NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3162	3.162	4.432	A	0.9597
3156	3.168	8.044	A	0.9597
3151	3.173	14.96	A	0.9597
3140	3.185	13.31	A	0.9597
3133	3.192	9.912	A	0.9597
3132	3.193	27.29	A	0.9597
3127	3.197	53.69	A	0.9597
3123	3.202	3.18	A	0.9597
3122	3.203	0.2455	A	0.9597
3120	3.205	1.949	A	0.9597
3113	3.213	2.357	A	0.9597
3111	3.215	7.896	A	0.9597
3110	3.216	9.934	A	0.9597
3108	3.217	2.14	A	0.9597
3107	3.218	5.639	A	0.9597
3106	3.219	18.37	A	0.9597
3104	3.222	2.12	A	0.9597
3102	3.224	5.807	A	0.9597
3098	3.228	17.54	A	0.9597
3095	3.231	3.245	A	0.9597
3094	3.232	4.446	A	0.9597
3093	3.233	4.814	A	0.9597
3090	3.237	0.9036	A	0.9597
3089	3.237	5.053	A	0.9597
3085	3.242	0.2989	A	0.9597
3083	3.244	0.044	A	0.9597
3083	3.244	0.0013	A	0.9597
3079	3.248	0.0407	A	0.9597
1613	6.2	18.96	A	0.9691
1610	6.213	61.69	A	0.9691
1605	6.231	33.23	A	0.9691
1601	6.246	2.152	A	0.9691
1596	6.266	35.35	A	0.9691
1593	6.276	671.5	A	0.9691
1589	6.292	1354	A	0.9691
1585	6.31	318.9	A	0.9691
1575	6.349	243.9	A	0.9691
1572	6.359	127.5	A	0.9691
1571	6.367	1117	A	0.9691
1564	6.392	211.5	A	0.9691
1551	6.447	72.01	A	0.9691
1548	6.461	111.1	A	0.9691
1540	6.492	260.6	A	0.9691
1533	6.524	21.48	A	0.9691
1529	6.539	199.6	A	0.9691
1519	6.585	15.72	A	0.9691
1509	6.627	18.22	A	0.9691
1502	6.656	46.56	A	0.9691
1501	6.664	16.32	A	0.9691
1491	6.708	145.2	A	0.9691
1487	6.723	29.76	A	0.9691
1478	6.764	12.62	A	0.9691
1476	6.773	174.9	A	0.9691
1470	6.803	109.4	A	0.9691
1468	6.813	22.47	A	0.9691
1465	6.825	110	A	0.9691
1454	6.877	2.566	A	0.9691
1449	6.901	303.9	A	0.9691
1447	6.912	111.7	A	0.9691
1443	6.928	40.44	A	0.9691
1439	6.95	44.55	A	0.9691
1431	6.989	57.3	A	0.9691
1419	7.047	21.72	A	0.9691
1414	7.07	64.53	A	0.9691
1400	7.145	8.122	A	0.9691
1388	7.207	44.44	A	0.9691
1386	7.214	31.99	A	0.9691
1378	7.258	178.8	A	0.9691
1374	7.28	10.01	A	0.9691
1372	7.291	8.716	A	0.9691
1366	7.319	210.7	A	0.9691
1358	7.365	2.077	A	0.9691
1353	7.39	80.98	A	0.9691
1349	7.411	189.4	A	0.9691
1343	7.445	121.9	A	0.9691
1337	7.477	381.4	A	0.9691
1336	7.486	15.88	A	0.9691
1333	7.499	208.4	A	0.9691
1330	7.522	572	A	0.9691
1325	7.548	22.24	A	0.9691
1324	7.553	874.3	A	0.9691
1305	7.66	209.2	A	0.9691
1305	7.663	586.1	A	0.9691
1299	7.701	519.1	A	0.9691
1296	7.718	62.95	A	0.9691
1289	7.76	82.59	A	0.9691
1281	7.805	1.191	A	0.9691
1276	7.837	142.2	A	0.9691
