NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	13.29	A	0.9595
3159	3.166	13.97	A	0.9595
3156	3.168	18.43	A	0.9595
3129	3.196	28.63	A	0.9595
3127	3.198	70.32	A	0.9595
3126	3.199	57.88	A	0.9595
3124	3.201	30.82	A	0.9595
3114	3.212	1.173	A	0.9595
3113	3.212	6.204	A	0.9595
3108	3.217	7.678	A	0.9595
3107	3.218	0.6033	A	0.9595
3106	3.219	9.29	A	0.9595
3105	3.221	26.39	A	0.9595
3104	3.222	0.4471	A	0.9595
3102	3.224	10.13	A	0.9595
3101	3.225	14.37	A	0.9595
3099	3.227	9.739	A	0.9595
3088	3.238	14.58	A	0.9595
3087	3.24	25.42	A	0.9595
3085	3.241	28.39	A	0.9595
3082	3.245	17.98	A	0.9595
3079	3.247	11.17	A	0.9595
3078	3.249	9.591	A	0.9595
3075	3.252	0.8756	A	0.9595
3074	3.254	0.4656	A	0.9595
3072	3.255	0.1483	A	0.9595
1587	6.302	0.3896	A	0.9523
1585	6.308	17.36	A	0.9523
1585	6.31	9.034	A	0.9523
1576	6.347	21.47	A	0.9523
1573	6.357	134.1	A	0.9523
1568	6.379	147.6	A	0.9523
1562	6.4	9.133	A	0.9523
1562	6.402	213.6	A	0.9523
1555	6.431	28.46	A	0.9523
1554	6.434	107	A	0.9523
1550	6.45	45.28	A	0.9523
1550	6.451	2.548	A	0.9523
1544	6.477	1075	A	0.9523
1539	6.499	110.1	A	0.9523
1525	6.559	30.06	A	0.9523
1519	6.585	14.26	A	0.9523
1516	6.597	7.521	A	0.9523
1501	6.664	25.21	A	0.9523
1497	6.682	103.7	A	0.9523
1491	6.709	6.226	A	0.9523
1483	6.741	18.84	A	0.9523
1475	6.779	5.592	A	0.9523
1473	6.789	1.049	A	0.9523
1466	6.821	8.283	A	0.9523
1464	6.829	12.61	A	0.9523
1461	6.844	76.03	A	0.9523
1453	6.881	3.985	A	0.9523
1448	6.905	6.821	A	0.9523
1447	6.91	48.81	A	0.9523
1437	6.958	26.63	A	0.9523
1434	6.974	24.65	A	0.9523
1426	7.013	63.11	A	0.9523
1413	7.079	4.99	A	0.9523
1407	7.108	12.54	A	0.9523
1396	7.161	23.82	A	0.9523
1390	7.196	57.75	A	0.9523
1377	7.264	4.085	A	0.9523
1371	7.295	15.4	A	0.9523
1370	7.298	62.42	A	0.9523
1364	7.333	36.96	A	0.9523
1359	7.36	113	A	0.9523
1354	7.386	23.39	A	0.9523
1350	7.407	44.23	A	0.9523
1339	7.468	61.84	A	0.9523
1334	7.495	104.9	A	0.9523
1331	7.511	76.29	A	0.9523
1328	7.528	34.29	A	0.9523
1322	7.564	113.2	A	0.9523
1322	7.565	9.049	A	0.9523
1318	7.589	168.8	A	0.9523
1311	7.626	29.81	A	0.9523
1308	7.643	39.03	A	0.9523
1307	7.654	178.6	A	0.9523
1302	7.68	44.01	A	0.9523
1297	7.709	14.24	A	0.9523
1293	7.732	56.45	A	0.9523
1285	7.782	105	A	0.9523
1278	7.824	112.2	A	0.9523
1271	7.87	193.4	A	0.9523
1265	7.903	184.8	A	0.9523
