NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	9.625	A	0.9595
3128	3.197	37.61	A	0.9595
3121	3.204	53.26	A	0.9595
3113	3.212	35.29	A	0.9595
3111	3.214	109.9	A	0.9595
3107	3.218	109	A	0.9595
3104	3.222	79.25	A	0.9595
3102	3.223	162	A	0.9595
3100	3.225	12.02	A	0.9595
3095	3.231	27.66	A	0.9595
3094	3.232	0.4564	A	0.9595
3092	3.234	5.13	A	0.9595
3088	3.238	14.74	A	0.9595
3087	3.239	4.637	A	0.9595
3086	3.24	8.569	A	0.9595
3085	3.242	29.79	A	0.9595
3083	3.244	3.196	A	0.9595
3082	3.245	1.357	A	0.9595
3080	3.246	15.15	A	0.9595
3070	3.257	1.813	A	0.9595
3063	3.265	140.9	A	0.9595
3060	3.268	70.49	A	0.9595
3059	3.269	104.3	A	0.9595
3053	3.276	22.48	A	0.9595
3045	3.284	37.85	A	0.9595
3043	3.286	202.3	A	0.9595
3042	3.288	96.54	A	0.9595
3042	3.288	13.61	A	0.9595
3041	3.288	194.8	A	0.9595
3037	3.293	89.15	A	0.9595
1583	6.317	65.1	A	0.9523
1581	6.326	9.403	A	0.9523
1580	6.328	2.606	A	0.9523
1571	6.364	11.88	A	0.9523
1567	6.381	496.1	A	0.9523
1565	6.392	148.6	A	0.9523
1558	6.418	514.6	A	0.9523
1556	6.425	110.5	A	0.9523
1554	6.437	55.13	A	0.9523
1546	6.467	39.24	A	0.9523
1540	6.493	9.359	A	0.9523
1539	6.499	1917	A	0.9523
1536	6.509	2804	A	0.9523
1532	6.526	617.6	A	0.9523
1519	6.581	48.37	A	0.9523
1517	6.59	362	A	0.9523
1515	6.601	255.8	A	0.9523
1496	6.683	151.7	A	0.9523
1485	6.735	11.22	A	0.9523
1484	6.739	131	A	0.9523
1479	6.759	132.1	A	0.9523
1477	6.772	163.2	A	0.9523
1473	6.788	15.66	A	0.9523
1466	6.821	53.46	A	0.9523
1460	6.85	689.4	A	0.9523
1457	6.862	36.13	A	0.9523
1451	6.894	60.89	A	0.9523
1445	6.92	201.5	A	0.9523
1440	6.945	0.5401	A	0.9523
1433	6.978	290	A	0.9523
1426	7.014	572.8	A	0.9523
1419	7.048	580.6	A	0.9523
1412	7.083	1973	A	0.9523
1409	7.096	228.3	A	0.9523
1398	7.155	175.3	A	0.9523
1387	7.211	29.28	A	0.9523
1378	7.259	226.3	A	0.9523
1372	7.289	96.37	A	0.9523
1362	7.344	302.1	A	0.9523
1348	7.418	2.131	A	0.9523
1341	7.459	31.49	A	0.9523
1338	7.476	15.53	A	0.9523
1332	7.506	127.3	A	0.9523
1328	7.533	84.52	A	0.9523
1321	7.572	106.1	A	0.9523
1318	7.589	143.3	A	0.9523
1315	7.603	19.35	A	0.9523
1313	7.616	66.39	A	0.9523
1310	7.632	345.8	A	0.9523
1305	7.662	176.8	A	0.9523
1299	7.7	34.34	A	0.9523
1295	7.724	102.4	A	0.9523
1292	7.739	210.7	A	0.9523
1289	7.757	146	A	0.9523
1285	7.782	145.6	A	0.9523
1279	7.819	140.2	A	0.9523
1275	7.845	251.6	A	0.9523
1272	7.86	227.1	A	0.9523
1267	7.894	242.6	A	0.9523
