NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3120	3.206	19.5	A'	0.9597
3118	3.208	9.17	A'	0.9597
3103	3.223	0.0086	A'	0.9597
3100	3.226	1.22	A'	0.9597
3090	3.236	12	A'	0.9597
3085	3.241	17.1	A'	0.9597
3085	3.242	30.3	A'	0.9597
3083	3.243	6.98	A'	0.9597
3082	3.245	6.09	A'	0.9597
3076	3.251	0.907	A'	0.9597
3073	3.254	3.87	A'	0.9597
3071	3.256	0.318	A'	0.9597
3070	3.257	0.803	A'	0.9597
3069	3.259	1.09	A'	0.9597
3067	3.261	3.25	A'	0.9597
3065	3.262	2.77	A'	0.9597
1612	6.203	33	A'	0.9691
1602	6.242	43.6	A'	0.9691
1595	6.268	165	A'	0.9691
1588	6.297	17.2	A'	0.9691
1583	6.317	119	A'	0.9691
1580	6.329	78.4	A'	0.9691
1570	6.37	80.5	A'	0.9691
1557	6.423	29.7	A'	0.9691
1553	6.438	4.03	A'	0.9691
1544	6.476	18.4	A'	0.9691
1532	6.528	1.44	A'	0.9691
1511	6.62	0.543	A'	0.9691
1500	6.667	9.76	A'	0.9691
1496	6.683	13	A'	0.9691
1488	6.722	1.73	A'	0.9691
1463	6.833	20.9	A'	0.9691
1460	6.847	45.2	A'	0.9691
1451	6.89	2.67	A'	0.9691
1445	6.921	21.6	A'	0.9691
1436	6.962	13.3	A'	0.9691
1429	6.998	4.68	A'	0.9691
1419	7.048	0.487	A'	0.9691
1417	7.058	9.87	A'	0.9691
1401	7.136	0.244	A'	0.9691
1393	7.177	4.85	A'	0.9691
1390	7.193	0.763	A'	0.9691
1381	7.244	39.9	A'	0.9691
1371	7.294	26.7	A'	0.9691
1361	7.35	13.3	A'	0.9691
1356	7.374	3.29	A'	0.9691
1346	7.43	18	A'	0.9691
1338	7.473	78.4	A'	0.9691
1331	7.511	29.9	A'	0.9691
1327	7.538	22.2	A'	0.9691
1309	7.639	5.79	A'	0.9691
1296	7.715	98.4	A'	0.9691
1288	7.761	37.1	A'	0.9691
1269	7.883	119	A'	0.9691
1258	7.95	22.3	A'	0.9691
1246	8.023	9.23	A'	0.9691
1238	8.079	16.5	A'	0.9691
1225	8.163	34	A'	0.9691
1213	8.243	0.0035	A'	0.9691
1208	8.279	110	A'	0.9691
1204	8.305	11.9	A'	0.9691
1188	8.42	36.1	A'	0.9691
1180	8.478	2.98	A'	0.9691
1168	8.565	9.53	A'	0.9691
1161	8.61	26.5	A'	0.9691
1152	8.683	6.12	A'	0.9691
1150	8.698	13.1	A'	0.9691
1134	8.817	0.859	A'	0.9691
1109	9.016	3.9	A'	0.9691
1099	9.099	5.59	A'	0.9691
1087	9.199	2.04	A'	0.9794
1084	9.226	4.58	A'	0.9691
1056	9.473	6.04	A'	0.9794
1023	9.774	4.09	A'	0.9794
997.2	10.03	2.92	A'	0.9794
976.1	10.24	0.0065	A"	0.9794
973.9	10.27	0.239	A"	0.9794
970.8	10.3	0.0486	A"	0.9794
966.9	10.34	0.219	A"	0.9794
962.4	10.39	0.0003	A"	0.9794
947.7	10.55	2.24	A'	0.9794
947	10.56	1.21	A"	0.9794
931.3	10.74	1.01	A'	0.9794
917.5	10.9	26.5	A"	0.9794
905.6	11.04	34.5	A"	0.9794
894.7	11.18	0.0179	A"	0.9794
887	11.27	1.11	A'	0.9794
882.8	11.33	6.75	A"	0.9794
865.2	11.56	0.774	A'	0.9794
857.7	11.66	49.9	A"	0.9794
841.9	11.88	3.48	A'	0.9794
827.3	12.09	3.76	A'	0.9794
824.5	12.13	2.58	A"	0.9794
814.3	12.28	2.12	A"	0.9794
803	12.45	1.01	A"	0.9794
791.6	12.63	0.454	A'	0.9794
791.3	12.64	3.28	A"	0.9794
782.1	12.79	57.3	A"	0.9794
768.2	13.02	2.07	A'	0.9794
758.4	13.19	0.0111	A"	0.9794
740.7	13.5	0.842	A"	0.9794
735.5	13.6	1.39	A"	0.9794
726.8	13.76	12.5	A"	0.9794
715.2	13.98	1.47	A"	0.9794
712	14.05	2.92	A'	0.9794
694.1	14.41	0.107	A'	0.9794
691.3	14.46	0.0649	A'	0.9794
679	14.73	1.59	A"	0.9794
661.2	15.12	0.736	A"	0.9794
654.5	15.28	1.27	A'	0.9794
644.6	15.51	0.349	A'	0.9794
624.1	16.02	1.05	A'	0.9794
619.1	16.15	2.12	A"	0.9794
614	16.29	1.92	A"	0.9794
605.1	16.53	6.24	A"	0.9794
602.7	16.59	0.572	A'	0.9794
600.6	16.65	0.0335	A"	0.9794
583.7	17.13	3.9	A'	0.9794
576.7	17.34	1.01	A"	0.9794
565.6	17.68	0.488	A'	0.9794
563.6	17.74	0.0034	A"	0.9794
542	18.45	0.271	A"	0.9794
537.9	18.59	0.76	A'	0.9794
531.5	18.82	0.106	A'	0.9794
520.1	19.23	0.326	A"	0.9794
508.8	19.65	0.698	A'	0.9794
508.2	19.68	3.02	A"	0.9794
489.9	20.41	1.36	A'	0.9794
479	20.88	0.0461	A"	0.9794
463	21.6	0.0013	A"	0.9794
442.4	22.6	0.472	A'	0.9794
433	23.09	0.849	A'	0.9794
420.8	23.77	0.0164	A"	0.9794
405.1	24.68	0.169	A'	0.9794
373.2	26.79	0.0942	A'	0.9794
367	27.24	0.0056	A"	0.9794
361.4	27.67	6.86	A'	0.9794
360.4	27.75	3.83	A"	0.9794
347.4	28.78	0.0883	A"	0.9794
326.8	30.6	0	A"	0.9794
312.7	31.98	1.21	A'	0.9794
295.4	33.86	1.43	A'	0.9794
283.4	35.28	1.16	A"	0.9794
277.5	36.04	0.413	A'	0.9794
268.6	37.24	0.205	A"	0.9794
238.8	41.88	2.18	A'	0.9794
234.7	42.62	0.0912	A"	0.9794
223.1	44.82	0.0288	A"	0.9794
188.5	53.04	0.0352	A"	0.9794
158.4	63.14	0.0396	A"	0.9794
132.8	75.31	0.0332	A"	0.9794
112.7	88.71	0.0335	A"	0.9794
96.64	103.5	3.26	A"	0.9794
78.66	127.1	2.32	A"	0.9794
44.7	223.7	0.119	A"	0.9794
32.82	304.7	0.0772	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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