NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	10.7	A	0.9597
3122	3.203	26.62	A	0.9597
3108	3.218	52.47	A	0.9597
3105	3.221	160.2	A	0.9597
3103	3.223	50.95	A	0.9597
3102	3.224	126	A	0.9597
3100	3.226	68.86	A	0.9597
3100	3.226	65.23	A	0.9597
3096	3.23	22.82	A	0.9597
3091	3.235	0.3993	A	0.9597
3089	3.237	4.182	A	0.9597
3086	3.24	3.293	A	0.9597
3085	3.242	11.94	A	0.9597
3084	3.243	10.5	A	0.9597
3082	3.245	2.168	A	0.9597
3080	3.247	11.66	A	0.9597
3079	3.248	8.165	A	0.9597
3073	3.254	0.8404	A	0.9597
3070	3.258	2.345	A	0.9597
3069	3.258	4.702	A	0.9597
3061	3.267	93.98	A	0.9597
3058	3.27	142.4	A	0.9597
3046	3.283	183.8	A	0.9597
3045	3.284	33.31	A	0.9597
3043	3.286	55.48	A	0.9597
3042	3.287	29.17	A	0.9597
3041	3.288	113.3	A	0.9597
3040	3.289	59.88	A	0.9597
1608	6.218	28.75	A	0.9691
1608	6.22	9.588	A	0.9691
1602	6.242	194.2	A	0.9691
1599	6.253	184.5	A	0.9691
1591	6.285	732.3	A	0.9691
1584	6.312	231.7	A	0.9691
1583	6.319	33.06	A	0.9691
1576	6.344	540.8	A	0.9691
1576	6.346	29.39	A	0.9691
1569	6.373	1149	A	0.9691
1567	6.383	1815	A	0.9691
1563	6.398	3201	A	0.9691
1557	6.424	723.2	A	0.9691
1552	6.444	22.04	A	0.9691
1547	6.465	67.26	A	0.9691
1538	6.5	6.997	A	0.9691
1534	6.517	9.782	A	0.9691
1525	6.556	64.39	A	0.9691
1503	6.654	26.33	A	0.9691
1499	6.669	1.072	A	0.9691
1492	6.703	48.23	A	0.9691
1486	6.73	198.6	A	0.9691
1483	6.743	93.67	A	0.9691
1478	6.765	4.654	A	0.9691
1475	6.779	28.86	A	0.9691
1469	6.808	28.49	A	0.9691
1466	6.822	857.7	A	0.9691
1457	6.863	1369	A	0.9691
1450	6.897	1343	A	0.9691
1447	6.909	17.15	A	0.9691
1441	6.938	60.52	A	0.9691
1427	7.009	26.54	A	0.9691
1418	7.054	84.57	A	0.9691
1412	7.083	85.03	A	0.9691
1401	7.136	4.897	A	0.9691
1392	7.181	4.158	A	0.9691
1387	7.212	3.625	A	0.9691
1378	7.257	40.94	A	0.9691
1362	7.343	11.86	A	0.9691
1357	7.368	121.7	A	0.9691
1351	7.402	16.66	A	0.9691
1349	7.41	25.18	A	0.9691
1347	7.427	56.34	A	0.9691
1345	7.436	10.67	A	0.9691
1341	7.458	76.57	A	0.9691
1330	7.518	525.6	A	0.9691
1329	7.526	190.1	A	0.9691
1326	7.54	93.03	A	0.9691
1326	7.541	61.42	A	0.9691
1320	7.574	33.23	A	0.9691
1314	7.611	80.52	A	0.9691
1308	7.644	186.1	A	0.9691
1303	7.676	134.8	A	0.9691
1298	7.706	1.688	A	0.9691
1296	7.715	270.1	A	0.9691
1281	7.804	32.96	A	0.9691
1273	7.854	491.5	A	0.9691
1272	7.86	129.5	A	0.9691
1268	7.887	306.8	A	0.9691
