NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	12.17	A	0.9595
3126	3.199	68.86	A	0.9595
3126	3.199	12.58	A	0.9595
3114	3.211	19.53	A	0.9595
3108	3.218	66.1	A	0.9595
3108	3.218	120	A	0.9595
3104	3.221	64.7	A	0.9595
3101	3.224	213.7	A	0.9595
3099	3.226	33.95	A	0.9595
3096	3.23	22.21	A	0.9595
3094	3.232	1.273	A	0.9595
3092	3.234	18.23	A	0.9595
3090	3.236	2.599	A	0.9595
3087	3.239	4.474	A	0.9595
3086	3.241	13.34	A	0.9595
3085	3.242	1.391	A	0.9595
3084	3.243	12.8	A	0.9595
3083	3.244	2.254	A	0.9595
3079	3.248	27.17	A	0.9595
3067	3.26	7.798	A	0.9595
3063	3.265	144.1	A	0.9595
3061	3.266	67.83	A	0.9595
3058	3.27	121.8	A	0.9595
3051	3.278	33.28	A	0.9595
3046	3.283	62.65	A	0.9595
3045	3.284	26.9	A	0.9595
3043	3.286	7.546	A	0.9595
3042	3.287	79.94	A	0.9595
3042	3.288	207.8	A	0.9595
3039	3.29	35.06	A	0.9595
1586	6.306	7.776	A	0.9523
1581	6.325	13.01	A	0.9523
1580	6.328	8.92	A	0.9523
1576	6.346	5.372	A	0.9523
1572	6.363	3.083	A	0.9523
1565	6.389	690	A	0.9523
1561	6.405	156.1	A	0.9523
1555	6.43	560.9	A	0.9523
1554	6.434	424.9	A	0.9523
1550	6.451	22.95	A	0.9523
1547	6.462	21.51	A	0.9523
1544	6.477	1387	A	0.9523
1541	6.49	3487	A	0.9523
1535	6.517	483.7	A	0.9523
1532	6.526	1631	A	0.9523
1516	6.595	44.75	A	0.9523
1515	6.599	20.43	A	0.9523
1510	6.623	22.67	A	0.9523
1487	6.725	33.45	A	0.9523
1486	6.731	25.72	A	0.9523
1481	6.752	58.27	A	0.9523
1477	6.77	25.06	A	0.9523
1475	6.782	224.3	A	0.9523
1470	6.804	345.7	A	0.9523
1464	6.832	63.67	A	0.9523
1459	6.852	557.1	A	0.9523
1457	6.863	29.6	A	0.9523
1448	6.907	382.6	A	0.9523
1444	6.924	241.6	A	0.9523
1439	6.951	81.57	A	0.9523
1431	6.986	191.2	A	0.9523
1425	7.017	51.29	A	0.9523
1418	7.053	76.73	A	0.9523
1411	7.086	1.56	A	0.9523
1399	7.146	12.35	A	0.9523
1385	7.221	6.909	A	0.9523
1379	7.251	175.4	A	0.9523
1374	7.281	73.58	A	0.9523
1364	7.333	98.3	A	0.9523
1357	7.372	388.8	A	0.9523
1344	7.438	107	A	0.9523
1335	7.489	3.434	A	0.9523
1333	7.504	113.3	A	0.9523
1332	7.509	34.97	A	0.9523
1325	7.547	103.5	A	0.9523
1323	7.557	39.04	A	0.9523
1316	7.597	24.42	A	0.9523
1314	7.613	686.7	A	0.9523
1311	7.627	681.5	A	0.9523
1298	7.704	177.2	A	0.9523
1297	7.71	33.23	A	0.9523
1296	7.713	3.155	A	0.9523
1293	7.737	19.82	A	0.9523
1288	7.762	55.98	A	0.9523
1286	7.776	108.4	A	0.9523
1282	7.798	83.85	A	0.9523
1280	7.811	303.5	A	0.9523
1270	7.872	61.04	A	0.9523
1268	7.886	98.61	A	0.9523
1265	7.905	682	A	0.9523
