NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3119	3.206	2.6	A₁	0.9595
3119	3.206	122.6	A₁	0.9595
3115	3.211	70.77	B₂	0.9595
3113	3.212	8.891	B₂	0.9595
3113	3.213	4.66	A₁	0.9595
3110	3.215	17.23	B₂	0.9595
3107	3.219	14.76	A₁	0.9595
3098	3.228	1.554	A₁	0.9595
3098	3.228	3.469	B₂	0.9595
3093	3.233	0.0001	A₁	0.9595
3093	3.233	3.151	B₂	0.9595
3089	3.238	5.511	A₁	0.9595
3086	3.241	3.556	B₂	0.9595
3083	3.244	1.985	B₂	0.9595
3074	3.253	12.59	A₁	0.9595
3074	3.253	91.2	B₂	0.9595
3064	3.264	36.04	A₁	0.9595
3063	3.264	16.59	B₂	0.9595
3059	3.269	2.142	A₁	0.9595
3059	3.269	0.0085	B₂	0.9595
1589	6.294	0.5875	A₁	0.9523
1588	6.295	0.1912	B₂	0.9523
1584	6.314	1.261	B₂	0.9523
1579	6.332	2.133	A₁	0.9523
1578	6.339	15.44	A₁	0.9523
1577	6.343	5.227	B₂	0.9523
1568	6.378	0.474	A₁	0.9523
1568	6.379	8.133	B₂	0.9523
1560	6.411	1.488	B₂	0.9523
1559	6.415	0.5733	A₁	0.9523
1545	6.471	2.478	B₂	0.9523
1536	6.512	0.4103	A₁	0.9523
1528	6.543	3.788	B₂	0.9523
1518	6.585	0.1487	A₁	0.9523
1485	6.733	1.118	A₁	0.9523
1483	6.741	0.1821	B₂	0.9523
1480	6.758	9.201	B₂	0.9523
1471	6.798	13.78	A₁	0.9523
1459	6.855	6.013	A₁	0.9523
1457	6.862	0.2301	B₂	0.9523
1453	6.88	13.5	B₂	0.9523
1434	6.974	3.619	A₁	0.9523
1423	7.03	106.8	B₂	0.9523
1418	7.054	0.181	A₁	0.9523
1390	7.193	8.255	B₂	0.9523
1386	7.215	2.1	B₂	0.9523
1378	7.255	0.0212	A₁	0.9523
1347	7.424	1.532	B₂	0.9523
1345	7.434	7.274	A₁	0.9523
1343	7.444	0.1075	A₁	0.9523
1336	7.485	0.0082	B₂	0.9523
1332	7.508	1.194	A₁	0.9523
1326	7.543	5.842	A₁	0.9523
1317	7.591	0.0012	B₂	0.9523
1316	7.597	3.456	A₁	0.9523
1303	7.674	0.2698	B₂	0.9523
1301	7.687	0.0994	A₁	0.9523
1297	7.712	0.0003	B₂	0.9523
1292	7.74	1.103	A₁	0.9523
1283	7.794	1.915	B₂	0.9523
1272	7.865	18.64	A₁	0.9523
1267	7.89	1.478	B₂	0.9523
1258	7.949	2.939	A₁	0.9523
1252	7.99	0.6812	B₂	0.9523
1250	8.001	0.0623	A₁	0.9523
1244	8.042	0.2384	A₁	0.9523
1234	8.101	1.54	B₂	0.9523
1227	8.152	0.5036	A₁	0.9523
1219	8.201	0.335	B₂	0.9523
1216	8.226	0.2101	A₁	0.9523
1194	8.374	0.9133	B₂	0.9523
1182	8.46	0.1028	A₁	0.9523
1179	8.483	3.275	B₂	0.9523
1174	8.514	0.0066	A₁	0.9523
1156	8.65	0.2504	B₂	0.9523
1135	8.813	0.7062	A₁	0.9523
1124	8.893	0.1985	A₁	0.9523
1111	9.002	4.301	B₂	0.9523
1105	9.048	1.9	A₁	0.9523
1105	9.049	0.7491	B₂	0.9523
1083	9.237	1.376	B₂	0.9523
1060	9.437	0.0252	A₁	0.9523
1058	9.45	3.024	B₂	0.9523
1052	9.505	2.039	A₁	0.9563
1046	9.558	0.7693	A₁	0.9563
1032	9.693	4.223	B₂	0.9563
1010	9.905	1.735	B₂	0.9563
997.3	10.03	0.0528	B₂	0.9563
994.8	10.05	0.2905	A₁	0.9563