1261	7.931	3.019	A	0.9691
1254	7.974	9.863	A	0.9691
1249	8.004	156.4	A	0.9691
1245	8.035	797.2	A	0.9691
1241	8.059	816.5	A	0.9691
1235	8.096	175.1	A	0.9691
1234	8.101	33.99	A	0.9691
1233	8.111	54.44	A	0.9691
1220	8.199	3311	A	0.9691
1210	8.265	135.7	A	0.9691
1204	8.302	17.22	A	0.9691
1195	8.368	42.82	A	0.9691
1190	8.4	100.7	A	0.9691
1170	8.549	395.1	A	0.9691
1167	8.567	374.6	A	0.9691
1161	8.612	1.145	A	0.9691
1158	8.636	52.9	A	0.9691
1152	8.677	47.25	A	0.9691
1148	8.711	2024	A	0.9691
1134	8.82	628.2	A	0.9691
1129	8.856	6042	A	0.9691
1116	8.963	423.5	A	0.9691
1109	9.018	348.1	A	0.9691
1106	9.04	0.4228	A	0.9691
1104	9.058	841	A	0.9691
1098	9.11	725.8	A	0.9691
1091	9.165	138.3	A	0.9691
1080	9.263	2.335	A	0.9794
1078	9.279	216.6	A	0.9691
1065	9.394	104.1	A	0.9794
1063	9.405	103	A	0.9794
1058	9.45	176.9	A	0.9794
1056	9.473	255.4	A	0.9794
1045	9.567	57.25	A	0.9794
1021	9.797	134	A	0.9794
998.6	10.01	18.52	A	0.9794
995.7	10.04	152.7	A	0.9794
989.5	10.11	7.426	A	0.9794
986.4	10.14	172.2	A	0.9794
937.8	10.66	6.699	A	0.9794
937.4	10.67	688.7	A	0.9794
933.5	10.71	0.0965	A	0.9794
922.5	10.84	0.6343	A	0.9794
917.1	10.9	0.2207	A	0.9794
914.7	10.93	1.505	A	0.9794
912.9	10.95	0.1754	A	0.9794
904.6	11.05	0.3075	A	0.9794
898	11.14	0.944	A	0.9794
889.8	11.24	1.468	A	0.9794
882.8	11.33	4.013	A	0.9794
879.5	11.37	110.2	A	0.9794
872.9	11.46	0.1459	A	0.9794
861.5	11.61	6.311	A	0.9794
848.5	11.79	11.75	A	0.9794
846.5	11.81	2.561	A	0.9794
839.5	11.91	2.248	A	0.9794
837.9	11.93	67.27	A	0.9794
834.6	11.98	14.19	A	0.9794
834.2	11.99	4.278	A	0.9794
828.7	12.07	3.659	A	0.9794
820.2	12.19	22.15	A	0.9794
810.5	12.34	5.069	A	0.9794
804.8	12.43	0.9223	A	0.9794
799.6	12.51	11.19	A	0.9794
797.5	12.54	2.697	A	0.9794
794.2	12.59	1.932	A	0.9794
791	12.64	1.281	A	0.9794
790.1	12.66	31.4	A	0.9794
784	12.76	1.735	A	0.9794
781.9	12.79	5.366	A	0.9794
777.8	12.86	7.188	A	0.9794
771.6	12.96	12.59	A	0.9794
768.7	13.01	76.38	A	0.9794
754.9	13.25	27.85	A	0.9794
749.5	13.34	36.7	A	0.9794
747.7	13.37	3.764	A	0.9794
747.4	13.38	27.46	A	0.9794
741	13.5	58.11	A	0.9794
738.9	13.53	2.106	A	0.9794
734.2	13.62	27.22	A	0.9794
730.5	13.69	9.718	A	0.9794
729.6	13.71	2.914	A	0.9794
724.7	13.8	7.263	A	0.9794
721.7	13.86	0.3299	A	0.9794
712.5	14.04	1.809	A	0.9794
711.8	14.05	1.02	A	0.9794
701.9	14.25	2.372	A	0.9794
694.9	14.39	8.879	A	0.9794