1259	7.94	53.51	A	0.9523
1248	8.012	912	A	0.9523
1245	8.03	51.53	A	0.9523
1244	8.04	256.6	A	0.9523
1236	8.093	394.8	A	0.9523
1228	8.143	190.1	A	0.9523
1225	8.165	2343	A	0.9523
1218	8.209	3222	A	0.9523
1213	8.247	1.559	A	0.9523
1208	8.277	78.5	A	0.9523
1199	8.339	125.7	A	0.9523
1197	8.356	4.625	A	0.9523
1195	8.367	105.4	A	0.9523
1182	8.459	53.61	A	0.9523
1177	8.498	5.549	A	0.9523
1175	8.51	34.78	A	0.9523
1173	8.526	56.91	A	0.9523
1158	8.636	0.0886	A	0.9523
1142	8.759	12.23	A	0.9523
1136	8.805	2.046	A	0.9523
1113	8.987	0.8329	A	0.9523
1111	9.003	60.85	A	0.9523
1108	9.029	1.399	A	0.9523
1099	9.098	196.9	A	0.9523
1098	9.109	60.45	A	0.9523
1096	9.125	11.96	A	0.9523
1081	9.248	14.07	A	0.9523
1072	9.327	16.45	A	0.9523
1063	9.407	3.293	A	0.9523
1060	9.436	18.31	A	0.9563
1056	9.467	32.37	A	0.9563
1052	9.505	0.3894	A	0.9563
1044	9.575	129.1	A	0.9563
1039	9.62	30.03	A	0.9563
1018	9.82	98.14	A	0.9563
1008	9.92	14.53	A	0.9563
997.3	10.03	131.7	A	0.9563
990.4	10.1	2.186	A	0.9563
986.1	10.14	132.6	A	0.9563
985.7	10.15	31.24	A	0.9563
966.4	10.35	0.1049	A	0.9563
964.4	10.37	0.0306	A	0.9563
957.5	10.44	0.0031	A	0.9563
953.9	10.48	0.8495	A	0.9563
949	10.54	0.9355	A	0.9563
944.8	10.58	1.78	A	0.9563
940.7	10.63	0.0017	A	0.9563
925.1	10.81	0.5608	A	0.9563
924.5	10.82	0.4457	A	0.9563
922.8	10.84	2.095	A	0.9563
921.8	10.85	49.75	A	0.9563
910.7	10.98	1.007	A	0.9563
891.7	11.21	64.35	A	0.9563
874	11.44	3.042	A	0.9563
867.4	11.53	1.363	A	0.9563
853.2	11.72	1.294	A	0.9563
850.8	11.75	0.5831	A	0.9563
850.4	11.76	3.83	A	0.9563
848.2	11.79	5.34	A	0.9563
847.8	11.79	20.86	A	0.9563
845	11.83	1.486	A	0.9563
840.1	11.9	0.9229	A	0.9563
835.1	11.97	13.36	A	0.9563
834.5	11.98	14.18	A	0.9563
822.9	12.15	26.3	A	0.9563
815.7	12.26	2.711	A	0.9563
811.2	12.33	0.5057	A	0.9563
808.1	12.38	0.7073	A	0.9563
805.5	12.41	4.811	A	0.9563
791.1	12.64	0.0248	A	0.9563
788.2	12.69	2.677	A	0.9563
782.4	12.78	4.319	A	0.9563
780.9	12.81	27.25	A	0.9563
776.4	12.88	42.08	A	0.9563
773.8	12.92	231	A	0.9563
763.3	13.1	14.05	A	0.9563
751.7	13.3	10.88	A	0.9563
751	13.32	3.278	A	0.9563
749.1	13.35	68.63	A	0.9563
745.5	13.41	80.35	A	0.9563
739.7	13.52	53.22	A	0.9563
739.1	13.53	41.8	A	0.9563
731.3	13.67	4.135	A	0.9563
725.3	13.79	0.439	A	0.9563
724.3	13.81	0.5661	A	0.9563
723.6	13.82	2.719	A	0.9563
716.5	13.96	4.448	A	0.9563
704.5	14.19	1.142	A	0.9563
697.6	14.33	0.3665	A	0.9563
691.5	14.46	2.945	A	0.9563
687.6	14.54	10.06	A	0.9563
682.1	14.66	4.711	A	0.9563
681.2	14.68	0.9622	A	0.9563
674	14.84	0.9367	A	0.9563
668	14.97	35.93	A	0.9563
659.7	15.16	7.789	A	0.9563
655.2	15.26	18.98	A	0.9563
644.8	15.51	2.396	A	0.9563
643.5	15.54	11.31	A	0.9563
632.4	15.81	10.56	A	0.9563
628.3	15.92	11.98	A	0.9563
623.6	16.03	3.672	A	0.9563
621.6	16.09	1.161	A	0.9563
616.7	16.22	0.0017	A	0.9563
613.8	16.29	4.336	A	0.9563
599.4	16.68	1.468	A	0.9563
596.2	16.77	0.2463	A	0.9563
591.4	16.91	1.895	A	0.9563
582.3	17.17	0.1107	A	0.9563
576.9	17.33	1.655	A	0.9563
565.9	17.67	13.83	A	0.9563
556.8	17.96	0.2987	A	0.9563
551.6	18.13	1.153	A	0.9563
549.6	18.19	1.36	A	0.9563
537.7	18.6	0.2689	A	0.9563
525.7	19.02	0.2593	A	0.9563
516.1	19.37	10.73	A	0.9563
506.6	19.74	1.114	A	0.9563
502.3	19.91	0.4777	A	0.9563
486.5	20.55	0.6629	A	0.9563
481.9	20.75	0.0305	A	0.9563
479.9	20.84	1.435	A	0.9563
466.5	21.44	0.8304	A	0.9563
466.2	21.45	1.544	A	0.9563
454.8	21.99	105.9	A	0.9563
449.7	22.24	14.8	A	0.9563
446.5	22.4	0.9821	A	0.9563
444.5	22.5	121.2	A	0.9563
438.8	22.79	1.746	A	0.9563
425.1	23.52	3.267	A	0.9563
416.2	24.03	1.892	A	0.9563
409.6	24.41	54.72	A	0.9563
408	24.51	45.07	A	0.9563
401.5	24.91	5.962	A	0.9563
401	24.94	1.574	A	0.9563
389.2	25.69	34.23	A	0.9563
382.9	26.12	0.0451	A	0.9563
353.1	28.32	1.177	A	0.9563
347.8	28.75	5.622	A	0.9563
331.3	30.19	6.436	A	0.9563
321.5	31.1	0.0942	A	0.9563
309.7	32.29	0.0586	A	0.9563
303.9	32.91	2.178	A	0.9563
301.6	33.16	0.0104	A	0.9563
293.6	34.06	19.06	A	0.9563
292	34.25	0.2164	A	0.9563
272	36.77	1.45	A	0.9563
270.6	36.96	1.935	A	0.9563
240.5	41.59	2.76	A	0.9563
234.6	42.62	0.2692	A	0.9563
207.9	48.11	0.349	A	0.9563
204.3	48.95	0.3139	A	0.9563
182.4	54.83	0.1535	A	0.9563
171.4	58.33	0.2641	A	0.9563
166.3	60.12	0.0503	A	0.9563
143.3	69.77	0.1867	A	0.9563
135.6	73.76	0.4417	A	0.9563
125.4	79.75	0.5918	A	0.9563
120.3	83.15	0.4563	A	0.9563
106.7	93.75	1.478	A	0.9563
104.5	95.69	0.1362	A	0.9563
95.79	104.4	0.4192	A	0.9563
93.03	107.5	0.7657	A	0.9563
86.29	115.9	0.0914	A	0.9563
71.4	140.1	0.005	A	0.9563
68.36	146.3	0.0186	A	0.9563
51.51	194.1	0.0587	A	0.9563
46.29	216	0.2999	A	0.9563
34.63	288.8	0.0075	A	0.9563
22.37	446.9	0.0506	A	0.9563
12.59	794.2	0.0187	A	0.9563
8.662	1154	0.0032	A	0.9563
6.411	1560	0.0123	A	0.9563
2.622	3814	0.0087	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