NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.171	18.42	A	0.9595
3151	3.173	35.11	A	0.9595
3150	3.175	36.47	A	0.9595
3133	3.192	101.2	A	0.9595
3132	3.193	46.21	A	0.9595
3130	3.195	2.621	A	0.9595
3124	3.201	45.84	A	0.9595
3123	3.202	28.98	A	0.9595
3121	3.204	152.7	A	0.9595
3116	3.21	1.891	A	0.9595
3110	3.215	14.06	A	0.9595
3107	3.219	3.015	A	0.9595
3106	3.219	0.6596	A	0.9595
3104	3.221	4.569	A	0.9595
3104	3.222	64.1	A	0.9595
3102	3.223	13.92	A	0.9595
3101	3.225	16.64	A	0.9595
3100	3.226	3.224	A	0.9595
3098	3.228	9.656	A	0.9595
3094	3.232	8.564	A	0.9595
3088	3.239	40.74	A	0.9595
3085	3.241	44.95	A	0.9595
3084	3.243	25.95	A	0.9595
3082	3.244	16.95	A	0.9595
3081	3.246	29.05	A	0.9595
3081	3.246	5.311	A	0.9595
3075	3.252	0.6879	A	0.9595
3071	3.256	0.3974	A	0.9595
3071	3.256	0.8115	A	0.9595
3067	3.26	0.5352	A	0.9595
1591	6.285	0.6933	A	0.9523
1586	6.305	18.99	A	0.9523
1586	6.307	1.171	A	0.9523
1580	6.329	54.74	A	0.9523
1577	6.339	58.6	A	0.9523
1574	6.352	43.81	A	0.9523
1568	6.379	150.6	A	0.9523
1565	6.391	1187	A	0.9523
1556	6.428	1785	A	0.9523
1552	6.445	24	A	0.9523
1549	6.455	153.2	A	0.9523
1548	6.461	533.4	A	0.9523
1544	6.478	2584	A	0.9523
1537	6.507	96.89	A	0.9523
1534	6.518	170.5	A	0.9523
1524	6.562	0.69	A	0.9523
1517	6.591	15.57	A	0.9523
1512	6.612	42.19	A	0.9523
1499	6.669	53.72	A	0.9523
1491	6.705	43.87	A	0.9523
1489	6.716	3.026	A	0.9523
1485	6.735	61.84	A	0.9523
1477	6.771	9.814	A	0.9523
1471	6.8	19.14	A	0.9523
1468	6.811	95.96	A	0.9523
1466	6.824	59.31	A	0.9523
1457	6.864	4.1	A	0.9523
1450	6.897	5.864	A	0.9523
1447	6.911	16.8	A	0.9523
1443	6.931	1.36	A	0.9523
1437	6.96	4.519	A	0.9523
1435	6.969	55.54	A	0.9523
1430	6.993	17.73	A	0.9523
1420	7.045	409.6	A	0.9523
1419	7.049	122	A	0.9523
1402	7.135	56.34	A	0.9523
1392	7.185	106.7	A	0.9523
1389	7.2	49.03	A	0.9523
1374	7.278	5.42	A	0.9523
1354	7.388	21.53	A	0.9523
1352	7.399	45.21	A	0.9523
1345	7.434	4.655	A	0.9523
1342	7.454	35.22	A	0.9523
1339	7.468	8.941	A	0.9523
1332	7.507	69.06	A	0.9523
1327	7.538	27.85	A	0.9523
1323	7.556	6.199	A	0.9523
1320	7.573	246.9	A	0.9523
1319	7.584	255.6	A	0.9523
1314	7.611	278.4	A	0.9523
1312	7.623	62.59	A	0.9523
1308	7.643	130.7	A	0.9523
1304	7.669	255.8	A	0.9523
1299	7.698	7.786	A	0.9523
1298	7.705	426.3	A	0.9523
1295	7.723	19.37	A	0.9523
1290	7.749	761.8	A	0.9523
1286	7.776	253.9	A	0.9523
1275	7.84	281.4	A	0.9523
1269	7.878	188.8	A	0.9523
