NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3144	3.181	3.552	A	0.9595
3139	3.186	27.79	A	0.9595
3138	3.186	26.42	A	0.9595
3124	3.201	27.2	A	0.9595
3118	3.207	46.48	A	0.9595
3115	3.211	53.21	A	0.9595
3114	3.211	24.3	A	0.9595
3113	3.212	7.129	A	0.9595
3113	3.213	62.13	A	0.9595
3102	3.223	0.8392	A	0.9595
3101	3.225	16.6	A	0.9595
3099	3.227	5.143	A	0.9595
3098	3.228	11.69	A	0.9595
3097	3.229	16.93	A	0.9595
3096	3.23	21.25	A	0.9595
3094	3.232	7.9	A	0.9595
3093	3.233	9.038	A	0.9595
3092	3.234	2.302	A	0.9595
3091	3.235	7.139	A	0.9595
3085	3.242	9.303	A	0.9595
3075	3.252	55.74	A	0.9595
3075	3.253	23.38	A	0.9595
3074	3.253	49.97	A	0.9595
3064	3.263	40.55	A	0.9595
3063	3.264	23.51	A	0.9595
3063	3.265	10.13	A	0.9595
3063	3.265	10.44	A	0.9595
3059	3.269	0.2735	A	0.9595
3059	3.269	0.7583	A	0.9595
3059	3.269	0.5031	A	0.9595
1596	6.267	0.281	A	0.9523
1589	6.295	0.2743	A	0.9523
1589	6.295	0.2533	A	0.9523
1584	6.312	2.081	A	0.9523
1583	6.316	1.097	A	0.9523
1579	6.335	3.095	A	0.9523
1577	6.34	0.511	A	0.9523
1576	6.346	7.723	A	0.9523
1574	6.355	9.405	A	0.9523
1573	6.356	12.33	A	0.9523
1566	6.386	5.944	A	0.9523
1564	6.393	0.6155	A	0.9523
1560	6.409	5.029	A	0.9523
1559	6.413	3.014	A	0.9523
1553	6.441	0.1375	A	0.9523
1551	6.446	1.97	A	0.9523
1541	6.491	4.518	A	0.9523
1530	6.536	0.9214	A	0.9523
1521	6.576	24.59	A	0.9523
1502	6.657	5.024	A	0.9523
1491	6.707	10.43	A	0.9523
1486	6.728	16.99	A	0.9523
1485	6.735	0.4898	A	0.9523
1481	6.752	25.64	A	0.9523
1472	6.793	10.45	A	0.9523
1471	6.8	12.3	A	0.9523
1464	6.829	16.09	A	0.9523
1462	6.84	2.529	A	0.9523
1450	6.896	18.52	A	0.9523
1446	6.917	5.349	A	0.9523
1443	6.93	32.96	A	0.9523
1434	6.972	27.47	A	0.9523
1427	7.009	112.2	A	0.9523
1416	7.064	2.614	A	0.9523
1415	7.066	2.382	A	0.9523
1394	7.172	0.9846	A	0.9523
1392	7.186	15.93	A	0.9523
1380	7.247	0.2527	A	0.9523
1368	7.308	26.49	A	0.9523
1360	7.355	24.57	A	0.9523
1341	7.456	1.731	A	0.9523
1338	7.474	0.1258	A	0.9523
1333	7.5	1.06	A	0.9523
1328	7.528	1.467	A	0.9523
1324	7.555	1.142	A	0.9523
1319	7.584	0.8629	A	0.9523
1318	7.589	0.5014	A	0.9523
1317	7.594	0.4349	A	0.9523
1315	7.603	2.513	A	0.9523
1314	7.612	0.2766	A	0.9523
1306	7.655	0.2112	A	0.9523
1306	7.659	1.279	A	0.9523
1302	7.679	0.1806	A	0.9523
1297	7.71	0.4969	A	0.9523
1293	7.734	0.7713	A	0.9523
1291	7.744	0.1195	A	0.9523
1288	7.763	0.5198	A	0.9523
1280	7.813	0.224	A	0.9523
1277	7.83	10.57	A	0.9523
