NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3164	3.161	15.15	A	0.9597
3157	3.168	3.001	A	0.9597
3148	3.176	5.376	A	0.9597
3134	3.19	52.53	A	0.9597
3133	3.192	8.545	A	0.9597
3131	3.194	38.26	A	0.9597
3130	3.195	15.92	A	0.9597
3128	3.197	19.83	A	0.9597
3118	3.207	2.469	A	0.9597
3114	3.212	1.337	A	0.9597
3113	3.212	0.6804	A	0.9597
3113	3.212	7.698	A	0.9597
3111	3.215	11.58	A	0.9597
3109	3.216	15.53	A	0.9597
3108	3.218	24.3	A	0.9597
3108	3.218	0.1158	A	0.9597
3104	3.222	22.78	A	0.9597
3103	3.223	2.54	A	0.9597
3101	3.224	3.071	A	0.9597
3096	3.23	4.84	A	0.9597
3095	3.231	5.41	A	0.9597
3092	3.234	2.939	A	0.9597
3092	3.234	3.543	A	0.9597
3091	3.236	2.988	A	0.9597
3090	3.237	8.591	A	0.9597
3085	3.241	0.5318	A	0.9597
3084	3.243	0.3109	A	0.9597
3081	3.245	0.147	A	0.9597
1604	6.234	39.88	A	0.9691
1601	6.244	8.266	A	0.9691
1599	6.254	130.8	A	0.9691
1597	6.261	95.91	A	0.9691
1593	6.279	35.63	A	0.9691
1586	6.305	16.15	A	0.9691
1578	6.338	1597	A	0.9691
1572	6.36	154.1	A	0.9691
1564	6.392	467.3	A	0.9691
1560	6.409	23.9	A	0.9691
1554	6.436	392.4	A	0.9691
1550	6.45	63.77	A	0.9691
1547	6.465	786.5	A	0.9691
1542	6.486	7.961	A	0.9691
1540	6.495	2161	A	0.9691
1530	6.534	237	A	0.9691
1524	6.561	12.59	A	0.9691
1505	6.646	79.85	A	0.9691
1502	6.658	1.61	A	0.9691
1495	6.689	114.9	A	0.9691
1490	6.712	315.5	A	0.9691
1485	6.732	47.3	A	0.9691
1478	6.767	7.322	A	0.9691
1473	6.787	63.11	A	0.9691
1469	6.806	10.03	A	0.9691
1467	6.818	18.5	A	0.9691
1458	6.857	59.31	A	0.9691
1454	6.878	51.64	A	0.9691
1452	6.887	65.48	A	0.9691
1445	6.919	1784	A	0.9691
1442	6.934	68.74	A	0.9691
1435	6.969	72.4	A	0.9691
1432	6.985	133.6	A	0.9691
1423	7.025	3.873	A	0.9691
1411	7.086	495.6	A	0.9691
1407	7.106	35.62	A	0.9691
1391	7.187	102.5	A	0.9691
1379	7.253	14.76	A	0.9691
1377	7.26	77.05	A	0.9691
1372	7.289	47.69	A	0.9691
1365	7.325	21.35	A	0.9691
1360	7.351	101.2	A	0.9691
1357	7.371	40.85	A	0.9691
1348	7.417	107.6	A	0.9691
1348	7.419	53.71	A	0.9691
1342	7.449	158	A	0.9691
1341	7.458	276.2	A	0.9691
1339	7.47	14.83	A	0.9691
1330	7.519	227.3	A	0.9691
1327	7.536	532.6	A	0.9691
1322	7.562	208.9	A	0.9691
1320	7.574	211.6	A	0.9691
1318	7.59	305.2	A	0.9691
1304	7.668	885.3	A	0.9691
1299	7.698	841.1	A	0.9691
1295	7.723	515.5	A	0.9691
1288	7.763	608.7	A	0.9691
1281	7.807	191.1	A	0.9691
1273	7.855	39.84	A	0.9691
