NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3154	3.17	30.92	A	0.9595
3152	3.172	18.97	A	0.9595
3151	3.174	41.71	A	0.9595
3150	3.175	119.1	A	0.9595
3148	3.177	26.62	A	0.9595
3131	3.194	6.205	A	0.9595
3122	3.203	172.6	A	0.9595
3121	3.204	157.9	A	0.9595
3116	3.209	15.76	A	0.9595
3115	3.211	5.799	A	0.9595
3111	3.215	2.543	A	0.9595
3108	3.218	10.09	A	0.9595
3107	3.219	10.24	A	0.9595
3105	3.22	68.04	A	0.9595
3104	3.222	13.62	A	0.9595
3103	3.223	21.73	A	0.9595
3100	3.226	27.79	A	0.9595
3100	3.226	32.98	A	0.9595
3098	3.228	15.11	A	0.9595
3095	3.231	12.34	A	0.9595
3087	3.24	34.74	A	0.9595
3086	3.241	26.37	A	0.9595
3085	3.241	85.87	A	0.9595
3084	3.243	6.892	A	0.9595
3083	3.244	16.21	A	0.9595
3082	3.244	24.07	A	0.9595
3080	3.246	6.736	A	0.9595
3073	3.254	0.8689	A	0.9595
3073	3.254	0.9823	A	0.9595
3072	3.256	0.8418	A	0.9595
3071	3.256	0.0911	A	0.9595
3069	3.258	0.3029	A	0.9595
1589	6.293	7.221	A	0.9523
1587	6.3	7.288	A	0.9523
1584	6.312	68.69	A	0.9523
1578	6.338	335.7	A	0.9523
1575	6.347	245.2	A	0.9523
1571	6.367	623.8	A	0.9523
1565	6.391	242.2	A	0.9523
1559	6.414	12.87	A	0.9523
1552	6.442	654.6	A	0.9523
1547	6.463	291.1	A	0.9523
1546	6.468	16.53	A	0.9523
1543	6.481	51.22	A	0.9523
1542	6.486	573.6	A	0.9523
1535	6.513	734.1	A	0.9523
1533	6.524	1318	A	0.9523
1524	6.56	194.4	A	0.9523
1508	6.632	1022	A	0.9523
1499	6.673	582	A	0.9523
1495	6.69	117.4	A	0.9523
1490	6.711	28.58	A	0.9523
1487	6.724	38.43	A	0.9523
1482	6.75	21.29	A	0.9523
1479	6.761	30.11	A	0.9523
1474	6.785	40.2	A	0.9523
1466	6.823	173.3	A	0.9523
1453	6.881	4.484	A	0.9523
1449	6.9	17.35	A	0.9523
1447	6.909	60.46	A	0.9523
1445	6.92	142.1	A	0.9523
1441	6.941	6.949	A	0.9523
1439	6.949	121.1	A	0.9523
1432	6.982	78.45	A	0.9523
1431	6.989	16.46	A	0.9523
1429	6.997	31.05	A	0.9523
1427	7.008	29.64	A	0.9523
1415	7.068	1574	A	0.9523
1393	7.179	8.315	A	0.9523
1389	7.197	1.301	A	0.9523
1388	7.204	36.3	A	0.9523
1361	7.345	102.2	A	0.9523
1341	7.456	24.85	A	0.9523
1337	7.48	9.824	A	0.9523
1334	7.497	20.24	A	0.9523
1329	7.524	16.37	A	0.9523
1324	7.554	36.94	A	0.9523
1321	7.572	27.13	A	0.9523
1319	7.582	182	A	0.9523
1314	7.61	35.61	A	0.9523
1313	7.617	195.9	A	0.9523
1312	7.622	625.2	A	0.9523
1307	7.652	412.5	A	0.9523
1302	7.681	529.9	A	0.9523
1301	7.684	428	A	0.9523
1300	7.694	512.3	A	0.9523
1297	7.709	310.6	A	0.9523
1290	7.749	115.8	A	0.9523
1288	7.765	422.3	A	0.9523
1283	7.794	645.5	A	0.9523
1273	7.853	1026	A	0.9523
1269	7.878	264.4	A	0.9523