1272	7.862	95.52	A	0.9691
1262	7.926	8.546	A	0.9691
1259	7.945	26.87	A	0.9691
1254	7.976	356.5	A	0.9691
1252	7.985	531.2	A	0.9691
1249	8.008	450.1	A	0.9691
1244	8.037	112.8	A	0.9691
1237	8.084	41.71	A	0.9691
1231	8.123	608.8	A	0.9691
1212	8.254	28.1	A	0.9691
1199	8.341	11.33	A	0.9691
1196	8.36	106.6	A	0.9691
1191	8.398	2.157	A	0.9691
1182	8.458	62.2	A	0.9691
1180	8.475	36.26	A	0.9691
1178	8.489	7.332	A	0.9691
1171	8.537	103.8	A	0.9691
1161	8.613	1.986	A	0.9691
1146	8.723	22.78	A	0.9691
1134	8.815	3.309	A	0.9691
1124	8.898	30.55	A	0.9691
1121	8.92	41.12	A	0.9691
1107	9.031	11.14	A	0.9691
1106	9.042	4.004	A	0.9691
1097	9.112	5.742	A	0.9691
1083	9.234	66.08	A	0.9794
1078	9.274	5.594	A	0.9794
1074	9.314	12.92	A	0.9794
1070	9.344	4.646	A	0.9794
1060	9.434	7.563	A	0.9794
1056	9.466	113.7	A	0.9794
1054	9.492	11.66	A	0.9794
1035	9.658	54.64	A	0.9794
1027	9.741	30.07	A	0.9794
996.1	10.04	47.12	A	0.9794
994.8	10.05	43.72	A	0.9794
994.5	10.06	0.078	A	0.9794
992.2	10.08	47.59	A	0.9794
989.8	10.1	0.2101	A	0.9794
988.2	10.12	0.0171	A	0.9794
986.9	10.13	20.54	A	0.9794
982.1	10.18	0.0384	A	0.9794
973.9	10.27	0.0848	A	0.9794
959.9	10.42	0.0233	A	0.9794
954.4	10.48	0.352	A	0.9794
943.6	10.6	0.1088	A	0.9794
942.2	10.61	0.7985	A	0.9794
938.9	10.65	16.99	A	0.9794
934.8	10.7	0.2681	A	0.9794
931.6	10.73	0.0132	A	0.9794
925.6	10.8	0.0405	A	0.9794
905.1	11.05	0.2529	A	0.9794
896	11.16	53.27	A	0.9794
888.9	11.25	1.673	A	0.9794
862.9	11.59	13.29	A	0.9794
860.6	11.62	2.548	A	0.9794
860	11.63	0.3781	A	0.9794
859.2	11.64	0.2433	A	0.9794
854.7	11.7	0.146	A	0.9794
840.3	11.9	116.7	A	0.9794
838.5	11.93	6.185	A	0.9794
830.8	12.04	7.571	A	0.9794
828.5	12.07	42.97	A	0.9794
826.4	12.1	28.6	A	0.9794
807.1	12.39	3.242	A	0.9794
806.1	12.41	15.65	A	0.9794
797.4	12.54	10.69	A	0.9794
794.9	12.58	18.41	A	0.9794
782.2	12.79	24.99	A	0.9794
775.8	12.89	1.331	A	0.9794
766	13.06	36.78	A	0.9794
762.4	13.12	9.293	A	0.9794
761.8	13.13	7.292	A	0.9794
758.6	13.18	76.43	A	0.9794
753.9	13.26	22.16	A	0.9794
752.5	13.29	49.62	A	0.9794
742.8	13.46	6.615	A	0.9794
738	13.55	59.21	A	0.9794
733.9	13.63	1.971	A	0.9794
722.6	13.84	1.843	A	0.9794
716.2	13.96	0.9538	A	0.9794
715	13.99	3.377	A	0.9794
708.7	14.11	5.793	A	0.9794
703.5	14.22	19.16	A	0.9794
701.5	14.26	116.2	A	0.9794
699.6	14.29	0.2391	A	0.9794
694.2	14.4	5.192	A	0.9794
690.6	14.48	0.5335	A	0.9794