1272	7.864	61.69	A	0.9691
1266	7.902	155.8	A	0.9691
1255	7.966	141.6	A	0.9691
1249	8.007	72.65	A	0.9691
1247	8.017	360.2	A	0.9691
1244	8.038	188.7	A	0.9691
1234	8.105	605.8	A	0.9691
1233	8.109	98.48	A	0.9691
1229	8.134	63.76	A	0.9691
1219	8.205	1143	A	0.9691
1202	8.32	110	A	0.9691
1197	8.357	436.4	A	0.9691
1186	8.434	15.98	A	0.9691
1180	8.473	32.7	A	0.9691
1179	8.478	13.24	A	0.9691
1178	8.492	9.502	A	0.9691
1168	8.564	19.14	A	0.9691
1162	8.603	632.9	A	0.9691
1156	8.652	819.3	A	0.9691
1148	8.708	879.9	A	0.9691
1135	8.808	68.36	A	0.9691
1122	8.913	4.759	A	0.9691
1120	8.929	15.95	A	0.9691
1110	9.007	0.3238	A	0.9691
1106	9.043	390.7	A	0.9691
1088	9.194	5.894	A	0.9794
1085	9.215	133	A	0.9691
1082	9.244	234.1	A	0.9691
1078	9.277	150.3	A	0.9794
1071	9.335	1.351	A	0.9794
1060	9.434	29.8	A	0.9794
1056	9.469	71.77	A	0.9794
1055	9.483	15.65	A	0.9794
1043	9.592	58.43	A	0.9794
1017	9.835	215.1	A	0.9794
996.2	10.04	20.09	A	0.9794
992.8	10.07	0.6308	A	0.9794
991.7	10.08	355.5	A	0.9794
990.5	10.1	0.0251	A	0.9794
988.8	10.11	3.916	A	0.9794
985.8	10.14	0.0373	A	0.9794
979.5	10.21	164.4	A	0.9794
970.7	10.3	0.0232	A	0.9794
970.3	10.31	0.0372	A	0.9794
966.7	10.34	0.0372	A	0.9794
945.5	10.58	0.8955	A	0.9794
944.9	10.58	0.0492	A	0.9794
942.4	10.61	0.2312	A	0.9794
938.1	10.66	120.4	A	0.9794
931.6	10.73	0.0967	A	0.9794
926.9	10.79	0.1922	A	0.9794
901.9	11.09	0.5756	A	0.9794
899.4	11.12	15.81	A	0.9794
897.4	11.14	0.7608	A	0.9794
895.8	11.16	0.7578	A	0.9794
880.6	11.36	33.85	A	0.9794
859.6	11.63	1.132	A	0.9794
853.6	11.71	1.17	A	0.9794
852.5	11.73	107.5	A	0.9794
851.4	11.75	0.1527	A	0.9794
846.7	11.81	8.338	A	0.9794
828.3	12.07	15.85	A	0.9794
820.8	12.18	46	A	0.9794
815.6	12.26	10.02	A	0.9794
813.8	12.29	5.41	A	0.9794
809.2	12.36	0.2996	A	0.9794
804	12.44	76.6	A	0.9794
801.7	12.47	35.4	A	0.9794
793.4	12.6	36.76	A	0.9794
791.4	12.64	19.57	A	0.9794
789.5	12.67	205.3	A	0.9794
773	12.94	378.3	A	0.9794
762.7	13.11	237.4	A	0.9794
760.2	13.15	27.53	A	0.9794
758.7	13.18	33.58	A	0.9794
756.5	13.22	101.2	A	0.9794
753.3	13.27	112.5	A	0.9794
746.5	13.4	13.3	A	0.9794
743.6	13.45	15.76	A	0.9794
735.9	13.59	0.6949	A	0.9794
732.9	13.64	0.9001	A	0.9794
730.1	13.7	31.41	A	0.9794
725.2	13.79	0.6297	A	0.9794
714.9	13.99	3.861	A	0.9794
708.4	14.12	1.111	A	0.9794
702.5	14.23	0.2108	A	0.9794
699.4	14.3	95.41	A	0.9794
