NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3162	3.163	5.496	A	0.9595
3148	3.176	30.6	A	0.9595
3138	3.187	7.043	A	0.9595
3132	3.193	50.87	A	0.9595
3128	3.196	42.53	A	0.9595
3124	3.201	83.13	A	0.9595
3123	3.202	24.03	A	0.9595
3113	3.212	0.5449	A	0.9595
3109	3.216	3.315	A	0.9595
3108	3.218	6.412	A	0.9595
3106	3.22	20.46	A	0.9595
3105	3.22	4.742	A	0.9595
3103	3.223	14.33	A	0.9595
3100	3.226	2.954	A	0.9595
3097	3.229	10.62	A	0.9595
3088	3.238	27.07	A	0.9595
3087	3.239	14.47	A	0.9595
3086	3.241	25.85	A	0.9595
3084	3.242	18.71	A	0.9595
3083	3.244	8.981	A	0.9595
3081	3.245	11.61	A	0.9595
3075	3.252	0.0779	A	0.9595
3075	3.252	0.0905	A	0.9595
3072	3.255	0.1042	A	0.9595
1587	6.302	4.388	A	0.9523
1582	6.321	6.646	A	0.9523
1575	6.348	12.63	A	0.9523
1574	6.353	186.2	A	0.9523
1568	6.377	231.4	A	0.9523
1562	6.401	3.331	A	0.9523
1559	6.413	570.4	A	0.9523
1550	6.453	45.02	A	0.9523
1548	6.461	292	A	0.9523
1545	6.474	286.5	A	0.9523
1543	6.483	383.2	A	0.9523
1529	6.539	329.9	A	0.9523
1519	6.582	165.2	A	0.9523
1510	6.622	3.667	A	0.9523
1497	6.682	67.6	A	0.9523
1489	6.718	82.34	A	0.9523
1484	6.738	15.79	A	0.9523
1479	6.759	123.6	A	0.9523
1471	6.8	11.6	A	0.9523
1463	6.833	40.92	A	0.9523
1456	6.867	73.39	A	0.9523
1446	6.918	47.4	A	0.9523
1444	6.926	61.65	A	0.9523
1443	6.932	14.27	A	0.9523
1434	6.972	6.383	A	0.9523
1424	7.021	35.78	A	0.9523
1415	7.069	128.4	A	0.9523
1406	7.11	617.7	A	0.9523
1391	7.19	43.78	A	0.9523
1383	7.229	65.53	A	0.9523
1373	7.283	229.9	A	0.9523
1361	7.345	131.1	A	0.9523
1350	7.407	47.44	A	0.9523
1342	7.449	3.922	A	0.9523
1335	7.493	7.99	A	0.9523
1331	7.514	64.07	A	0.9523
1324	7.552	18.81	A	0.9523
1319	7.584	16.36	A	0.9523
1314	7.609	45.8	A	0.9523
1313	7.617	65.08	A	0.9523
1309	7.642	14.81	A	0.9523
1306	7.656	22.38	A	0.9523
1303	7.673	16.32	A	0.9523
1296	7.718	384.9	A	0.9523
1292	7.738	200	A	0.9523
1281	7.809	386.8	A	0.9523
1279	7.821	44.46	A	0.9523
1270	7.875	51.6	A	0.9523
1256	7.959	110.7	A	0.9523
1254	7.975	16.6	A	0.9523
1245	8.032	254.2	A	0.9523
1235	8.097	773.2	A	0.9523
1233	8.112	308.2	A	0.9523
1220	8.199	182.6	A	0.9523
1218	8.213	5.504	A	0.9523
1213	8.247	5.498	A	0.9523
1199	8.344	179.4	A	0.9523
1190	8.401	224.4	A	0.9523
1188	8.421	63.47	A	0.9523
1181	8.465	41.82	A	0.9523
1173	8.527	1.698	A	0.9523
1160	8.624	1294	A	0.9523
1155	8.661	104.9	A	0.9523
1132	8.837	34.25	A	0.9523
1122	8.914	4.242	A	0.9523
1105	9.053	151.7	A	0.9523
1103	9.063	0.2776	A	0.9523
1101	9.086	6.679	A	0.9523
1095	9.134	193.7	A	0.9523
1090	9.172	108.5	A	0.9523
1062	9.417	245.9	A	0.9523
1061	9.426	5.223	A	0.9563
1057	9.46	27.83	A	0.9563
1051	9.516	28.14	A	0.9563
1048	9.543	1.103	A	0.9563
1018	9.819	187.2	A	0.9563
1010	9.902	6.973	A	0.9563
997.9	10.02	0.8118	A	0.9563
997.4	10.03	0.1486	A	0.9563
996.4	10.04	60.46	A	0.9563
992.9	10.07	0.3988	A	0.9563
991.6	10.08	0.372	A	0.9563
990.1	10.1	60.55	A	0.9563
988	10.12	4.408	A	0.9563