1264	7.909	109.1	A	0.9523
1254	7.973	13.78	A	0.9523
1252	7.987	215.4	A	0.9523
1246	8.023	1342	A	0.9523
1243	8.044	35.5	A	0.9523
1237	8.085	973.1	A	0.9523
1232	8.119	439.6	A	0.9523
1231	8.125	723.6	A	0.9523
1224	8.172	335.7	A	0.9523
1223	8.178	28.41	A	0.9523
1210	8.264	60.38	A	0.9523
1204	8.304	225.8	A	0.9523
1191	8.399	22.59	A	0.9523
1189	8.412	8.735	A	0.9523
1188	8.418	156	A	0.9523
1185	8.437	59.67	A	0.9523
1181	8.469	24.7	A	0.9523
1177	8.499	72.97	A	0.9523
1166	8.575	25.52	A	0.9523
1138	8.787	100.9	A	0.9523
1131	8.839	0.7949	A	0.9523
1115	8.966	12.01	A	0.9523
1108	9.024	90.38	A	0.9523
1107	9.034	113.2	A	0.9523
1102	9.074	4.207	A	0.9523
1090	9.175	35.87	A	0.9523
1081	9.25	224.4	A	0.9523
1060	9.437	11.52	A	0.9523
1059	9.44	31.39	A	0.9563
1059	9.444	16.62	A	0.9523
1057	9.463	0.6039	A	0.9563
1055	9.48	3.952	A	0.9563
1050	9.527	9.646	A	0.9563
1040	9.617	3.684	A	0.9563
1022	9.785	2.548	A	0.9563
1009	9.912	0.7353	A	0.9563
1003	9.971	115.3	A	0.9563
998.6	10.01	0.0225	A	0.9563
995.3	10.05	19.05	A	0.9563
994.2	10.06	0.0768	A	0.9563
992.5	10.08	45.68	A	0.9563
992.1	10.08	0.7051	A	0.9563
990.1	10.1	9.329	A	0.9563
988.5	10.12	0.0023	A	0.9563
985.2	10.15	0.0105	A	0.9563
984.1	10.16	0.0754	A	0.9563
961.5	10.4	0.2234	A	0.9563
957	10.45	0.1731	A	0.9563
947.6	10.55	1.79	A	0.9563
946.2	10.57	0.2331	A	0.9563
942	10.62	0.6516	A	0.9563
937.7	10.66	0.2334	A	0.9563
928.6	10.77	18.51	A	0.9563
901.8	11.09	0.0643	A	0.9563
900.1	11.11	0.6654	A	0.9563
885.6	11.29	65.33	A	0.9563
872.5	11.46	1.514	A	0.9563
869.4	11.5	9.728	A	0.9563
864.3	11.57	0.1986	A	0.9563
862.3	11.6	1.224	A	0.9563
861.2	11.61	0.3466	A	0.9563
859.5	11.63	15.17	A	0.9563
854.9	11.7	0.2826	A	0.9563
852.5	11.73	25.88	A	0.9563
847.6	11.8	234.2	A	0.9563
841.9	11.88	0.1757	A	0.9563
826.9	12.09	35.95	A	0.9563
823.9	12.14	4.78	A	0.9563
819.3	12.21	0.6551	A	0.9563
811.6	12.32	0.0044	A	0.9563
797.6	12.54	85.02	A	0.9563
787	12.71	22.35	A	0.9563
776.8	12.87	1.022	A	0.9563
772	12.95	26.48	A	0.9563
770.8	12.97	0.4043	A	0.9563
767.8	13.02	15.1	A	0.9563
763.2	13.1	0.1695	A	0.9563
758.4	13.19	0.0901	A	0.9563
756.5	13.22	148.9	A	0.9563
754	13.26	71.76	A	0.9563
753.3	13.27	34.21	A	0.9563
744.3	13.44	0.3069	A	0.9563
739.9	13.52	12.85	A	0.9563
734.9	13.61	0.8488	A	0.9563
721.5	13.86	46.97	A	0.9563
718.7	13.91	2.71	A	0.9563
717.3	13.94	0.0225	A	0.9563
712.7	14.03	27.82	A	0.9563
707.6	14.13	31.89	A	0.9563
