NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3104	3.222	61.11	A₁	0.9597
3103	3.223	189.9	A₁	0.9597
3101	3.224	59.28	B₂	0.9597
3100	3.226	55.91	B₂	0.9597
3099	3.227	2.508	A₁	0.9597
3098	3.228	90.87	B₂	0.9597
3095	3.231	17.12	A₁	0.9597
3094	3.232	0.8385	A₁	0.9597
3091	3.235	2.999	B₂	0.9597
3083	3.244	4.992	B₂	0.9597
3082	3.245	2.083	A₁	0.9597
3078	3.249	0.2986	A₁	0.9597
3078	3.249	9.476	B₂	0.9597
3073	3.254	0.4586	B₂	0.9597
3072	3.255	0.0479	A₁	0.9597
3068	3.26	0.001	A₁	0.9597
3065	3.263	0.4613	B₂	0.9597
3063	3.265	3.179	B₂	0.9597
3057	3.271	22.84	A₁	0.9597
3057	3.271	167.7	B₂	0.9597
3041	3.288	8.809	B₂	0.9597
3041	3.288	72.08	A₁	0.9597
3040	3.289	28.24	A₁	0.9597
3040	3.289	92.75	B₂	0.9597
1610	6.21	1.202	A₁	0.9691
1609	6.214	19.21	B₂	0.9691
1605	6.232	5.359	A₁	0.9691
1604	6.234	196.1	B₂	0.9691
1600	6.25	0.7174	A₁	0.9691
1587	6.301	1336	B₂	0.9691
1587	6.303	1.981	A₁	0.9691
1576	6.345	1680	B₂	0.9691
1570	6.368	25.42	A₁	0.9691
1570	6.369	121.5	B₂	0.9691
1565	6.388	175.1	A₁	0.9691
1553	6.438	51.71	B₂	0.9691
1541	6.489	9.549	B₂	0.9691
1536	6.508	16.61	A₁	0.9691
1534	6.517	20.53	B₂	0.9691
1532	6.529	0.0042	A₁	0.9691
1525	6.557	0.5834	B₂	0.9691
1520	6.579	9.768	A₁	0.9691
1498	6.675	1.142	A₁	0.9691
1488	6.72	48.71	B₂	0.9691
1481	6.752	438.3	B₂	0.9691
1479	6.761	22.18	A₁	0.9691
1473	6.791	7.727	B₂	0.9691
1465	6.827	137	B₂	0.9691
1462	6.838	0.8974	A₁	0.9691
1459	6.853	20.88	A₁	0.9691
1445	6.921	1.694	A₁	0.9691
1443	6.932	26.82	B₂	0.9691
1424	7.023	27.76	B₂	0.9691
1414	7.07	3.159	A₁	0.9691
1406	7.111	5.478	B₂	0.9691
1397	7.156	0.2302	A₁	0.9691
1387	7.209	0.1476	A₁	0.9691
1377	7.262	0.023	B₂	0.9691
1372	7.291	0.2285	B₂	0.9691
1362	7.344	91.06	B₂	0.9691
1361	7.345	20.46	A₁	0.9691
1354	7.385	21.96	A₁	0.9691
1347	7.426	120.5	B₂	0.9691
1343	7.443	0.9191	A₁	0.9691
1337	7.479	10.14	B₂	0.9691
1334	7.497	183.2	A₁	0.9691
1329	7.522	327.4	B₂	0.9691
1327	7.538	103.3	A₁	0.9691
1324	7.555	19.45	B₂	0.9691
1320	7.578	8.128	A₁	0.9691
1305	7.662	135	A₁	0.9691
1302	7.68	28.93	B₂	0.9691
1299	7.696	3.505	A₁	0.9691
1296	7.718	31.66	B₂	0.9691
1274	7.848	8.777	A₁	0.9691