1257	7.953	8.665	A	0.9523
1252	7.988	280.2	A	0.9523
1248	8.012	502.3	A	0.9523
1245	8.033	50.09	A	0.9523
1236	8.09	154.8	A	0.9523
1230	8.13	587.8	A	0.9523
1224	8.172	1554	A	0.9523
1220	8.197	1067	A	0.9523
1215	8.232	145.4	A	0.9523
1207	8.288	344.3	A	0.9523
1205	8.302	637.8	A	0.9523
1198	8.35	185.1	A	0.9523
1194	8.378	181.7	A	0.9523
1187	8.424	175.4	A	0.9523
1176	8.502	121.7	A	0.9523
1175	8.509	8.14	A	0.9523
1173	8.522	81.13	A	0.9523
1158	8.639	46.97	A	0.9523
1142	8.759	29.52	A	0.9523
1138	8.784	36.91	A	0.9523
1112	8.994	4.026	A	0.9523
1111	9.001	983.5	A	0.9523
1108	9.026	5.873	A	0.9523
1098	9.105	362.6	A	0.9523
1097	9.114	457.1	A	0.9523
1096	9.124	269.7	A	0.9523
1084	9.221	268.2	A	0.9523
1075	9.304	625.4	A	0.9523
1063	9.405	213.5	A	0.9523
1062	9.42	1172	A	0.9563
1060	9.434	3928	A	0.9523
1055	9.477	159.4	A	0.9563
1045	9.566	3.741	A	0.9563
1037	9.643	1381	A	0.9563
1032	9.695	4651	A	0.9563
1019	9.816	78.76	A	0.9563
1008	9.923	3.239	A	0.9563
992.2	10.08	131.9	A	0.9563
987.5	10.13	3.286	A	0.9563
985.6	10.15	1183	A	0.9563
967	10.34	5.886	A	0.9563
960.8	10.41	1.056e+4	A	0.9563
960.2	10.41	101.7	A	0.9563
960.1	10.42	26.21	A	0.9563
955.4	10.47	220.3	A	0.9563
945.2	10.58	97.28	A	0.9563
945.1	10.58	3.016	A	0.9563
936.4	10.68	0.0827	A	0.9563
928.8	10.77	1.527	A	0.9563
925.4	10.81	12.82	A	0.9563
919.3	10.88	587.2	A	0.9563
918.8	10.88	131.8	A	0.9563
914.7	10.93	3.096	A	0.9563
889.6	11.24	1204	A	0.9563
878.8	11.38	1.946	A	0.9563
862.2	11.6	2.009	A	0.9563
853.5	11.72	23.68	A	0.9563
849.7	11.77	6.677	A	0.9563
848.2	11.79	2.036	A	0.9563
846.3	11.82	0.3431	A	0.9563
845	11.83	100.8	A	0.9563
842.3	11.87	6.719	A	0.9563
840.3	11.9	19.63	A	0.9563
835.4	11.97	143.8	A	0.9563
832.4	12.01	13.45	A	0.9563
821.5	12.17	11.36	A	0.9563
816.5	12.25	11.96	A	0.9563
811.9	12.32	0.3392	A	0.9563
808.8	12.36	4.543	A	0.9563
804.9	12.42	24.22	A	0.9563
798.1	12.53	4.654	A	0.9563
787.9	12.69	14.91	A	0.9563
783.6	12.76	26.81	A	0.9563
782.1	12.79	22.55	A	0.9563
775.3	12.9	32.04	A	0.9563
772	12.95	694.7	A	0.9563
759.6	13.16	21.15	A	0.9563
753.3	13.27	3.019	A	0.9563
750.7	13.32	49.19	A	0.9563
746.7	13.39	134.9	A	0.9563
746.3	13.4	34.71	A	0.9563
740.9	13.5	24.56	A	0.9563
740	13.51	60.69	A	0.9563
727.6	13.74	1.332	A	0.9563
725.4	13.79	2.586	A	0.9563
722.3	13.84	13	A	0.9563
718.8	13.91	83.95	A	0.9563
716.4	13.96	7.988	A	0.9563
710	14.09	28.97	A	0.9563
698.6	14.32	0.5969	A	0.9563