688.2	14.53	1.748	A	0.9794
684.6	14.61	8.251	A	0.9794
683	14.64	15.5	A	0.9794
678.6	14.74	1.326	A	0.9794
675.3	14.81	0.676	A	0.9794
662.9	15.09	0.6577	A	0.9794
639.5	15.64	15.84	A	0.9794
637.3	15.69	0.2013	A	0.9794
625.3	15.99	1.183	A	0.9794
624.3	16.02	4.764	A	0.9794
623.4	16.04	7.311	A	0.9794
619.7	16.14	1.258	A	0.9794
619	16.15	20.91	A	0.9794
610.3	16.39	20.8	A	0.9794
609.6	16.4	11.28	A	0.9794
609.6	16.41	41.72	A	0.9794
605	16.53	7.167	A	0.9794
599.2	16.69	6.25	A	0.9794
581.9	17.19	0.887	A	0.9794
571.9	17.49	1.767	A	0.9794
563.8	17.74	17.81	A	0.9794
555.9	17.99	0.8486	A	0.9794
554.2	18.04	0.119	A	0.9794
545.1	18.35	6.499	A	0.9794
531.2	18.83	0.2569	A	0.9794
526.6	18.99	0.2352	A	0.9794
521	19.19	0.618	A	0.9794
513	19.49	0.3394	A	0.9794
510.9	19.57	1.169	A	0.9794
502.1	19.91	5.678	A	0.9794
493.1	20.28	7.636	A	0.9794
487.6	20.51	1.103	A	0.9794
480.9	20.79	28.78	A	0.9794
476.7	20.98	1.362	A	0.9794
468.8	21.33	2.634	A	0.9794
465.3	21.49	0.5855	A	0.9794
462.7	21.61	26.23	A	0.9794
447.5	22.35	259.7	A	0.9794
445.1	22.47	108.7	A	0.9794
440.5	22.7	6.732	A	0.9794
424	23.59	37.51	A	0.9794
421.2	23.74	1.646	A	0.9794
413.9	24.16	2.862	A	0.9794
410.5	24.36	11.68	A	0.9794
402.3	24.86	41.6	A	0.9794
397.1	25.18	7.3	A	0.9794
374.2	26.72	71.58	A	0.9794
340.4	29.38	0.8133	A	0.9794
337.8	29.61	0.7376	A	0.9794
329	30.39	0.1503	A	0.9794
314.3	31.82	0.2399	A	0.9794
312.2	32.03	0.0763	A	0.9794
309.4	32.32	3.419	A	0.9794
306.4	32.64	14.94	A	0.9794
302.4	33.07	0.0566	A	0.9794
301.7	33.14	1.506	A	0.9794
296.1	33.77	0.0746	A	0.9794
285.8	34.99	10.55	A	0.9794
281.6	35.52	1.299	A	0.9794
251.7	39.72	4.572	A	0.9794
246.4	40.58	0.1099	A	0.9794
214.8	46.55	0.0772	A	0.9794
199.7	50.08	0.8932	A	0.9794
184.4	54.22	0.3417	A	0.9794
153.1	65.32	0.1735	A	0.9794
138.7	72.09	0.2457	A	0.9794
133.3	74.99	0.215	A	0.9794
131	76.36	0.2114	A	0.9794
128.4	77.91	0.4081	A	0.9794
122.7	81.48	0.6215	A	0.9794
119.7	83.56	1.248	A	0.9794
105.3	94.95	0.0702	A	0.9794
101.2	98.81	0.6311	A	0.9794
76.68	130.4	0.0737	A	0.9794
69.12	144.7	0.016	A	0.9794
65.39	152.9	0.1234	A	0.9794
44.63	224.1	0.0238	A	0.9794
30.03	333	0.0068	A	0.9794
27.62	362.1	0.0066	A	0.9794
19.4	515.4	0.0019	A	0.9794
14.41	694	0.0062	A	0.9794
7.76	1289	0.0271	A	0.9794
6.842	1462	0.005	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