NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3160	3.165	7.757	A	0.9595
3150	3.175	23.28	A	0.9595
3138	3.187	20.08	A	0.9595
3130	3.194	84.38	A	0.9595
3126	3.199	49.36	A	0.9595
3126	3.199	180	A	0.9595
3125	3.2	34.87	A	0.9595
3123	3.202	21.58	A	0.9595
3112	3.213	0.9652	A	0.9595
3110	3.215	4.578	A	0.9595
3107	3.218	1.326	A	0.9595
3106	3.219	7.783	A	0.9595
3105	3.221	10.88	A	0.9595
3104	3.222	2.774	A	0.9595
3103	3.223	31.74	A	0.9595
3101	3.225	8.541	A	0.9595
3098	3.228	2.267	A	0.9595
3087	3.24	47.23	A	0.9595
3085	3.242	22.26	A	0.9595
3083	3.243	38.5	A	0.9595
3082	3.245	3.461	A	0.9595
3081	3.245	19.99	A	0.9595
3079	3.248	8.973	A	0.9595
3078	3.249	12.18	A	0.9595
3073	3.254	0.3674	A	0.9595
3072	3.255	0.282	A	0.9595
1585	6.31	0.7086	A	0.9523
1584	6.315	15.43	A	0.9523
1578	6.338	12	A	0.9523
1573	6.356	98.96	A	0.9523
1571	6.367	172.8	A	0.9523
1564	6.394	186.6	A	0.9523
1559	6.414	408.6	A	0.9523
1554	6.435	766.9	A	0.9523
1552	6.444	55.46	A	0.9523
1549	6.456	194	A	0.9523
1546	6.469	909.9	A	0.9523
1544	6.476	1154	A	0.9523
1534	6.518	189.1	A	0.9523
1526	6.555	36.75	A	0.9523
1518	6.589	29.31	A	0.9523
1513	6.609	21.47	A	0.9523
1492	6.703	0.5678	A	0.9523
1485	6.733	23.41	A	0.9523
1482	6.747	148.2	A	0.9523
1480	6.757	31.28	A	0.9523
1474	6.785	1.431	A	0.9523
1469	6.809	108.5	A	0.9523
1463	6.833	1.667	A	0.9523
1457	6.862	62.11	A	0.9523
1451	6.89	118	A	0.9523
1443	6.928	48.38	A	0.9523
1439	6.951	35.45	A	0.9523
1429	6.997	200.2	A	0.9523
1425	7.018	21.83	A	0.9523
1419	7.045	1457	A	0.9523
1403	7.13	61.61	A	0.9523
1391	7.187	64.2	A	0.9523
1390	7.193	9.681	A	0.9523
1388	7.207	63.2	A	0.9523
1368	7.309	201.1	A	0.9523
1362	7.344	34.69	A	0.9523
1351	7.401	39.22	A	0.9523
1344	7.442	4.942	A	0.9523
1338	7.474	8.69	A	0.9523
1335	7.491	21.71	A	0.9523
1328	7.532	29.74	A	0.9523
1322	7.565	46.39	A	0.9523
1320	7.576	191.1	A	0.9523
1310	7.631	65.14	A	0.9523
1307	7.649	32.59	A	0.9523
1307	7.653	16.5	A	0.9523
1302	7.679	501.8	A	0.9523
1300	7.693	14.18	A	0.9523
1294	7.726	114.6	A	0.9523
1291	7.744	9.175	A	0.9523
1287	7.77	4.163	A	0.9523
1277	7.829	165.1	A	0.9523
1269	7.881	5.459	A	0.9523
1267	7.893	23.18	A	0.9523
1259	7.942	63.29	A	0.9523
1253	7.982	193.9	A	0.9523
1250	7.998	1600	A	0.9523
1248	8.016	208.3	A	0.9523
1237	8.086	9.409	A	0.9523
1229	8.135	1583	A	0.9523
1222	8.182	236.9	A	0.9523
1217	8.219	11.21	A	0.9523
1206	8.293	6.381	A	0.9523
1205	8.298	47.6	A	0.9523
1200	8.333	116.4	A	0.9523
1187	8.423	19.71	A	0.9523
1186	8.433	77.46	A	0.9523
1177	8.496	1659	A	0.9523
1172	8.531	253.7	A	0.9523
1156	8.647	35.41	A	0.9523
1150	8.698	13.4	A	0.9523
1123	8.903	29.57	A	0.9523
1117	8.95	4.928	A	0.9523
1108	9.025	16.54	A	0.9523
1106	9.044	0.5047	A	0.9523
1100	9.094	746.7	A	0.9523
1094	9.139	7.058	A	0.9523
1089	9.182	515.7	A	0.9523
1082	9.245	37.02	A	0.9523
1076	9.296	41.37	A	0.9523
1066	9.378	24.61	A	0.9523
1057	9.463	16.2	A	0.9563
1055	9.476	1.145	A	0.9563
1042	9.598	2.037	A	0.9563
1018	9.825	8.752	A	0.9563
1010	9.897	0.6551	A	0.9563
997.1	10.03	0.0101	A	0.9563
995	10.05	0.2198	A	0.9563
992.4	10.08	56.56	A	0.9563
991.7	10.08	6.166	A	0.9563
989.7	10.1	39.54	A	0.9563
989.5	10.11	3.29	A	0.9563
985.4	10.15	0.1966	A	0.9563