1268	7.884	17.43	A₁	0.9691
1268	7.885	1230	B₂	0.9691
1259	7.943	19.7	A₁	0.9691
1257	7.957	215	B₂	0.9691
1250	7.998	31.14	A₁	0.9691
1248	8.013	72.25	B₂	0.9691
1244	8.037	33.87	A₁	0.9691
1242	8.049	10.28	A₁	0.9691
1236	8.089	28.99	B₂	0.9691
1227	8.152	7.162	A₁	0.9691
1225	8.161	1592	B₂	0.9691
1216	8.224	11.88	A₁	0.9691
1206	8.291	20.93	B₂	0.9691
1198	8.344	2.598	B₂	0.9691
1180	8.474	0.0998	A₁	0.9691
1166	8.576	0.752	B₂	0.9691
1163	8.598	0.0111	A₁	0.9691
1155	8.657	16.63	B₂	0.9691
1154	8.664	0.0232	A₁	0.9691
1143	8.747	59.83	B₂	0.9691
1136	8.801	2.953	A₁	0.9691
1119	8.936	0.1079	A₁	0.9691
1107	9.03	75.67	B₂	0.9691
1103	9.067	2.199	B₂	0.9691
1103	9.068	9.3	A₁	0.9691
1082	9.239	0.0004	B₂	0.9691
1070	9.348	2.03	A₁	0.9794
1065	9.387	0.5898	B₂	0.9794
1063	9.407	4.878	A₁	0.9794
1058	9.449	2.285	A₁	0.9794
1056	9.47	142.3	B₂	0.9794
1030	9.708	1.031	B₂	0.9794
1029	9.719	0.0401	A₁	0.9794
994.5	10.06	3.229	A₁	0.9794
993.7	10.06	32.58	B₂	0.9794
987.5	10.13	3.778	B₂	0.9794
937.1	10.67	0.0143	A₁	0.9794
933.6	10.71	0	A₂	0.9794
933.4	10.71	0.0011	B₁	0.9794
917.5	10.9	0.3952	B₁	0.9794
916.2	10.91	0	A₂	0.9794
903.5	11.07	0	A₂	0.9794
898.8	11.13	0.7959	B₁	0.9794
896.5	11.15	3.53	B₂	0.9794
890.5	11.23	0	A₂	0.9794
890.1	11.23	0.0075	B₁	0.9794
887.8	11.26	11.67	A₁	0.9794
875.5	11.42	0.8253	B₁	0.9794
863.5	11.58	0	A₂	0.9794
861.7	11.61	53.77	B₂	0.9794
853.1	11.72	0	A₂	0.9794
834	11.99	1.905	B₁	0.9794
833.5	12	0	A₂	0.9794
824.6	12.13	3.138	A₁	0.9794
818.1	12.22	38.87	B₂	0.9794
810.6	12.34	2.538	B₁	0.9794
805.7	12.41	0	A₂	0.9794
791.4	12.64	0.0161	A₁	0.9794
791.3	12.64	0.8071	B₁	0.9794
788.5	12.68	0	A₂	0.9794
777.5	12.86	6.985	B₁	0.9794
774.9	12.91	0	A₂	0.9794
770.9	12.97	113.5	B₁	0.9794
770	12.99	5.747	B₂	0.9794
768.4	13.01	0	A₂	0.9794
767.2	13.03	7.768	B₁	0.9794
764.1	13.09	1.427	A₁	0.9794
748.4	13.36	0	A₂	0.9794
745.7	13.41	79.18	B₁	0.9794
739.2	13.53	0.2312	B₂	0.9794
735.9	13.59	0	A₂	0.9794
734.5	13.62	0	A₂	0.9794
733.2	13.64	48.39	B₁	0.9794
726.3	13.77	0	A₂	0.9794
725.8	13.78	1.329	B₁	0.9794
720.5	13.88	0.9385	B₁	0.9794
712.3	14.04	0	A₂	0.9794
703.4	14.22	0	A₂	0.9794