1257	7.953	392.8	A	0.9523
1246	8.025	916.6	A	0.9523
1241	8.058	139.1	A	0.9523
1239	8.068	194.5	A	0.9523
1237	8.085	1568	A	0.9523
1231	8.121	5.622	A	0.9523
1231	8.126	179.2	A	0.9523
1226	8.156	482.5	A	0.9523
1220	8.195	279.1	A	0.9523
1208	8.28	59.2	A	0.9523
1200	8.334	199.3	A	0.9523
1200	8.336	85.93	A	0.9523
1193	8.384	24.64	A	0.9523
1190	8.403	1.083	A	0.9523
1189	8.413	413.8	A	0.9523
1188	8.42	111.3	A	0.9523
1181	8.466	21.18	A	0.9523
1179	8.483	6.824	A	0.9523
1167	8.57	35.22	A	0.9523
1132	8.836	3.869	A	0.9523
1131	8.844	0.9681	A	0.9523
1119	8.939	18.32	A	0.9523
1115	8.972	6.834	A	0.9523
1103	9.065	51.36	A	0.9523
1102	9.072	28.35	A	0.9523
1101	9.084	46.57	A	0.9523
1088	9.188	4.272	A	0.9523
1083	9.231	170.5	A	0.9523
1062	9.418	28.16	A	0.9563
1061	9.427	3.913	A	0.9563
1059	9.445	34.16	A	0.9523
1058	9.453	2.792	A	0.9563
1053	9.498	2.25	A	0.9563
1048	9.543	4.33	A	0.9563
1047	9.55	8.431	A	0.9563
1021	9.791	87.14	A	0.9563
1010	9.903	0.1672	A	0.9563
1002	9.985	18.96	A	0.9563
996.5	10.04	10.14	A	0.9563
995.9	10.04	0.0544	A	0.9563
994.7	10.05	0.1312	A	0.9563
993.9	10.06	1.287	A	0.9563
993.7	10.06	66.56	A	0.9563
991.2	10.09	96.66	A	0.9563
990.5	10.1	0.0013	A	0.9563
990.2	10.1	0.0794	A	0.9563
987.1	10.13	7.964	A	0.9563
981.5	10.19	0.062	A	0.9563
979.6	10.21	0.2066	A	0.9563
949.6	10.53	1.84	A	0.9563
947.4	10.55	1.478	A	0.9563
944.3	10.59	0.6357	A	0.9563
939.5	10.64	0.21	A	0.9563
939.5	10.64	0.011	A	0.9563
921.9	10.85	100.3	A	0.9563
903	11.07	0.0594	A	0.9563
900.2	11.11	0.1601	A	0.9563
873.1	11.45	1.095	A	0.9563
870.6	11.49	9.811	A	0.9563
867.4	11.53	41.11	A	0.9563
867.1	11.53	75.62	A	0.9563
864.3	11.57	0.4436	A	0.9563
863.7	11.58	6.576	A	0.9563
862.4	11.6	9.189	A	0.9563
861.4	11.61	0.0217	A	0.9563
859.9	11.63	11.4	A	0.9563
853.1	11.72	24.03	A	0.9563
849.4	11.77	16.34	A	0.9563
844.3	11.84	1.046	A	0.9563
831.5	12.03	53.33	A	0.9563
819.9	12.2	13.61	A	0.9563
819.1	12.21	197.6	A	0.9563
794	12.59	60.77	A	0.9563
787.7	12.7	67.88	A	0.9563
776.9	12.87	3.763	A	0.9563
769.9	12.99	0.6239	A	0.9563
767.8	13.02	14.57	A	0.9563
766.7	13.04	2.548	A	0.9563
766.6	13.04	362.6	A	0.9563
762.3	13.12	1.11	A	0.9563
760.1	13.16	1.946	A	0.9563
759.1	13.17	112.5	A	0.9563
756.4	13.22	130.3	A	0.9563
747.2	13.38	0.2132	A	0.9563
740.2	13.51	0.2268	A	0.9563
730.1	13.7	0.7739	A	0.9563
721.3	13.86	41.01	A	0.9563
720	13.89	0.3415	A	0.9563
716.6	13.95	16.87	A	0.9563
711.2	14.06	18.67	A	0.9563
707.2	14.14	168.9	A	0.9563
