NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.17	3.806	A	0.9597
3154	3.17	19.15	A	0.9597
3152	3.172	16.68	A	0.9597
3151	3.173	0.295	A	0.9597
3135	3.19	13.16	A	0.9597
3130	3.195	48.41	A	0.9597
3127	3.198	54.6	A	0.9597
3126	3.199	25.42	A	0.9597
3125	3.2	1.7	A	0.9597
3116	3.209	3.164	A	0.9597
3114	3.211	0.7016	A	0.9597
3112	3.214	0.9872	A	0.9597
3111	3.214	15.98	A	0.9597
3109	3.217	12.63	A	0.9597
3108	3.218	5.518	A	0.9597
3107	3.218	0.4051	A	0.9597
3106	3.219	13.4	A	0.9597
3104	3.221	14.44	A	0.9597
3101	3.225	10.05	A	0.9597
3098	3.228	16.06	A	0.9597
3094	3.232	5.055	A	0.9597
3093	3.233	14.21	A	0.9597
3091	3.236	3.264	A	0.9597
3090	3.236	4.44	A	0.9597
3089	3.237	4.846	A	0.9597
3089	3.238	1.047	A	0.9597
3085	3.241	4.507	A	0.9597
3083	3.243	0.0391	A	0.9597
3082	3.245	0.0891	A	0.9597
3079	3.248	0.1195	A	0.9597
1609	6.213	56.15	A	0.9691
1604	6.233	46.97	A	0.9691
1602	6.242	31.2	A	0.9691
1599	6.252	35.87	A	0.9691
1594	6.274	1162	A	0.9691
1589	6.293	1253	A	0.9691
1587	6.302	421.1	A	0.9691
1584	6.312	686.1	A	0.9691
1578	6.336	954.8	A	0.9691
1572	6.361	400.1	A	0.9691
1565	6.388	62.87	A	0.9691
1561	6.407	798	A	0.9691
1558	6.418	23.42	A	0.9691
1552	6.443	30.23	A	0.9691
1548	6.46	130.1	A	0.9691
1539	6.496	266	A	0.9691
1527	6.547	130.8	A	0.9691
1517	6.594	4.263	A	0.9691
1503	6.654	13.5	A	0.9691
1498	6.676	62.84	A	0.9691
1496	6.684	35.17	A	0.9691
1493	6.7	61.44	A	0.9691
1490	6.71	129.5	A	0.9691
1479	6.761	49.7	A	0.9691
1474	6.783	130.9	A	0.9691
1468	6.814	8.649	A	0.9691
1465	6.825	131.3	A	0.9691
1456	6.868	108.4	A	0.9691
1454	6.877	93.31	A	0.9691
1452	6.888	101.8	A	0.9691
1443	6.929	20.93	A	0.9691
1438	6.956	20.31	A	0.9691
1437	6.958	298.9	A	0.9691
1434	6.973	22.07	A	0.9691
1428	7.002	135.6	A	0.9691
1413	7.078	10.64	A	0.9691
1406	7.111	21.78	A	0.9691
1396	7.161	56.13	A	0.9691
1378	7.257	72.03	A	0.9691
1377	7.264	62.54	A	0.9691
1364	7.33	53.39	A	0.9691
1361	7.346	32.46	A	0.9691
1357	7.369	121.5	A	0.9691
1354	7.386	255.1	A	0.9691
1350	7.41	291.1	A	0.9691
1341	7.458	57.89	A	0.9691
1338	7.474	523.8	A	0.9691
1335	7.488	113.8	A	0.9691
1329	7.522	465.8	A	0.9691
1328	7.532	360.9	A	0.9691
1323	7.558	44.77	A	0.9691
1319	7.579	188	A	0.9691
1311	7.626	401.9	A	0.9691
1306	7.657	44.53	A	0.9691
1301	7.688	251.4	A	0.9691
1299	7.7	97.48	A	0.9691
1292	7.741	141.7	A	0.9691
1286	7.774	55.19	A	0.9691
1278	7.824	82.31	A	0.9691