693.5	14.42	0.6469	A	0.9563
687.5	14.55	20.23	A	0.9563
683.2	14.64	24.73	A	0.9563
681.5	14.67	3.34	A	0.9563
671.3	14.9	1.998	A	0.9563
670.2	14.92	18.88	A	0.9563
658.3	15.19	6.628	A	0.9563
655.3	15.26	369.4	A	0.9563
645.6	15.49	4.661	A	0.9563
641	15.6	19.33	A	0.9563
631.1	15.84	123	A	0.9563
627	15.95	72.36	A	0.9563
622.9	16.05	59.13	A	0.9563
620.8	16.11	2.432	A	0.9563
617.1	16.2	2.161	A	0.9563
614.2	16.28	16.72	A	0.9563
599.2	16.69	61.75	A	0.9563
597.1	16.75	2.471	A	0.9563
593.3	16.85	0.5812	A	0.9563
581.2	17.21	1.309	A	0.9563
579.9	17.24	0.8773	A	0.9563
562.3	17.78	37.53	A	0.9563
551.7	18.13	3.318	A	0.9563
549.5	18.2	0.167	A	0.9563
547.7	18.26	5.929	A	0.9563
541.6	18.46	2.236	A	0.9563
525.7	19.02	2.026	A	0.9563
523.5	19.1	9.077	A	0.9563
505.8	19.77	1.385	A	0.9563
503.4	19.87	1.242	A	0.9563
485	20.62	0.496	A	0.9563
482.1	20.74	1.501	A	0.9563
481.5	20.77	0.1074	A	0.9563
468.8	21.33	5.055	A	0.9563
465.9	21.46	11.11	A	0.9563
459.5	21.76	87.48	A	0.9563
450.2	22.21	13.92	A	0.9563
446.2	22.41	58.42	A	0.9563
435	22.99	213.2	A	0.9563
434.5	23.01	302.8	A	0.9563
424.7	23.54	39.13	A	0.9563
413.5	24.18	282.5	A	0.9563
410.1	24.39	7.938	A	0.9563
406	24.63	18.55	A	0.9563
403.8	24.76	19.21	A	0.9563
399.7	25.02	111.9	A	0.9563
388.2	25.76	20.14	A	0.9563
384.7	25.99	5.81	A	0.9563
355.9	28.1	1.373	A	0.9563
347.6	28.77	40.93	A	0.9563
332.5	30.07	10.62	A	0.9563
321.2	31.13	0.4987	A	0.9563
311.7	32.08	0.4133	A	0.9563
302.4	33.06	2.633	A	0.9563
301.7	33.15	2.859	A	0.9563
298.4	33.51	105.8	A	0.9563
290.3	34.45	0.1375	A	0.9563
272.8	36.65	1.512	A	0.9563
270.9	36.92	0.3017	A	0.9563
243.7	41.03	8.128	A	0.9563
236.5	42.29	1.274	A	0.9563
209.3	47.78	0.3782	A	0.9563
199.6	50.09	0.6126	A	0.9563
175.9	56.84	0.0232	A	0.9563
173	57.8	0.7153	A	0.9563
157.5	63.49	0.0163	A	0.9563
148.4	67.38	0.0601	A	0.9563
138.1	72.43	3.95	A	0.9563
134.3	74.48	0.7552	A	0.9563
120.5	83	0.3325	A	0.9563
107.9	92.71	1.649	A	0.9563
105.1	95.14	0.5802	A	0.9563
99.75	100.2	0.0464	A	0.9563
95.74	104.5	0.4741	A	0.9563
88.56	112.9	0.4922	A	0.9563
71.25	140.3	0.0237	A	0.9563
70.03	142.8	0.0153	A	0.9563
50.3	198.8	0.1685	A	0.9563
48.92	204.4	0.1188	A	0.9563
31.94	313.1	0.0563	A	0.9563
22.62	442	0.0238	A	0.9563
14.38	695.6	0.0251	A	0.9563
11.5	869.8	0.0039	A	0.9563
7.171	1395	0.0685	A	0.9563
6.308	1585	0.0137	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