981.2	10.19	0.1685	A	0.9563
980.6	10.2	0.0347	A	0.9563
979.9	10.2	0.1759	A	0.9563
948	10.55	0.3913	A	0.9563
944.9	10.58	0.8033	A	0.9563
937.9	10.66	23.88	A	0.9563
908.6	11.01	0.6611	A	0.9563
902.4	11.08	0.1097	A	0.9563
899.5	11.12	0.2735	A	0.9563
897.7	11.14	0.5475	A	0.9563
895.1	11.17	0.3812	A	0.9563
870.1	11.49	19.53	A	0.9563
869.2	11.51	25.3	A	0.9563
865.8	11.55	22.58	A	0.9563
864.3	11.57	23.52	A	0.9563
861.6	11.61	4.639	A	0.9563
860.8	11.62	0.6067	A	0.9563
853	11.72	4.904	A	0.9563
839.6	11.91	96.32	A	0.9563
825	12.12	3.405	A	0.9563
819.6	12.2	0.0754	A	0.9563
809.3	12.36	0.686	A	0.9563
807.8	12.38	1.969	A	0.9563
798.5	12.52	3.83	A	0.9563
797.4	12.54	26.51	A	0.9563
785.7	12.73	89.5	A	0.9563
784.1	12.75	5.386	A	0.9563
773.5	12.93	179.6	A	0.9563
765.7	13.06	3.12	A	0.9563
758.5	13.18	76.12	A	0.9563
756.1	13.23	107.1	A	0.9563
752.5	13.29	10.59	A	0.9563
747.2	13.38	0.8208	A	0.9563
745.2	13.42	16.04	A	0.9563
742.7	13.46	1.978	A	0.9563
732.7	13.65	14.17	A	0.9563
730.6	13.69	3.26	A	0.9563
726.3	13.77	3.236	A	0.9563
720.2	13.89	105.3	A	0.9563
708.6	14.11	0.8694	A	0.9563
695.3	14.38	1.681	A	0.9563
690.5	14.48	85.32	A	0.9563
689.7	14.5	14.83	A	0.9563
686.1	14.57	19.62	A	0.9563
666.2	15.01	38.71	A	0.9563
657.1	15.22	26.12	A	0.9563
649.6	15.4	11.21	A	0.9563
645.8	15.48	8.762	A	0.9563
637	15.7	4.833	A	0.9563
634.6	15.76	87.2	A	0.9563
625.1	16	0.8486	A	0.9563
624	16.03	3.369	A	0.9563
620.7	16.11	5.271	A	0.9563
613.9	16.29	0.1726	A	0.9563
600.3	16.66	2.739	A	0.9563
593.8	16.84	1.419	A	0.9563
576.2	17.35	10.02	A	0.9563
575.4	17.38	30.35	A	0.9563
571.1	17.51	2.847	A	0.9563
563.3	17.75	6.788	A	0.9563
546.6	18.29	0.6245	A	0.9563
541.6	18.46	39.93	A	0.9563
537.2	18.62	0.3378	A	0.9563
531.7	18.81	0.5205	A	0.9563
518.6	19.28	21.84	A	0.9563
508.6	19.66	1.262	A	0.9563
507.4	19.71	0.7006	A	0.9563
498.9	20.04	1.221	A	0.9563
481.3	20.78	19.75	A	0.9563
480.4	20.82	19.54	A	0.9563
467.8	21.38	0.2473	A	0.9563
462.3	21.63	0.3482	A	0.9563
459.2	21.78	7.363	A	0.9563
454.5	22	0.2507	A	0.9563
442.9	22.58	0.8697	A	0.9563
434.3	23.03	1.58	A	0.9563
422.2	23.69	2.252	A	0.9563
414.2	24.14	6.119	A	0.9563
405	24.69	1.173	A	0.9563
400.8	24.95	0.5546	A	0.9563
389	25.71	3.388	A	0.9563
382.8	26.12	3.539	A	0.9563
368.9	27.11	0.5128	A	0.9563
344.4	29.04	2.494	A	0.9563
337.6	29.62	4.334	A	0.9563
317.8	31.46	0.8953	A	0.9563
316.1	31.64	11.24	A	0.9563
312.1	32.04	39.82	A	0.9563
303.6	32.94	49.27	A	0.9563
300.2	33.32	1.097	A	0.9563
281	35.59	42.48	A	0.9563
270.2	37.02	0.5817	A	0.9563
267.1	37.44	19.91	A	0.9563
257.1	38.89	0.2336	A	0.9563
221.9	45.07	2.811	A	0.9563
208.1	48.04	1.027	A	0.9563
187.9	53.21	0.8783	A	0.9563
180.2	55.49	0.6325	A	0.9563
162.1	61.7	1.077	A	0.9563
155.4	64.34	11.06	A	0.9563
135.1	73.99	0.7875	A	0.9563
128.6	77.78	1.5	A	0.9563
118.8	84.15	0.1396	A	0.9563
111	90.12	0.2608	A	0.9563
108.3	92.31	0.6188	A	0.9563
106.7	93.76	1.959	A	0.9563
84.48	118.4	0.5045	A	0.9563
68.09	146.9	0.0036	A	0.9563
65.95	151.6	0.1443	A	0.9563
51.69	193.5	0.1665	A	0.9563
43.69	228.9	0.8853	A	0.9563
21.74	460.1	0.0008	A	0.9563
12.84	779.1	0.0115	A	0.9563
8.167	1224	0.007	A	0.9563
6.522	1533	0.0222	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