1269	7.881	4.742	A	0.9523
1264	7.912	1.692	A	0.9523
1259	7.946	0.4549	A	0.9523
1254	7.974	3.552	A	0.9523
1253	7.982	12.19	A	0.9523
1241	8.059	0.0876	A	0.9523
1238	8.079	2.493	A	0.9523
1229	8.137	6.144	A	0.9523
1223	8.174	0.0622	A	0.9523
1220	8.194	1.355	A	0.9523
1212	8.25	1.434	A	0.9523
1204	8.303	0.1919	A	0.9523
1203	8.315	0.8516	A	0.9523
1201	8.328	0.1594	A	0.9523
1190	8.402	1.773	A	0.9523
1183	8.456	0.869	A	0.9523
1181	8.466	0.8684	A	0.9523
1181	8.469	3.042	A	0.9523
1163	8.599	0.6669	A	0.9523
1147	8.722	0.0256	A	0.9523
1143	8.748	0.1428	A	0.9523
1118	8.949	0.6995	A	0.9523
1116	8.96	2.748	A	0.9523
1114	8.98	1.917	A	0.9523
1108	9.026	3.994	A	0.9523
1103	9.068	0.2606	A	0.9523
1101	9.079	0.5273	A	0.9523
1092	9.161	0.5462	A	0.9523
1078	9.277	0.5493	A	0.9523
1073	9.317	0.9734	A	0.9523
1065	9.386	0.2805	A	0.9523
1061	9.423	3.852	A	0.9563
1055	9.479	0.3606	A	0.9563
1052	9.506	3.134	A	0.9563
1041	9.603	4.499	A	0.9563
1024	9.764	0.7448	A	0.9563
1011	9.894	0.1055	A	0.9563
1006	9.942	1.565	A	0.9563
999.3	10.01	1.589	A	0.9563
995.9	10.04	1.043	A	0.9563
995.3	10.05	0.565	A	0.9563
982.5	10.18	0.0052	A	0.9563
982.1	10.18	0.0213	A	0.9563
980.5	10.2	0.0021	A	0.9563
970.9	10.3	0.7131	A	0.9563
967.5	10.34	0.3675	A	0.9563
966.8	10.34	0.6777	A	0.9563
964.1	10.37	0.0056	A	0.9563
944.3	10.59	0.0824	A	0.9563
936.6	10.68	0.1913	A	0.9563
934.9	10.7	1.701	A	0.9563
930.4	10.75	0.7976	A	0.9563
925.5	10.8	0.2245	A	0.9563
895.6	11.17	1.248	A	0.9563
891.7	11.22	0.0356	A	0.9563
888.6	11.25	0.0739	A	0.9563
886.3	11.28	1.697	A	0.9563
880.9	11.35	0.2071	A	0.9563
869	11.51	0.4717	A	0.9563
867	11.53	8.321	A	0.9563
858.6	11.65	0.58	A	0.9563
858.2	11.65	0.8908	A	0.9563
857.2	11.67	0.7335	A	0.9563
851.3	11.75	35.49	A	0.9563
850.1	11.76	1.98	A	0.9563
842.5	11.87	1.39	A	0.9563
840.1	11.9	2.155	A	0.9563
822.2	12.16	0.0124	A	0.9563
820.2	12.19	0.0925	A	0.9563
815	12.27	4.375	A	0.9563
808.7	12.37	2.661	A	0.9563
794.3	12.59	29.35	A	0.9563
791.3	12.64	1.679	A	0.9563
790	12.66	47.21	A	0.9563
787.5	12.7	0.9854	A	0.9563
777.6	12.86	0.131	A	0.9563
776.7	12.88	20.2	A	0.9563
762.4	13.12	1.464	A	0.9563
758.4	13.19	47.75	A	0.9563
755	13.24	4.067	A	0.9563
753.3	13.27	121.1	A	0.9563
752.5	13.29	85.44	A	0.9563
750.7	13.32	1.452	A	0.9563
741	13.49	3.774	A	0.9563
739	13.53	0.7971	A	0.9563
734.4	13.62	0.1248	A	0.9563
723.1	13.83	0.4942	A	0.9563
722.3	13.84	1.423	A	0.9563
712.3	14.04	0.023	A	0.9563
710.8	14.07	0.4618	A	0.9563