987.2	10.13	44.27	A	0.9563
983.2	10.17	0.2036	A	0.9563
950.7	10.52	1.49	A	0.9563
947.5	10.55	0.7146	A	0.9563
941.5	10.62	0.064	A	0.9563
913	10.95	108.9	A	0.9563
910.4	10.98	2.803	A	0.9563
902.5	11.08	0.5736	A	0.9563
897.5	11.14	0.57	A	0.9563
871.8	11.47	13.72	A	0.9563
870.2	11.49	14.86	A	0.9563
865.4	11.56	11.63	A	0.9563
864.8	11.56	0.7578	A	0.9563
862.5	11.59	1.664	A	0.9563
857.7	11.66	5.409	A	0.9563
851	11.75	49.2	A	0.9563
849.2	11.78	128.1	A	0.9563
831.7	12.02	15.38	A	0.9563
824.3	12.13	3.932	A	0.9563
807.7	12.38	1.019	A	0.9563
799.8	12.5	11.65	A	0.9563
785.5	12.73	85.95	A	0.9563
772.4	12.95	78.13	A	0.9563
767.7	13.03	0.3791	A	0.9563
765.9	13.06	7.353	A	0.9563
763.3	13.1	82.06	A	0.9563
759.2	13.17	2.879	A	0.9563
756	13.23	96.75	A	0.9563
749.2	13.35	4.063	A	0.9563
748.2	13.36	92.72	A	0.9563
732.9	13.64	13.43	A	0.9563
727.5	13.75	5.798	A	0.9563
726.8	13.76	7.977	A	0.9563
720.2	13.88	49.53	A	0.9563
713.2	14.02	21.7	A	0.9563
705.3	14.18	3.629	A	0.9563
702.8	14.23	172.9	A	0.9563
689.3	14.51	0.2449	A	0.9563
682.5	14.65	17.96	A	0.9563
673.9	14.84	0.025	A	0.9563
662.6	15.09	0.3432	A	0.9563
645.9	15.48	1.45	A	0.9563
639.5	15.64	18.72	A	0.9563
634.1	15.77	9.306	A	0.9563
632.4	15.81	2.123	A	0.9563
623.6	16.04	1.68	A	0.9563
623.4	16.04	9.088	A	0.9563
619.3	16.15	17.96	A	0.9563
611.3	16.36	4.258	A	0.9563
585.7	17.07	1.264	A	0.9563
582.9	17.16	0.4111	A	0.9563
562.8	17.77	3.902	A	0.9563
550.7	18.16	9.582	A	0.9563
548.4	18.23	31.89	A	0.9563
547.4	18.27	4.746	A	0.9563
534.8	18.7	1.169	A	0.9563
531	18.83	1.716	A	0.9563
526	19.01	0.4768	A	0.9563
508.8	19.65	0.6369	A	0.9563
504.5	19.82	1.065	A	0.9563
481.9	20.75	6.515	A	0.9563
474.7	21.07	0.172	A	0.9563
470.6	21.25	3.51	A	0.9563
453.6	22.04	1.22	A	0.9563
445.6	22.44	0.6467	A	0.9563
438.5	22.8	0.6562	A	0.9563
433.8	23.05	4.93	A	0.9563
428.4	23.34	28.83	A	0.9563
425	23.53	1.241	A	0.9563
403.5	24.79	2.958	A	0.9563
401.6	24.9	0.6502	A	0.9563
398.7	25.08	24.45	A	0.9563
383.7	26.06	1.439	A	0.9563
364.6	27.43	0.5166	A	0.9563
335.8	29.78	10.88	A	0.9563
316.8	31.56	10.98	A	0.9563
313.1	31.93	7.557	A	0.9563
304.2	32.87	4.958	A	0.9563
299.7	33.37	0.867	A	0.9563
288	34.72	35.19	A	0.9563
269.1	37.17	0.6488	A	0.9563
265.7	37.64	27.24	A	0.9563
260	38.46	1.972	A	0.9563
232.7	42.97	27	A	0.9563
211.6	47.27	0.2397	A	0.9563
187.6	53.3	1.106	A	0.9563
176.7	56.61	1.27	A	0.9563
164.8	60.68	19.72	A	0.9563
147.8	67.64	6.593	A	0.9563
132.5	75.46	2.16	A	0.9563
130.3	76.73	0.1262	A	0.9563
112.3	89.07	0.1323	A	0.9563
108.6	92.12	1.327	A	0.9563
89.95	111.2	0.3025	A	0.9563
70.04	142.8	0.5256	A	0.9563
68.76	145.4	0.2208	A	0.9563
62.06	161.1	0.5571	A	0.9563
47.91	208.7	0.6212	A	0.9563
35.12	284.8	0.312	A	0.9563
21.78	459.2	0.1347	A	0.9563
8.855	1129	0.0297	A	0.9563
6.924	1444	0.0093	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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