NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.176	12.07	A	0.9595
3143	3.182	11.21	A	0.9595
3139	3.186	29.33	A	0.9595
3128	3.197	13.74	A	0.9595
3123	3.202	26.93	A	0.9595
3117	3.208	67.58	A	0.9595
3115	3.21	50.31	A	0.9595
3113	3.213	19.94	A	0.9595
3112	3.214	61.97	A	0.9595
3100	3.226	4.958	A	0.9595
3100	3.226	5.177	A	0.9595
3098	3.228	9.166	A	0.9595
3097	3.229	23.63	A	0.9595
3096	3.23	4.11	A	0.9595
3095	3.231	18.43	A	0.9595
3093	3.233	5.142	A	0.9595
3093	3.233	29.97	A	0.9595
3091	3.235	0.6036	A	0.9595
3091	3.236	8.693	A	0.9595
3075	3.252	43.23	A	0.9595
3075	3.252	49.45	A	0.9595
3074	3.253	8.027	A	0.9595
3073	3.254	43.82	A	0.9595
3065	3.263	42.83	A	0.9595
3064	3.264	23.67	A	0.9595
3063	3.265	0.3144	A	0.9595
3059	3.269	1.195	A	0.9595
3059	3.269	0.2139	A	0.9595
3059	3.269	0.7358	A	0.9595
3058	3.27	0.6393	A	0.9595
1596	6.264	0.1873	A	0.9523
1590	6.288	0.7195	A	0.9523
1589	6.295	0.6037	A	0.9523
1586	6.307	0.159	A	0.9523
1584	6.311	0.3785	A	0.9523
1581	6.326	4.542	A	0.9523
1579	6.334	3.917	A	0.9523
1575	6.349	8.908	A	0.9523
1575	6.351	12.06	A	0.9523
1573	6.358	1.605	A	0.9523
1567	6.382	8.073	A	0.9523
1562	6.403	5.213	A	0.9523
1557	6.424	0.1656	A	0.9523
1556	6.428	0.5465	A	0.9523
1552	6.443	0.0324	A	0.9523
1548	6.46	0.2789	A	0.9523
1539	6.498	2.537	A	0.9523
1524	6.561	12.48	A	0.9523
1520	6.579	4.449	A	0.9523
1506	6.64	22.94	A	0.9523
1492	6.702	37.1	A	0.9523
1488	6.719	46.01	A	0.9523
1483	6.744	0.3442	A	0.9523
1480	6.758	3.251	A	0.9523
1478	6.765	1.624	A	0.9523
1465	6.825	11.43	A	0.9523
1458	6.858	10.4	A	0.9523
1454	6.876	0.7848	A	0.9523
1447	6.912	11.24	A	0.9523
1444	6.927	0.6174	A	0.9523
1442	6.936	14.83	A	0.9523
1438	6.952	4.683	A	0.9523
1432	6.982	79.77	A	0.9523
1426	7.013	6.056	A	0.9523
1412	7.081	3.83	A	0.9523
1401	7.137	3.406	A	0.9523
1387	7.209	11.91	A	0.9523
1382	7.237	25.12	A	0.9523
1376	7.269	50.93	A	0.9523
1364	7.332	24.8	A	0.9523
1347	7.423	1.22	A	0.9523
1336	7.486	1.29	A	0.9523
1334	7.494	5.034	A	0.9523
1332	7.508	0.474	A	0.9523
1325	7.55	1.571	A	0.9523
1320	7.573	0.5657	A	0.9523
1319	7.581	0.2207	A	0.9523
1316	7.597	0.0838	A	0.9523
1313	7.618	0.1797	A	0.9523
1311	7.627	0.5016	A	0.9523
1310	7.636	2.352	A	0.9523
1309	7.641	0.1918	A	0.9523
1304	7.666	2.8	A	0.9523
1303	7.675	2.617	A	0.9523
1298	7.701	11.94	A	0.9523
1296	7.714	0.6544	A	0.9523
1287	7.768	2.943	A	0.9523
1284	7.787	1.055	A	0.9523
1277	7.83	0.368	A	0.9523