701.4	14.26	0.1661	A₁	0.9794
695.9	14.37	2.062	B₁	0.9794
692.3	14.45	4.452	B₂	0.9794
678.5	14.74	6.837	B₂	0.9794
669.4	14.94	0.0402	A₁	0.9794
658.9	15.18	1.122	A₁	0.9794
646.8	15.46	0.062	B₁	0.9794
646.5	15.47	20.84	B₂	0.9794
643.9	15.53	0	A₂	0.9794
624.4	16.02	1.812	A₁	0.9794
624.3	16.02	0.4205	B₂	0.9794
620.9	16.11	0.2116	B₁	0.9794
617.9	16.18	0	A₂	0.9794
613.4	16.3	10.77	B₂	0.9794
609.8	16.4	0.1739	A₁	0.9794
606.6	16.49	0	A₂	0.9794
598.6	16.71	0.3237	B₁	0.9794
594.3	16.83	9.738	B₂	0.9794
578.9	17.28	0	A₂	0.9794
574	17.42	0.4774	B₁	0.9794
559.3	17.88	0.0792	A₁	0.9794
555.7	17.99	0	A₂	0.9794
547.6	18.26	3.642	B₂	0.9794
541.6	18.46	1.421	B₁	0.9794
535.6	18.67	0.0804	B₂	0.9794
531.4	18.82	0.0903	B₁	0.9794
516.2	19.37	0	A₁	0.9794
509	19.65	0	A₂	0.9794
498.1	20.08	0.0098	A₁	0.9794
492.4	20.31	0	A₂	0.9794
478	20.92	0.0491	B₁	0.9794
476.6	20.98	22.6	B₂	0.9794
475.3	21.04	0	A₂	0.9794
471.5	21.21	3.325	B₁	0.9794
452.2	22.11	0.0003	A₁	0.9794
451.2	22.16	14.03	B₂	0.9794
444.2	22.51	0	A₂	0.9794
439.9	22.73	3.537	B₁	0.9794
437.6	22.85	0.0138	A₁	0.9794
414.7	24.11	77.04	B₂	0.9794
413.5	24.19	0.0126	A₁	0.9794
394.5	25.35	5.207	B₂	0.9794
378.4	26.42	0.717	A₁	0.9794
372.1	26.87	0	A₂	0.9794
342.6	29.19	0.3298	B₁	0.9794
336.2	29.74	0	A₂	0.9794
334.9	29.86	2.474	B₂	0.9794
323.6	30.9	2.62	A₁	0.9794
312	32.05	0.1465	B₁	0.9794
305.6	32.72	0	A₂	0.9794
301.2	33.2	4.615	B₂	0.9794
296	33.78	0.0004	B₁	0.9794
292.6	34.18	0	A₂	0.9794
292.3	34.21	0.1266	B₂	0.9794
276	36.23	0.0002	B₁	0.9794
254.6	39.28	0	A₂	0.9794
246.6	40.55	0.9729	A₁	0.9794
219	45.66	0.0065	B₁	0.9794
177.5	56.34	0	A₂	0.9794
170.3	58.7	0.024	B₂	0.9794
166.5	60.07	0.0102	A₁	0.9794
137.3	72.82	0.044	B₁	0.9794
126.2	79.21	0	A₂	0.9794
124.4	80.36	2.285	B₁	0.9794
115.5	86.54	0.1881	B₁	0.9794
109.5	91.35	0	A₂	0.9794
85.97	116.3	0.5087	A₁	0.9794
70.79	141.3	0	A₂	0.9794
69.56	143.8	0.0158	B₁	0.9794
40.83	244.9	0.0011	B₁	0.9794
37.96	263.5	0	A₂	0.9794
27	370.4	0	A₂	0.9794
21.39	467.4	0.0001	B₁	0.9794
12.95	771.9	0.0128	B₁	0.9794
11.17	895.2	0	A₂	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