707.8	14.13	0.052	A	0.9563
700.1	14.28	1.168	A	0.9563
696.3	14.36	8.032	A	0.9563
685.4	14.59	0.2817	A	0.9563
683.6	14.63	0.0544	A	0.9563
672.2	14.88	0.4347	A	0.9563
661.2	15.12	0.9471	A	0.9563
660.8	15.13	0.108	A	0.9563
659	15.17	2.58	A	0.9563
643.4	15.54	8.463	A	0.9563
634.6	15.76	9.69	A	0.9563
630.4	15.86	2.872	A	0.9563
629.8	15.88	1.337	A	0.9563
626.6	15.96	1.57	A	0.9563
620.2	16.12	0.2791	A	0.9563
616.8	16.21	0.6732	A	0.9563
607.1	16.47	0.1499	A	0.9563
602.4	16.6	0.1027	A	0.9563
600	16.67	1.745	A	0.9563
584.8	17.1	0.0318	A	0.9563
583.1	17.15	0.7266	A	0.9563
563.6	17.74	4.536	A	0.9563
554.3	18.04	0.0022	A	0.9563
551.7	18.13	1.052	A	0.9563
548.4	18.23	2.134	A	0.9563
543.6	18.4	0.0104	A	0.9563
527.4	18.96	0.5079	A	0.9563
523.8	19.09	14.69	A	0.9563
507.7	19.7	6.656	A	0.9563
506.7	19.73	0.7909	A	0.9563
488.9	20.45	0.6127	A	0.9563
486.6	20.55	0.1534	A	0.9563
482.7	20.72	2.032	A	0.9563
474.1	21.09	0.1511	A	0.9563
467.4	21.39	4.27	A	0.9563
462.2	21.64	0.9243	A	0.9563
452.9	22.08	1.01	A	0.9563
450.8	22.18	0.2905	A	0.9563
444.6	22.49	0.4973	A	0.9563
435.3	22.97	2.697	A	0.9563
426.3	23.46	0.3333	A	0.9563
416.9	23.99	1.084	A	0.9563
414.6	24.12	0.8418	A	0.9563
412.3	24.26	1.147	A	0.9563
409.5	24.42	0.3555	A	0.9563
401.9	24.88	0.6834	A	0.9563
392.4	25.48	0.0901	A	0.9563
389.4	25.68	0.7361	A	0.9563
358.9	27.87	0.4836	A	0.9563
349.8	28.59	0.5128	A	0.9563
332.8	30.05	0.0621	A	0.9563
324.1	30.86	0.0181	A	0.9563
317.4	31.51	0.2778	A	0.9563
306.7	32.61	0.0044	A	0.9563
305.5	32.74	0.0133	A	0.9563
301.4	33.18	0.1918	A	0.9563
293.7	34.04	0.0005	A	0.9563
273.5	36.56	0.0431	A	0.9563
271.5	36.83	0.2246	A	0.9563
244.3	40.93	0.2125	A	0.9563
237.5	42.1	0.7429	A	0.9563
214.8	46.55	0.3284	A	0.9563
201.5	49.64	0.0816	A	0.9563
183.2	54.58	0.0087	A	0.9563
181.6	55.05	0.0489	A	0.9563
158.3	63.19	0.0019	A	0.9563
151.1	66.19	0.0178	A	0.9563
138.9	71.97	0.1186	A	0.9563
135.1	74.01	0.654	A	0.9563
124.1	80.55	0.2673	A	0.9563
109	91.72	3.218	A	0.9563
107.5	93.03	0.058	A	0.9563
100.7	99.26	0.0245	A	0.9563
96.83	103.3	0.1037	A	0.9563
88.55	112.9	0.0774	A	0.9563
71.3	140.3	0.0233	A	0.9563
70.13	142.6	0.0034	A	0.9563
51.09	195.7	0.3093	A	0.9563
47.87	208.9	0.0981	A	0.9563
31.94	313	0.0089	A	0.9563
23.59	424	0.0669	A	0.9563
13.7	730.1	0.0122	A	0.9563
10.57	946.3	0.0037	A	0.9563
6.246	1601	0.0014	A	0.9563
6.031	1658	0.0003	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