1269	7.88	1.485	A	0.9523
1264	7.911	3.513	A	0.9523
1257	7.957	1.1	A	0.9523
1248	8.011	2.825	A	0.9523
1242	8.053	0.0162	A	0.9523
1238	8.081	1.474	A	0.9523
1229	8.139	0.4674	A	0.9523
1224	8.167	1.066	A	0.9523
1219	8.201	0.7879	A	0.9523
1217	8.215	1.423	A	0.9523
1211	8.254	1.826	A	0.9523
1207	8.282	0.89	A	0.9523
1198	8.347	0.0415	A	0.9523
1192	8.392	1.274	A	0.9523
1186	8.431	2.144	A	0.9523
1184	8.446	1.68	A	0.9523
1182	8.462	0.0856	A	0.9523
1178	8.488	0.0199	A	0.9523
1170	8.544	0.3532	A	0.9523
1153	8.671	1.661	A	0.9523
1130	8.849	0.1343	A	0.9523
1124	8.894	1.268	A	0.9523
1116	8.958	0.2129	A	0.9523
1113	8.985	2.257	A	0.9523
1111	9.003	2.097	A	0.9523
1102	9.074	0.0037	A	0.9523
1098	9.111	0.443	A	0.9523
1093	9.15	0.28	A	0.9523
1078	9.276	2.162	A	0.9523
1061	9.424	2.508	A	0.9563
1061	9.429	2.438	A	0.9523
1060	9.434	1.166	A	0.9563
1054	9.483	7.079	A	0.9563
1051	9.515	0.239	A	0.9563
1048	9.541	2.213	A	0.9563
1024	9.764	1.96	A	0.9563
1011	9.891	0.0113	A	0.9563
1005	9.951	0.0267	A	0.9563
1001	9.99	0.0678	A	0.9563
997.4	10.03	3.045	A	0.9563
994.9	10.05	0.591	A	0.9563
983	10.17	0.0001	A	0.9563
981.4	10.19	0.0193	A	0.9563
980.2	10.2	0.0021	A	0.9563
978.8	10.22	0.0002	A	0.9563
972.5	10.28	0.893	A	0.9563
967.2	10.34	0.0121	A	0.9563
963.1	10.38	0.1288	A	0.9563
939.6	10.64	2.578	A	0.9563
935.5	10.69	1.774	A	0.9563
934.4	10.7	0.3446	A	0.9563
930.3	10.75	0.1103	A	0.9563
923	10.83	0.0541	A	0.9563
894.1	11.19	0.3486	A	0.9563
886.7	11.28	0.5708	A	0.9563
879.5	11.37	0.7177	A	0.9563
877.2	11.4	0.9947	A	0.9563
871	11.48	2.092	A	0.9563
870	11.49	0.033	A	0.9563
867.8	11.52	3.65	A	0.9563
862.7	11.59	15.66	A	0.9563
859.5	11.63	1.837	A	0.9563
858.7	11.65	14.74	A	0.9563
856.5	11.68	0.6431	A	0.9563
853.5	11.72	0.6705	A	0.9563
852.3	11.73	0.8051	A	0.9563
846	11.82	16.64	A	0.9563
838.7	11.92	0.8664	A	0.9563
832.6	12.01	0.8137	A	0.9563
822.8	12.15	2.103	A	0.9563
806.5	12.4	0.017	A	0.9563
799.4	12.51	1.479	A	0.9563
785	12.74	3.725	A	0.9563
783.5	12.76	70.68	A	0.9563
772.5	12.94	3.392	A	0.9563
768.5	13.01	4.733	A	0.9563
764.5	13.08	0.4674	A	0.9563
758.4	13.19	1.828	A	0.9563
757.2	13.21	5.207	A	0.9563
756.1	13.23	70.34	A	0.9563
754.6	13.25	133.9	A	0.9563
749.6	13.34	10.58	A	0.9563
744.9	13.42	24.15	A	0.9563
739.8	13.52	0.3861	A	0.9563
738.8	13.53	10.02	A	0.9563
733.3	13.64	1.068	A	0.9563
727.3	13.75	0.5938	A	0.9563
726.1	13.77	0.2654	A	0.9563
717.6	13.94	20.55	A	0.9563