680.9	14.69	1.298	A	0.9794
680.2	14.7	30.05	A	0.9794
662.1	15.1	0.0202	A	0.9794
661.2	15.12	49.41	A	0.9794
654	15.29	1.644	A	0.9794
651.1	15.36	8.147	A	0.9794
650.4	15.38	35.01	A	0.9794
638.5	15.66	0.4268	A	0.9794
624.2	16.02	0.1913	A	0.9794
620	16.13	7.277	A	0.9794
619	16.15	0.5127	A	0.9794
613.7	16.29	9.91	A	0.9794
611.7	16.35	30.46	A	0.9794
607.9	16.45	1.337	A	0.9794
600.9	16.64	6.995	A	0.9794
595.4	16.8	16.3	A	0.9794
593.9	16.84	1.731	A	0.9794
574.7	17.4	0.0675	A	0.9794
574.1	17.42	0.2496	A	0.9794
563.6	17.74	9.168	A	0.9794
552.1	18.11	0.8831	A	0.9794
548	18.25	8.069	A	0.9794
543.3	18.41	2.18	A	0.9794
538.5	18.57	0.7275	A	0.9794
526.8	18.98	0.1484	A	0.9794
524.3	19.07	2.892	A	0.9794
517.9	19.31	0.1184	A	0.9794
505.9	19.77	1.536	A	0.9794
493.7	20.26	1.396	A	0.9794
491.8	20.34	0.4896	A	0.9794
486	20.57	5.443	A	0.9794
469.9	21.28	0.5052	A	0.9794
468	21.37	0.3562	A	0.9794
462.7	21.61	0.0594	A	0.9794
450.9	22.18	0.2131	A	0.9794
448.4	22.3	2.837	A	0.9794
439.2	22.77	1.201	A	0.9794
434	23.04	3.387	A	0.9794
432.2	23.14	32.37	A	0.9794
425.8	23.48	2.864	A	0.9794
421.4	23.73	8.933	A	0.9794
412.3	24.25	4.099	A	0.9794
403.3	24.8	1.376	A	0.9794
399.5	25.03	3.115	A	0.9794
386.2	25.89	0.937	A	0.9794
372.9	26.81	16.64	A	0.9794
359.8	27.79	0.0478	A	0.9794
336.3	29.73	0.1138	A	0.9794
323.4	30.92	3.568	A	0.9794
315.5	31.69	0.0736	A	0.9794
310.6	32.2	0.1083	A	0.9794
308.4	32.43	3.978	A	0.9794
291.6	34.29	0.2418	A	0.9794
288.9	34.62	3.177	A	0.9794
284	35.21	0.5537	A	0.9794
272.9	36.65	4.45	A	0.9794
258.7	38.65	0.1946	A	0.9794
244.3	40.94	0.617	A	0.9794
242.2	41.29	1.098	A	0.9794
225.6	44.33	19.22	A	0.9794
214.9	46.53	8.46	A	0.9794
183.7	54.43	4.222	A	0.9794
182.3	54.86	0.4116	A	0.9794
154.7	64.64	0.0016	A	0.9794
138.9	71.99	0.812	A	0.9794
138.8	72.06	0.5357	A	0.9794
135.5	73.83	0.4011	A	0.9794
126.3	79.2	1.002	A	0.9794
123.3	81.1	0.4979	A	0.9794
114.8	87.11	1.851	A	0.9794
76.22	131.2	1.868	A	0.9794
71.44	140	0.5966	A	0.9794
69.61	143.7	0.6841	A	0.9794
65.61	152.4	0.0071	A	0.9794
57.15	175	0.2835	A	0.9794
51.84	192.9	0.6096	A	0.9794
39.11	255.7	0.0366	A	0.9794
30.05	332.8	0.0115	A	0.9794
25.78	387.9	0.1566	A	0.9794
11.81	846.6	0.0462	A	0.9794
5.882	1700	0.019	A	0.9794
3.902	2563	0.048	A	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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