1273	7.853	71.13	A	0.9691
1266	7.898	392.9	A	0.9691
1261	7.928	555.7	A	0.9691
1257	7.953	158.8	A	0.9691
1255	7.968	350.4	A	0.9691
1248	8.016	1121	A	0.9691
1245	8.03	166.5	A	0.9691
1240	8.066	400	A	0.9691
1235	8.097	44.51	A	0.9691
1229	8.133	287.4	A	0.9691
1215	8.231	10.28	A	0.9691
1208	8.279	45.43	A	0.9691
1201	8.325	54.62	A	0.9691
1198	8.35	56.03	A	0.9691
1193	8.385	172.7	A	0.9691
1181	8.469	53.05	A	0.9691
1179	8.485	22.69	A	0.9691
1171	8.542	110.9	A	0.9691
1155	8.658	59.73	A	0.9691
1150	8.696	2.034	A	0.9691
1140	8.774	0.6187	A	0.9691
1133	8.828	4.867	A	0.9691
1122	8.914	1.141	A	0.9691
1111	8.997	48.55	A	0.9691
1107	9.037	191.4	A	0.9691
1105	9.05	12.14	A	0.9691
1103	9.069	72.06	A	0.9691
1086	9.21	82.29	A	0.9794
1083	9.232	2.487	A	0.9691
1078	9.277	32.7	A	0.9794
1072	9.33	8.121	A	0.9794
1069	9.352	1.136	A	0.9794
1062	9.414	29.2	A	0.9794
1058	9.45	12.45	A	0.9794
1038	9.638	9.393	A	0.9794
1023	9.777	22.33	A	0.9794
997.1	10.03	34.12	A	0.9794
995.5	10.05	47.21	A	0.9794
991.9	10.08	106	A	0.9794
990.1	10.1	0.2589	A	0.9794
989.2	10.11	13.59	A	0.9794
988.7	10.11	0.2584	A	0.9794
987.9	10.12	2.657	A	0.9794
981.7	10.19	0.055	A	0.9794
977.9	10.23	0.0168	A	0.9794
970.4	10.31	0.0406	A	0.9794
969.2	10.32	0.1598	A	0.9794
968	10.33	0.0373	A	0.9794
944.1	10.59	0.7651	A	0.9794
939.8	10.64	0.2526	A	0.9794
935.2	10.69	0.3748	A	0.9794
932.4	10.73	32.23	A	0.9794
931.1	10.74	0.1721	A	0.9794
910.6	10.98	0.3061	A	0.9794
906.8	11.03	0.2495	A	0.9794
898.7	11.13	5.259	A	0.9794
897.2	11.15	91.59	A	0.9794
895	11.17	0.1396	A	0.9794
864.8	11.56	3.948	A	0.9794
861.3	11.61	2.427	A	0.9794
860.4	11.62	0.1568	A	0.9794
856.7	11.67	0.111	A	0.9794
841.2	11.89	10.64	A	0.9794
838	11.93	17.34	A	0.9794
837	11.95	32.58	A	0.9794
827.7	12.08	10.6	A	0.9794
813.2	12.3	24.64	A	0.9794
810.9	12.33	2.773	A	0.9794
810.4	12.34	0.1633	A	0.9794
801.6	12.48	17.29	A	0.9794
794.2	12.59	21.21	A	0.9794
793	12.61	4.842	A	0.9794
788.6	12.68	59.39	A	0.9794
784.6	12.75	19.33	A	0.9794
773.1	12.94	81.48	A	0.9794
768.1	13.02	26.31	A	0.9794
767	13.04	43.37	A	0.9794
762.8	13.11	7.478	A	0.9794
760.8	13.14	69.44	A	0.9794
756.9	13.21	81.62	A	0.9794
752.7	13.28	36.28	A	0.9794
745.2	13.42	1.551	A	0.9794
739.9	13.51	1.021	A	0.9794
733.7	13.63	1.172	A	0.9794
725.2	13.79	6.713	A	0.9794
718	13.93	69.84	A	0.9794
716.1	13.96	21.23	A	0.9794
706.5	14.15	14.77	A	0.9794
702.5	14.23	1.737	A	0.9794