1259	7.942	150.5	A	0.9523
1255	7.968	191.4	A	0.9523
1247	8.019	26.58	A	0.9523
1242	8.049	641	A	0.9523
1238	8.075	186.1	A	0.9523
1233	8.107	294.1	A	0.9523
1228	8.14	85.77	A	0.9523
1218	8.208	30.49	A	0.9523
1207	8.282	87.51	A	0.9523
1201	8.323	21.88	A	0.9523
1194	8.373	83.87	A	0.9523
1192	8.386	27.95	A	0.9523
1188	8.417	31.33	A	0.9523
1188	8.42	39.46	A	0.9523
1181	8.467	89.09	A	0.9523
1176	8.501	44.81	A	0.9523
1165	8.586	3.883	A	0.9523
1139	8.777	30.06	A	0.9523
1130	8.849	0.3181	A	0.9523
1121	8.922	57.5	A	0.9523
1116	8.964	3.099	A	0.9523
1109	9.018	56.82	A	0.9523
1108	9.023	2.506	A	0.9523
1098	9.111	35.78	A	0.9523
1089	9.183	4.04	A	0.9523
1083	9.234	6.321	A	0.9523
1065	9.393	0.7786	A	0.9523
1061	9.429	4.638	A	0.9563
1060	9.437	14.57	A	0.9563
1046	9.56	28.03	A	0.9563
1045	9.57	18.1	A	0.9563
1032	9.689	3.298	A	0.9563
1029	9.716	6.955	A	0.9563
1009	9.912	0.3869	A	0.9563
998.2	10.02	0.0348	A	0.9563
996.8	10.03	0.0301	A	0.9563
995.3	10.05	5.04	A	0.9563
994.6	10.05	0.0866	A	0.9563
990.3	10.1	2.407	A	0.9563
986.9	10.13	0.3232	A	0.9563
982.3	10.18	0.1247	A	0.9563
980.6	10.2	0.0557	A	0.9563
961.2	10.4	0.1274	A	0.9563
947.7	10.55	1.333	A	0.9563
945.5	10.58	0.4948	A	0.9563
945.4	10.58	2.42	A	0.9563
943.9	10.59	0.3923	A	0.9563
908.2	11.01	4.644	A	0.9563
905.5	11.04	0.2923	A	0.9563
899.3	11.12	0.3668	A	0.9563
896.2	11.16	43.59	A	0.9563
894.2	11.18	0.0437	A	0.9563
874.2	11.44	5.15	A	0.9563
872.1	11.47	8.225	A	0.9563
863	11.59	0.0247	A	0.9563
861.5	11.61	2.256	A	0.9563
859.1	11.64	1.477	A	0.9563
858.4	11.65	0.4223	A	0.9563
855.9	11.68	8.841	A	0.9563
855.1	11.7	27.16	A	0.9563
835.7	11.97	15.23	A	0.9563
820.4	12.19	3.33	A	0.9563
816.1	12.25	14.21	A	0.9563
811.9	12.32	3.369	A	0.9563
809.8	12.35	21.14	A	0.9563
800.9	12.49	18.12	A	0.9563
794.5	12.59	22.16	A	0.9563
794.3	12.59	36.88	A	0.9563
776	12.89	17.23	A	0.9563
769	13	2.786	A	0.9563
765.2	13.07	0.0615	A	0.9563
764.3	13.08	50.62	A	0.9563
760.8	13.14	19.36	A	0.9563
759.3	13.17	8.936	A	0.9563
756.4	13.22	79.98	A	0.9563
751.3	13.31	45.57	A	0.9563
748.1	13.37	28.69	A	0.9563
740.7	13.5	0.1655	A	0.9563
736.9	13.57	7.622	A	0.9563
730.8	13.68	1.218	A	0.9563
721.8	13.85	8.108	A	0.9563
721.4	13.86	0.1921	A	0.9563
716.3	13.96	5.541	A	0.9563
708.8	14.11	5.568	A	0.9563
706	14.16	25.02	A	0.9563