702.8	14.23	0.1216	A	0.9563
695.8	14.37	33.66	A	0.9563
695.5	14.38	0.6298	A	0.9563
689.8	14.5	16.12	A	0.9563
677.2	14.77	0.8802	A	0.9563
673.9	14.84	65.24	A	0.9563
669.6	14.93	0.4136	A	0.9563
659.4	15.17	0.2068	A	0.9563
649	15.41	1.063	A	0.9563
639.2	15.64	49.1	A	0.9563
632.5	15.81	19.2	A	0.9563
628.6	15.91	3.144	A	0.9563
627.8	15.93	33.45	A	0.9563
625.2	16	0.7296	A	0.9563
621.3	16.1	0.8541	A	0.9563
620.5	16.12	1.174	A	0.9563
614.2	16.28	0.8613	A	0.9563
611.6	16.35	0.6999	A	0.9563
599.4	16.68	0.6822	A	0.9563
569.6	17.56	29.28	A	0.9563
567.7	17.61	2.859	A	0.9563
561.4	17.81	1.692	A	0.9563
552.6	18.1	0.1613	A	0.9563
548	18.25	0.8733	A	0.9563
546.2	18.31	0.0612	A	0.9563
534.5	18.71	0.0782	A	0.9563
523.3	19.11	0.7224	A	0.9563
522.3	19.14	1.957	A	0.9563
510.3	19.6	1.358	A	0.9563
506.4	19.75	0.0668	A	0.9563
492.3	20.31	4.527	A	0.9563
486.2	20.57	6.755	A	0.9563
476	21.01	0.4421	A	0.9563
468	21.37	1.85	A	0.9563
465.9	21.46	1.848	A	0.9563
457.4	21.86	0.9366	A	0.9563
447.4	22.35	5.788	A	0.9563
437.1	22.88	0.5429	A	0.9563
436.6	22.9	16.62	A	0.9563
433.6	23.06	0.995	A	0.9563
425.5	23.5	3.557	A	0.9563
420.5	23.78	12.77	A	0.9563
414.1	24.15	5.586	A	0.9563
411.3	24.31	0.128	A	0.9563
403.6	24.78	1.122	A	0.9563
402.5	24.85	1.756	A	0.9563
400.1	24.99	8.42	A	0.9563
390.1	25.63	0.9286	A	0.9563
352.7	28.35	0.5508	A	0.9563
347.2	28.8	1.018	A	0.9563
327.1	30.57	0.1081	A	0.9563
314.7	31.77	0.3183	A	0.9563
313.8	31.87	0.2266	A	0.9563
297.8	33.58	0.0113	A	0.9563
292.3	34.21	19.87	A	0.9563
290.1	34.47	4.861	A	0.9563
285.4	35.03	0.1148	A	0.9563
269.6	37.09	0.0142	A	0.9563
255.7	39.11	61.61	A	0.9563
247.7	40.38	1.344	A	0.9563
243.4	41.08	7.105	A	0.9563
223.6	44.73	0.901	A	0.9563
198.3	50.44	2.568	A	0.9563
193.7	51.63	0.272	A	0.9563
160.6	62.26	0.2147	A	0.9563
156.4	63.96	3.196	A	0.9563
145.1	68.91	0.0178	A	0.9563
140	71.43	0.7105	A	0.9563
134.5	74.34	4.127	A	0.9563
123.1	81.24	2.693	A	0.9563
107.4	93.12	0.5116	A	0.9563
107.3	93.22	1.269	A	0.9563
93.83	106.6	0.695	A	0.9563
92.19	108.5	0.7346	A	0.9563
72.25	138.4	0.0065	A	0.9563
69.92	143	0.1397	A	0.9563
57.13	175.1	0.7363	A	0.9563
49.65	201.4	0.1053	A	0.9563
38.32	260.9	0.0216	A	0.9563
32.35	309.2	0.3229	A	0.9563
30.67	326.1	0.0024	A	0.9563
24.97	400.5	0.0211	A	0.9563
9.941	1006	0.0028	A	0.9563
4.659	2146	0.0132	A	0.9563
2.22	4505	0.0077	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