709.6	14.09	2.438	A	0.9563
703.6	14.21	0.1485	A	0.9563
702.7	14.23	1.37	A	0.9563
696.3	14.36	0.5704	A	0.9563
691.2	14.47	0.1352	A	0.9563
687.8	14.54	0.4935	A	0.9563
680.6	14.69	0.9034	A	0.9563
668.7	14.96	0.6335	A	0.9563
655	15.27	1.162	A	0.9563
654.1	15.29	0.7129	A	0.9563
644.6	15.51	2.582	A	0.9563
642.7	15.56	0.8721	A	0.9563
636.6	15.71	0.5028	A	0.9563
632.3	15.81	0.4391	A	0.9563
630.4	15.86	4.846	A	0.9563
627.3	15.94	2.782	A	0.9563
626	15.97	5.421	A	0.9563
614.8	16.26	0.1397	A	0.9563
592.4	16.88	0.3542	A	0.9563
590.1	16.95	0.5738	A	0.9563
585.5	17.08	0.0905	A	0.9563
573.4	17.44	2.921	A	0.9563
558.6	17.9	0.202	A	0.9563
555.5	18	0.0174	A	0.9563
553.2	18.08	6.548	A	0.9563
550.7	18.16	2.973	A	0.9563
539	18.55	0.1163	A	0.9563
530.9	18.84	1.006	A	0.9563
526.3	19	3.033	A	0.9563
522.9	19.12	0.8149	A	0.9563
520.4	19.22	1.07	A	0.9563
501.4	19.94	11.14	A	0.9563
485.3	20.61	1.104	A	0.9563
483.9	20.67	2.128	A	0.9563
473.5	21.12	0.1297	A	0.9563
469.2	21.31	0.7305	A	0.9563
461.5	21.67	0.765	A	0.9563
446.7	22.39	1.351	A	0.9563
444.9	22.48	0.0418	A	0.9563
441.1	22.67	0.8041	A	0.9563
438.4	22.81	1.411	A	0.9563
429.3	23.29	1.097	A	0.9563
427.6	23.39	2.179	A	0.9563
419.1	23.86	0.2769	A	0.9563
406.9	24.58	0.5171	A	0.9563
404.9	24.7	0.6041	A	0.9563
404.3	24.73	1.082	A	0.9563
396.2	25.24	0.3621	A	0.9563
367.7	27.2	0.2612	A	0.9563
353.5	28.29	0.4337	A	0.9563
342.5	29.2	0.0261	A	0.9563
328.9	30.4	0.1038	A	0.9563
319.2	31.33	0.3722	A	0.9563
309.4	32.32	0.3392	A	0.9563
304.4	32.86	0.5117	A	0.9563
301.7	33.15	0.4894	A	0.9563
292.1	34.23	0.3489	A	0.9563
276.3	36.2	0.0621	A	0.9563
266.5	37.53	0.0978	A	0.9563
264.1	37.86	0.1012	A	0.9563
244.2	40.95	0.0569	A	0.9563
237	42.19	0.6179	A	0.9563
209.3	47.78	0.2608	A	0.9563
201.6	49.6	0.2394	A	0.9563
191.3	52.28	0.1992	A	0.9563
178.3	56.09	0.4245	A	0.9563
165.3	60.5	0.1656	A	0.9563
154.1	64.89	0.4114	A	0.9563
138	72.47	0.0263	A	0.9563
137	72.97	0.1256	A	0.9563
117.9	84.83	0.068	A	0.9563
111.3	89.87	0.1918	A	0.9563
108.7	92	0.4257	A	0.9563
98.06	102	0.9803	A	0.9563
84.05	119	0.0158	A	0.9563
79.78	125.3	0.0692	A	0.9563
70.93	141	0.0658	A	0.9563
60.41	165.5	0.1852	A	0.9563
55.29	180.9	0.2543	A	0.9563
40.38	247.6	0.1612	A	0.9563
37.98	263.3	0.3083	A	0.9563
33.29	300.4	0.0147	A	0.9563
16.71	598.4	0.0057	A	0.9563
9.18	1089	0.0003	A	0.9563
5.369	1863	0.0026	A	0.9563
4.349	2299	0.0001	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