697.2	14.34	0.9069	A	0.9563
685.5	14.59	1.447	A	0.9563
684.2	14.62	11.45	A	0.9563
666.2	15.01	14.11	A	0.9563
664.7	15.05	1.354	A	0.9563
660.2	15.15	4.86	A	0.9563
652.2	15.33	0.2886	A	0.9563
641.9	15.58	48.76	A	0.9563
635.9	15.73	0.7144	A	0.9563
633.8	15.78	4.664	A	0.9563
630.5	15.86	6.706	A	0.9563
622.6	16.06	2.453	A	0.9563
622.1	16.07	0.8917	A	0.9563
618.3	16.17	2.845	A	0.9563
607.3	16.47	5.641	A	0.9563
593.4	16.85	0.0146	A	0.9563
589.2	16.97	1.172	A	0.9563
586.6	17.05	0.9287	A	0.9563
578.9	17.27	0.1687	A	0.9563
571.2	17.51	0.0684	A	0.9563
569.8	17.55	0.6268	A	0.9563
552.3	18.11	6.265	A	0.9563
548.2	18.24	0.5482	A	0.9563
540.5	18.5	4.65	A	0.9563
536.2	18.65	1.695	A	0.9563
534.9	18.69	11.59	A	0.9563
533.9	18.73	1.351	A	0.9563
524.6	19.06	0.1142	A	0.9563
523.6	19.1	1.011	A	0.9563
497	20.12	0.7822	A	0.9563
495.1	20.2	0.4047	A	0.9563
481.2	20.78	1.895	A	0.9563
478.5	20.9	0.0452	A	0.9563
469.1	21.32	0.1244	A	0.9563
464.2	21.54	0.5502	A	0.9563
461.2	21.68	2.389	A	0.9563
453.2	22.07	4.167	A	0.9563
448.8	22.28	3.497	A	0.9563
434.7	23	0.38	A	0.9563
432.7	23.11	0.3653	A	0.9563
420.9	23.76	4.408	A	0.9563
418	23.92	1.677	A	0.9563
400.2	24.99	0.395	A	0.9563
387	25.84	4.606	A	0.9563
379.5	26.35	0.2928	A	0.9563
362.9	27.56	0.048	A	0.9563
356.2	28.07	8.084	A	0.9563
334.6	29.88	5.117	A	0.9563
325.6	30.72	1.344	A	0.9563
316.9	31.56	0.5658	A	0.9563
314.8	31.77	2.287	A	0.9563
305.6	32.72	3.526	A	0.9563
302.6	33.05	0.0857	A	0.9563
293.9	34.03	0.1485	A	0.9563
288.2	34.7	0.1879	A	0.9563
276.1	36.22	0.0126	A	0.9563
266.1	37.58	0.5904	A	0.9563
253.7	39.41	0.1966	A	0.9563
240.3	41.61	2.686	A	0.9563
227.1	44.04	0.6601	A	0.9563
200	49.99	3.028	A	0.9563
192.9	51.83	1.001	A	0.9563
179.1	55.83	0.1182	A	0.9563
164.9	60.63	2.114	A	0.9563
162.5	61.55	0.8483	A	0.9563
140	71.41	0.0601	A	0.9563
138.6	72.13	0.0431	A	0.9563
132.8	75.32	0.2501	A	0.9563
119.1	83.97	0.0036	A	0.9563
108.1	92.48	0.5995	A	0.9563
92.26	108.4	1.61	A	0.9563
90.67	110.3	0.8864	A	0.9563
81.43	122.8	0.1366	A	0.9563
67.36	148.5	0.1202	A	0.9563
64.52	155	0.4611	A	0.9563
55.06	181.6	0.0794	A	0.9563
45.38	220.4	0.9916	A	0.9563
21.51	464.8	0.1302	A	0.9563
10.22	978.8	0.0015	A	0.9563
6.308	1585	0.0009	A	0.9563
3.164	3160	0.0073	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