700.7	14.27	78.56	A	0.9794
692.8	14.43	1.585	A	0.9794
690.2	14.49	2.374	A	0.9794
688.4	14.53	21.9	A	0.9794
685	14.6	8.288	A	0.9794
683	14.64	7.517	A	0.9794
675.5	14.8	0.2908	A	0.9794
662.5	15.09	22.12	A	0.9794
653.2	15.31	107.3	A	0.9794
647.3	15.45	20.18	A	0.9794
628	15.92	35.26	A	0.9794
625.3	15.99	8.761	A	0.9794
622.9	16.05	0.3653	A	0.9794
616	16.23	18.91	A	0.9794
611.9	16.34	23.54	A	0.9794
611	16.37	3.408	A	0.9794
605.3	16.52	0.6714	A	0.9794
601.8	16.62	1.814	A	0.9794
594.6	16.82	2.037	A	0.9794
593.9	16.84	5.621	A	0.9794
580.3	17.23	0.6313	A	0.9794
565.8	17.67	5.674	A	0.9794
562.7	17.77	0.0494	A	0.9794
550.3	18.17	2.429	A	0.9794
546.7	18.29	2.198	A	0.9794
537.8	18.59	0.2976	A	0.9794
522.3	19.15	0.1431	A	0.9794
518.4	19.29	0.6016	A	0.9794
512.3	19.52	10.5	A	0.9794
504.5	19.82	1.11	A	0.9794
496.3	20.15	2.687	A	0.9794
491.9	20.33	1.639	A	0.9794
481.1	20.79	0.2179	A	0.9794
469.5	21.3	0.6645	A	0.9794
461.4	21.67	0.3184	A	0.9794
459.2	21.78	1.083	A	0.9794
455.7	21.94	1.249	A	0.9794
438.9	22.78	23	A	0.9794
437.5	22.86	8.327	A	0.9794
437	22.88	8.793	A	0.9794
427.3	23.4	3.723	A	0.9794
420.3	23.79	0.5445	A	0.9794
415.7	24.06	4.04	A	0.9794
410.5	24.36	0.7612	A	0.9794
406.5	24.6	17.93	A	0.9794
398.8	25.08	1.593	A	0.9794
396.9	25.19	3.19	A	0.9794
390	25.64	1.225	A	0.9794
383.9	26.05	1.667	A	0.9794
373.9	26.75	5.108	A	0.9794
366.5	27.29	1.066	A	0.9794
342	29.24	10.42	A	0.9794
324.3	30.84	0.424	A	0.9794
321.1	31.15	4.701	A	0.9794
313.1	31.94	0.068	A	0.9794
297.4	33.62	0.2132	A	0.9794
282.4	35.41	6.439	A	0.9794
273.4	36.58	7.149	A	0.9794
267.9	37.33	1.608	A	0.9794
258.8	38.64	0.4477	A	0.9794
243.4	41.09	1.687	A	0.9794
231.7	43.16	17.73	A	0.9794
203.2	49.21	3.891	A	0.9794
188.2	53.13	0.937	A	0.9794
179.3	55.78	2.943	A	0.9794
173.6	57.61	0.8777	A	0.9794
165	60.6	0.4638	A	0.9794
138.3	72.29	0.23	A	0.9794
133	75.19	0.1751	A	0.9794
131.2	76.24	1.617	A	0.9794
125.7	79.57	0.1313	A	0.9794
117	85.46	0.0693	A	0.9794
108.9	91.82	1.494	A	0.9794
103.6	96.5	1.72	A	0.9794
86.73	115.3	0.0417	A	0.9794
72.27	138.4	2.672	A	0.9794
67.97	147.1	0.0868	A	0.9794
64.61	154.8	0.0096	A	0.9794
61.96	161.4	0.2029	A	0.9794
40.89	244.6	0.0259	A	0.9794
36.82	271.6	0.0605	A	0.9794
19.56	511.2	0.0684	A	0.9794
13.34	749.5	0.0284	A	0.9794
9.024	1108	0.0209	A	0.9794
6.048	1653	0.0986	A	0.9794
4.559	2194	0.0032	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