686.7	14.56	148.6	A	0.9794
683.5	14.63	0.1033	A	0.9794
677.5	14.76	124.2	A	0.9794
676.1	14.79	53.12	A	0.9794
671.9	14.88	1.913	A	0.9794
655.3	15.26	2.176	A	0.9794
654.2	15.28	69.78	A	0.9794
648.8	15.41	207.3	A	0.9794
642.3	15.57	33.56	A	0.9794
641.4	15.59	0.9028	A	0.9794
624.8	16	2.223	A	0.9794
623.7	16.03	99.98	A	0.9794
620.7	16.11	16.93	A	0.9794
611.8	16.34	6.428	A	0.9794
606.4	16.49	20.58	A	0.9794
601.4	16.63	14.65	A	0.9794
598.6	16.71	3.422	A	0.9794
591.4	16.91	1.687	A	0.9794
588.9	16.98	16.18	A	0.9794
573.7	17.43	2.515	A	0.9794
573	17.45	3.043	A	0.9794
562.7	17.77	0.6198	A	0.9794
546.4	18.3	40.82	A	0.9794
544	18.38	0.4975	A	0.9794
540.9	18.49	172.6	A	0.9794
532.3	18.79	2.299	A	0.9794
528.9	18.91	1.08	A	0.9794
516.1	19.38	1.144	A	0.9794
510.7	19.58	27.92	A	0.9794
509.9	19.61	4.32	A	0.9794
496.5	20.14	2.585	A	0.9794
489.1	20.44	2.648	A	0.9794
469.4	21.3	3.377	A	0.9794
468.7	21.34	32.25	A	0.9794
463.5	21.57	1.749	A	0.9794
456	21.93	8.184	A	0.9794
455.3	21.96	32.47	A	0.9794
454.3	22.01	4.492	A	0.9794
453.1	22.07	30.59	A	0.9794
439.7	22.74	64.87	A	0.9794
438.5	22.81	1.222	A	0.9794
422.2	23.69	0.1734	A	0.9794
415.5	24.07	0.2472	A	0.9794
407.6	24.53	0.4249	A	0.9794
387.1	25.83	16.54	A	0.9794
384.7	25.99	28.72	A	0.9794
380.9	26.26	9.359	A	0.9794
369.2	27.09	0.0533	A	0.9794
351.9	28.42	21.17	A	0.9794
332.8	30.05	12.06	A	0.9794
328	30.49	1.593	A	0.9794
320.7	31.18	77.15	A	0.9794
319.8	31.27	104.9	A	0.9794
298.5	33.5	1.349	A	0.9794
290.5	34.42	22.57	A	0.9794
289.6	34.53	0.9477	A	0.9794
285.1	35.07	1.139	A	0.9794
284.2	35.18	16.01	A	0.9794
258.6	38.67	0.1646	A	0.9794
255.1	39.19	10.62	A	0.9794
247.8	40.36	10.46	A	0.9794
237.2	42.16	0.8807	A	0.9794
207.9	48.09	0.2613	A	0.9794
165.5	60.42	1.234	A	0.9794
162.6	61.49	6.842	A	0.9794
157.6	63.44	41.73	A	0.9794
147.5	67.78	7.835	A	0.9794
143.5	69.69	0.8944	A	0.9794
135.7	73.72	0.4381	A	0.9794
130.1	76.88	6.55	A	0.9794
116.6	85.77	0.1214	A	0.9794
110.6	90.42	0.179	A	0.9794
103.4	96.68	2.084	A	0.9794
79.71	125.5	2.82	A	0.9794
69.64	143.6	0.3327	A	0.9794
59.86	167.1	0.0238	A	0.9794
58.81	170	0.2005	A	0.9794
51.44	194.4	0.2902	A	0.9794
47.34	211.3	0.3958	A	0.9794
28.44	351.7	0.1158	A	0.9794
18.07	553.4	0.181	A	0.9794
9.122	1096	0.0077	A	0.9794
5.945	1682	0.0126	A	0.9794
5.223	1915	0.1578	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