705.2	14.18	5.452	A	0.9563
697.4	14.34	48.22	A	0.9563
695.6	14.38	0.3517	A	0.9563
693.5	14.42	70.86	A	0.9563
685	14.6	21.52	A	0.9563
680.9	14.69	0.6796	A	0.9563
677.2	14.77	6.372	A	0.9563
665.9	15.02	32.95	A	0.9563
662.8	15.09	0.2788	A	0.9563
657.6	15.21	2.493	A	0.9563
652	15.34	0.5853	A	0.9563
641.9	15.58	3.315	A	0.9563
634	15.77	0.7003	A	0.9563
629.7	15.88	39.7	A	0.9563
626	15.97	47.75	A	0.9563
624.4	16.01	11.12	A	0.9563
619.4	16.14	0.8037	A	0.9563
610.4	16.38	1.848	A	0.9563
603.8	16.56	0.3128	A	0.9563
598.6	16.71	0.6842	A	0.9563
553.4	18.07	4.517	A	0.9563
553	18.08	5.952	A	0.9563
550.3	18.17	0.0874	A	0.9563
545.8	18.32	0.1963	A	0.9563
540.8	18.49	2.109	A	0.9563
535.7	18.67	0.9841	A	0.9563
533.1	18.76	0.5101	A	0.9563
528.7	18.91	0.5338	A	0.9563
527.5	18.96	0.4774	A	0.9563
521.1	19.19	1.018	A	0.9563
496.3	20.15	0.8938	A	0.9563
492.8	20.29	0.8742	A	0.9563
490.2	20.4	9.677	A	0.9563
468.6	21.34	0.9713	A	0.9563
453.6	22.05	0.7342	A	0.9563
442.5	22.6	0.1158	A	0.9563
435	22.99	40.05	A	0.9563
434.5	23.02	6.647	A	0.9563
433.3	23.08	6.362	A	0.9563
425.9	23.48	5.695	A	0.9563
424.2	23.57	0.9426	A	0.9563
415.3	24.08	1.363	A	0.9563
408.5	24.48	3.338	A	0.9563
406.6	24.6	0.4514	A	0.9563
405.2	24.68	3.498	A	0.9563
404.2	24.74	8.645	A	0.9563
402.2	24.87	42.89	A	0.9563
401.9	24.88	11.79	A	0.9563
394.9	25.32	0.5997	A	0.9563
383.7	26.06	1.489	A	0.9563
363.2	27.53	0.4505	A	0.9563
342.4	29.2	0.1884	A	0.9563
332.8	30.05	2.721	A	0.9563
322	31.06	0.0253	A	0.9563
291.3	34.33	1.363	A	0.9563
271.5	36.84	2.181	A	0.9563
268.8	37.2	0.0315	A	0.9563
267.5	37.38	0.0299	A	0.9563
242.7	41.21	14.53	A	0.9563
235.2	42.53	3.434	A	0.9563
216.3	46.24	10.15	A	0.9563
213	46.94	1.69	A	0.9563
210.7	47.46	54.66	A	0.9563
186.4	53.65	0.933	A	0.9563
178.6	56	0.6596	A	0.9563
171.2	58.39	18.86	A	0.9563
152.2	65.68	0.0467	A	0.9563
136.1	73.45	0.5466	A	0.9563
128.3	77.97	0.0716	A	0.9563
127	78.77	1.154	A	0.9563
124.6	80.23	0.0374	A	0.9563
124.3	80.47	0.3337	A	0.9563
104.7	95.51	0.1319	A	0.9563
88.43	113.1	0.0249	A	0.9563
75.11	133.1	0.6698	A	0.9563
70.5	141.8	0.2626	A	0.9563
68.42	146.2	0.1964	A	0.9563
66.59	150.2	1.736	A	0.9563
56.44	177.2	0.5279	A	0.9563
46.49	215.1	0.3965	A	0.9563
34.57	289.3	0.0044	A	0.9563
34.19	292.5	0.0088	A	0.9563
32.65	306.2	0.1707	A	0.9563
10.83	923.6	0.004	A	0.9563
7.886	1268	0.019	A	0.9563
4.496	2224	0.0006	A	0.9563
3.556	2812	0.0012	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS