NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3165	3.16	6.735	A	0.9597
3159	3.166	3.189	A	0.9597
3158	3.167	5.662	A	0.9597
3158	3.167	14.48	B	0.9597
3129	3.196	14.7	A	0.9597
3129	3.196	19.5	B	0.9597
3114	3.211	0.3382	B	0.9597
3112	3.213	0.531	B	0.9597
3111	3.214	1.833	A	0.9597
3110	3.215	27.43	B	0.9597
3110	3.215	4.727	A	0.9597
3109	3.216	9.644	A	0.9597
3108	3.218	0.4249	B	0.9597
3107	3.218	7.934	A	0.9597
3104	3.222	15.38	B	0.9597
3104	3.222	0.493	A	0.9597
3095	3.231	0.569	B	0.9597
3095	3.231	2.801	A	0.9597
3094	3.232	4.999	B	0.9597
3094	3.232	0.3021	A	0.9597
3091	3.235	2.379	B	0.9597
3091	3.236	1.879	A	0.9597
3084	3.242	0.0089	B	0.9597
3084	3.242	0.0088	A	0.9597
3084	3.242	0.0741	B	0.9597
3084	3.243	0.2669	A	0.9597
1607	6.224	0.758	A	0.9691
1606	6.228	77.1	B	0.9691
1603	6.237	4.331	B	0.9691
1601	6.246	115.5	A	0.9691
1588	6.296	36.02	A	0.9691
1583	6.318	53.19	B	0.9691
1578	6.336	796.9	B	0.9691
1576	6.344	13.31	B	0.9691
1572	6.36	165.6	A	0.9691
1567	6.382	3.966	A	0.9691
1565	6.391	31.9	A	0.9691
1564	6.394	29.29	B	0.9691
1561	6.406	1653	B	0.9691
1560	6.409	111.3	A	0.9691
1538	6.503	26.81	A	0.9691
1534	6.52	5.378	B	0.9691
1523	6.566	69.28	A	0.9691
1513	6.608	131.4	A	0.9691
1510	6.623	24.6	B	0.9691
1506	6.64	1.253	A	0.9691
1502	6.656	26.67	B	0.9691
1485	6.732	62.79	B	0.9691
1484	6.738	10.75	A	0.9691
1480	6.755	6.587	B	0.9691
1478	6.764	19.26	A	0.9691
1465	6.824	30.75	B	0.9691
1463	6.836	314.5	B	0.9691
1458	6.857	11.97	A	0.9691
1453	6.88	20.04	B	0.9691
1448	6.907	7.214	A	0.9691
1441	6.941	1.788	B	0.9691
1437	6.957	76.22	B	0.9691
1432	6.983	0.3874	A	0.9691
1418	7.053	4.744	A	0.9691
1409	7.095	55.29	B	0.9691
1405	7.119	61.02	A	0.9691
1403	7.13	0.6892	B	0.9691
1396	7.163	18.42	A	0.9691
1394	7.174	30.68	A	0.9691
1387	7.209	176.2	B	0.9691
1377	7.264	28.66	A	0.9691
1367	7.317	204.2	B	0.9691
1364	7.334	3.391	A	0.9691
1360	7.353	1.936	B	0.9691
1353	7.392	28.24	B	0.9691
1349	7.411	632	A	0.9691
1343	7.447	5.422	B	0.9691
1342	7.45	25.9	A	0.9691
1337	7.48	720.1	B	0.9691
1337	7.482	93.36	A	0.9691
1332	7.509	158.7	B	0.9691
1321	7.568	159.4	A	0.9691
1320	7.577	9.845	B	0.9691
1314	7.609	23.33	B	0.9691
1308	7.645	123.5	A	0.9691
1297	7.711	277.4	B	0.9691
1294	7.727	89.13	A	0.9691
1293	7.737	0.9059	A	0.9691
1285	7.782	360.4	B	0.9691
1271	7.867	49.27	A	0.9691
1261	7.928	7.671	B	0.9691
1260	7.934	0.2638	A	0.9691
1252	7.989	76.06	A	0.9691
1251	7.991	56.79	B	0.9691
1243	8.045	740.8	B	0.9691
1231	8.124	233	B	0.9691
1229	8.137	92.9	A	0.9691
1209	8.273	173.8	B	0.9691
1208	8.278	0.1339	A	0.9691
1195	8.367	0.0572	B	0.9691
1192	8.386	8.681	A	0.9691
1183	8.452	95.2	B	0.9691
1183	8.456	22.74	A	0.9691
1180	8.478	13.91	B	0.9691
1179	8.485	4.639	A	0.9691
1163	8.6	11.55	B	0.9691
1145	8.737	33.65	A	0.9691
1126	8.884	316.9	B	0.9691
1126	8.884	0.9586	A	0.9691
1122	8.916	3.276	B	0.9691
1121	8.919	0.83	A	0.9691
1109	9.015	8.015	A	0.9691
1108	9.025	94.51	B	0.9691
1095	9.134	0.708	B	0.9691
1083	9.238	26.9	A	0.9691
1076	9.294	12.35	A	0.9794
1072	9.326	21.05	B	0.9794
1071	9.34	31.27	B	0.9794
1064	9.401	18.52	A	0.9794
1056	9.465	6.87	B	0.9794
1051	9.512	5.324	A	0.9794
1040	9.616	80.5	B	0.9794
999.5	10	313.1	B	0.9794
999	10.01	0.0229	A	0.9794
997.3	10.03	10.06	A	0.9794
992.3	10.08	0.0466	B	0.9794
992.3	10.08	0.0005	A	0.9794
990.6	10.09	1.271	B	0.9794
990.2	10.1	0.1073	A	0.9794
985.3	10.15	0.0007	A	0.9794
973.2	10.28	0.515	B	0.9794
972.3	10.29	0.0004	A	0.9794
944.8	10.58	1.821	B	0.9794
943.3	10.6	0.0034	A	0.9794
941.2	10.63	0.0272	B	0.9794
939.7	10.64	0.0165	A	0.9794
937.8	10.66	27.87	B	0.9794
920.5	10.86	0.4732	A	0.9794
909.6	10.99	0.2932	B	0.9794
904.2	11.06	0.0001	A	0.9794
882.3	11.33	171.2	B	0.9794
868.3	11.52	4.528	B	0.9794
865.4	11.55	0.008	A	0.9794
862.6	11.59	287.9	B	0.9794
857.4	11.66	10.26	B	0.9794
854.9	11.7	0.4568	A	0.9794
853	11.72	11.89	A	0.9794
852.9	11.72	3.853	B	0.9794
845	11.83	12.85	B	0.9794
844.3	11.84	0.0275	A	0.9794
826.6	12.1	20.64	B	0.9794
818.4	12.22	47.62	B	0.9794
811	12.33	25.48	A	0.9794
798.8	12.52	0.441	A	0.9794
797.2	12.54	17.89	B	0.9794
793	12.61	6.103	B	0.9794
790.5	12.65	12.02	A	0.9794
763.3	13.1	1.559	A	0.9794
762.6	13.11	25.46	B	0.9794
759.7	13.16	0.0065	A	0.9794
759.7	13.16	41.12	B	0.9794
758.4	13.19	107.5	B	0.9794
756.9	13.21	6.045	A	0.9794
744.9	13.42	0.2533	A	0.9794
742.8	13.46	46.65	B	0.9794
735.7	13.59	0.0259	A	0.9794
726.1	13.77	0.5117	B	0.9794
719.8	13.89	14.58	B	0.9794
711.8	14.05	0.0139	A	0.9794
708.8	14.11	2.414	B	0.9794
697.3	14.34	19.53	A	0.9794
685.4	14.59	0.0001	A	0.9794
682.5	14.65	0.4495	B	0.9794
681	14.68	0.712	B	0.9794
677.7	14.76	45.52	A	0.9794
675.5	14.8	5.561	B	0.9794
663.4	15.07	0.3212	A	0.9794
661.7	15.11	18.98	A	0.9794
651.6	15.35	0.0026	A	0.9794
648.8	15.41	1.568	A	0.9794
646.5	15.47	2.218	A	0.9794
646	15.48	101	B	0.9794
645	15.5	4.75	B	0.9794
635.5	15.74	25.44	B	0.9794
629.9	15.88	5.904	B	0.9794
621.6	16.09	0.6552	A	0.9794
614.3	16.28	1.003	A	0.9794
611.8	16.35	3.768	B	0.9794
601.9	16.62	5.539	B	0.9794
599.6	16.68	0.0075	A	0.9794
586.7	17.04	0.7594	B	0.9794
584.7	17.1	22.8	B	0.9794
573.7	17.43	2.947	B	0.9794
570.9	17.52	4.035	B	0.9794
556.9	17.96	0.0298	A	0.9794
549.7	18.19	0.2208	B	0.9794
547.9	18.25	4.319	A	0.9794
544.8	18.35	5.788	A	0.9794
541.9	18.45	0.1494	B	0.9794
540.6	18.5	1.995	A	0.9794
533	18.76	0.4883	B	0.9794
527.5	18.96	0.9495	B	0.9794
524.2	19.08	5.484	A	0.9794
510.3	19.6	0.2563	A	0.9794
506.2	19.75	1.13	B	0.9794
478.5	20.9	0.246	B	0.9794
471.7	21.2	0.407	B	0.9794
471.2	21.22	1.524	A	0.9794
467	21.41	0.9183	A	0.9794
458.5	21.81	0.0352	A	0.9794
455.7	21.94	4.479	B	0.9794
453.1	22.07	0.1407	A	0.9794
445.4	22.45	4.156	B	0.9794
434.1	23.03	0.4095	B	0.9794
427.1	23.42	0.0007	A	0.9794
408.5	24.48	19.39	B	0.9794
407.7	24.53	6.668	A	0.9794
397.9	25.13	0.7073	A	0.9794
388.2	25.76	0.534	B	0.9794
382.2	26.16	0.0031	A	0.9794
367.2	27.23	0.2953	B	0.9794
362.6	27.58	0.7529	A	0.9794
348.1	28.73	0.0336	A	0.9794
338.9	29.51	0.3699	B	0.9794
333.3	30	0.4419	B	0.9794
306.2	32.66	1.469	B	0.9794
295	33.9	0.9828	B	0.9794
293.6	34.05	2.253	A	0.9794
282.8	35.36	1.701	A	0.9794
277.1	36.09	0.0094	A	0.9794
257.8	38.79	0.1775	B	0.9794
250.1	39.98	9.97	B	0.9794
234	42.73	0.167	A	0.9794
228.3	43.81	4.081	B	0.9794
197.1	50.75	1.361	A	0.9794
188.5	53.04	1.564	B	0.9794
180.1	55.51	0.1136	A	0.9794
167.1	59.86	55.66	B	0.9794
160.4	62.34	0.7025	A	0.9794
152.7	65.5	0.3751	B	0.9794
146.3	68.35	2.015	B	0.9794
143.2	69.84	0.005	A	0.9794
130.9	76.42	2.87	B	0.9794
127.5	78.45	0.0592	A	0.9794
109.3	91.46	0.8439	A	0.9794
101.8	98.23	1.33	B	0.9794
82.17	121.7	0.0098	A	0.9794
72.19	138.5	0.21	B	0.9794
65.19	153.4	1.016	B	0.9794
61.77	161.9	0.0002	A	0.9794
47.62	210	0.0006	A	0.9794
44.18	226.3	0.0035	B	0.9794
40.59	246.3	2.368	B	0.9794
9.313	1074	0.0034	A	0.9794
8.594	1164	0.0055	A	0.9794
7.278	1374	0.0591	B	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