982.1	10.18	0.0176	B₁	0.9563
982	10.18	0	A₂	0.9563
969.3	10.32	0	A₂	0.9563
967.5	10.34	0.7792	B₁	0.9563
951.5	10.51	0.0964	B₁	0.9563
941.8	10.62	0	A₂	0.9563
941.2	10.62	0	A₂	0.9563
933.3	10.71	1.141	B₁	0.9563
926.7	10.79	0	A₂	0.9563
921.1	10.86	0.1325	A₁	0.9563
885.1	11.3	0.1181	B₁	0.9563
883.4	11.32	0	A₂	0.9563
875.2	11.43	0.1267	B₂	0.9563
866.1	11.55	0.5708	A₁	0.9563
857.5	11.66	0	A₂	0.9563
856.9	11.67	0.0082	B₁	0.9563
822	12.17	6.321	B₁	0.9563
821.5	12.17	8.816	B₂	0.9563
817.9	12.23	0	A₂	0.9563
817.3	12.24	0	A₂	0.9563
814.4	12.28	6.975	B₁	0.9563
795.5	12.57	90.79	B₁	0.9563
791.1	12.64	2.415	B₂	0.9563
781.5	12.8	0	A₂	0.9563
775.5	12.89	0.574	A₁	0.9563
766.2	13.05	0.0219	A₁	0.9563
766	13.06	21.46	B₁	0.9563
757.8	13.2	0	A₂	0.9563
752.2	13.29	0	A₂	0.9563
751.8	13.3	169.5	B₁	0.9563
734	13.62	0	A₂	0.9563
733.5	13.63	1.395	B₁	0.9563
725.2	13.79	0.0257	B₂	0.9563
712.6	14.03	0	A₂	0.9563
710.6	14.07	0.0348	B₁	0.9563
691	14.47	0.2063	B₂	0.9563
687.9	14.54	0.2718	A₁	0.9563
664.6	15.05	2.8	B₂	0.9563
656.8	15.23	0.0687	B₁	0.9563
645.1	15.5	0.1802	A₁	0.9563
640.4	15.62	0	A₂	0.9563
633.8	15.78	1.809	A₁	0.9563
628.3	15.92	10.31	B₂	0.9563
618.3	16.17	3.751	B₂	0.9563
614.4	16.28	0	A₂	0.9563
609.8	16.4	0.884	A₁	0.9563
595.3	16.8	0.0485	B₁	0.9563
592.5	16.88	0	A₂	0.9563
572.7	17.46	3.124	B₁	0.9563
556.6	17.97	0.2084	B₁	0.9563
551	18.15	0.0224	B₂	0.9563
536.1	18.65	0	A₂	0.9563
535	18.69	0.1195	A₁	0.9563
526.5	18.99	8.131	B₂	0.9563
505.5	19.78	0	A₂	0.9563
499.2	20.03	0.5582	B₁	0.9563
486.9	20.54	3.804	B₂	0.9563
486.5	20.55	0.0686	A₁	0.9563
471.4	21.21	1.016	B₁	0.9563
456.5	21.91	0	A₂	0.9563
450.7	22.19	0	A₂	0.9563
439.3	22.76	0.4964	A₁	0.9563
430.8	23.21	3.754	B₁	0.9563
426.8	23.43	0.0598	A₁	0.9563
413.1	24.21	0.8065	B₂	0.9563
396	25.25	1.712	B₂	0.9563
364.5	27.43	0.0098	B₂	0.9563
358.1	27.93	0	A₂	0.9563
354	28.25	0.0156	A₁	0.9563
329.5	30.35	0	A₂	0.9563
324.3	30.84	0.0125	B₁	0.9563
299.8	33.36	0.0543	B₂	0.9563
297.5	33.61	0.2685	B₁	0.9563
287.4	34.8	0	A₂	0.9563
285.7	35	0.0635	A₁	0.9563
276.2	36.21	0.0306	B₁	0.9563
243.1	41.14	0	A₂	0.9563
215.3	46.45	0.0078	B₂	0.9563
210.8	47.43	0.0159	A₁	0.9563
187.1	53.44	0.1041	B₁	0.9563
129.8	77.04	0	A₂	0.9563
123.1	81.26	3.77	B₁	0.9563
121.3	82.45	0	A₂	0.9563
121.1	82.57	0.2766	A₁	0.9563
111.4	89.76	0.4485	B₁	0.9563
73.35	136.3	0.1033	B₁	0.9563
73.3	136.4	0	A₂	0.9563
41.45	241.2	0	A₂	0.9563
32.76	305.2	0.0384	B₁	0.9563
19.03	525.4	0.056	B₁	0.9563
12.34	810.3	0	A₂	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