NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3149	3.176	3.007	A	0.9597
3147	3.178	16.48	A	0.9597
3126	3.199	41.87	A	0.9597
3125	3.2	33.97	A	0.9597
3125	3.2	108.5	A	0.9597
3123	3.202	106.6	A	0.9597
3120	3.205	49.4	A	0.9597
3118	3.207	20.66	A	0.9597
3115	3.21	2.367	A	0.9597
3108	3.218	0.7046	A	0.9597
3108	3.218	2.11	A	0.9597
3105	3.22	0.3757	A	0.9597
3102	3.224	18.36	A	0.9597
3101	3.225	10.01	A	0.9597
3100	3.226	15.09	A	0.9597
3099	3.227	2.843	A	0.9597
3098	3.228	1.847	A	0.9597
3097	3.229	10.48	A	0.9597
3095	3.231	0.1682	A	0.9597
3090	3.236	5.556	A	0.9597
3086	3.241	33.02	A	0.9597
3085	3.241	26.17	A	0.9597
3083	3.243	31.25	A	0.9597
3079	3.248	35.15	A	0.9597
3077	3.25	3.198	A	0.9597
3073	3.254	0.168	A	0.9597
3073	3.254	1.247	A	0.9597
3071	3.256	1.464	A	0.9597
1612	6.205	10.89	A	0.9691
1610	6.21	52.83	A	0.9691
1610	6.212	0.9341	A	0.9691
1606	6.227	5.471	A	0.9691
1597	6.261	14.93	A	0.9691
1590	6.288	301.3	A	0.9691
1588	6.297	911.2	A	0.9691
1585	6.308	69.55	A	0.9691
1583	6.319	924.1	A	0.9691
1578	6.339	216.2	A	0.9691
1575	6.349	2425	A	0.9691
1570	6.37	132.6	A	0.9691
1567	6.383	828.5	A	0.9691
1554	6.434	13.96	A	0.9691
1551	6.446	45.64	A	0.9691
1542	6.487	167.7	A	0.9691
1539	6.496	28.06	A	0.9691
1537	6.504	179	A	0.9691
1515	6.601	1.953	A	0.9691
1512	6.615	50.87	A	0.9691
1498	6.677	2.017	A	0.9691
1489	6.716	303.1	A	0.9691
1487	6.723	68.21	A	0.9691
1481	6.751	105.7	A	0.9691
1475	6.778	8.2	A	0.9691
1473	6.789	24.97	A	0.9691
1470	6.803	48.09	A	0.9691
1464	6.829	174.8	A	0.9691
1451	6.892	6.624	A	0.9691
1447	6.912	29.44	A	0.9691
1443	6.932	19.91	A	0.9691
1438	6.956	0.9616	A	0.9691
1434	6.973	223.3	A	0.9691
1426	7.012	4.408	A	0.9691
1404	7.123	49.4	A	0.9691
1401	7.138	29.36	A	0.9691
1384	7.228	146	A	0.9691
1380	7.246	11.22	A	0.9691
1374	7.279	15.51	A	0.9691
1373	7.285	3.054	A	0.9691
1369	7.306	100.9	A	0.9691
1364	7.333	13.08	A	0.9691
1356	7.376	11.01	A	0.9691
1353	7.393	14.05	A	0.9691
1347	7.422	84.68	A	0.9691
1344	7.443	146.5	A	0.9691
1338	7.472	44.39	A	0.9691
1336	7.485	220.1	A	0.9691
1334	7.495	27.05	A	0.9691
1327	7.536	110.6	A	0.9691
1325	7.544	131.2	A	0.9691
1321	7.571	303	A	0.9691
1319	7.584	71.65	A	0.9691
1309	7.64	198.3	A	0.9691
1307	7.653	264.3	A	0.9691
1300	7.691	17.73	A	0.9691
1291	7.747	191.4	A	0.9691
1280	7.812	28.47	A	0.9691
1275	7.845	44.11	A	0.9691
1269	7.883	846.4	A	0.9691
1263	7.919	111.4	A	0.9691
1259	7.942	4.355	A	0.9691
1257	7.954	137.3	A	0.9691
1255	7.966	277.3	A	0.9691
1246	8.025	12.59	A	0.9691
1243	8.043	177	A	0.9691
1241	8.061	45.04	A	0.9691
1234	8.101	2364	A	0.9691
1230	8.131	39.12	A	0.9691
1214	8.237	269.7	A	0.9691
1208	8.279	691.7	A	0.9691
1198	8.344	331.8	A	0.9691
1180	8.474	15.13	A	0.9691
1175	8.507	14.1	A	0.9691
1173	8.526	155.5	A	0.9691
1171	8.539	35.95	A	0.9691
1162	8.609	19.36	A	0.9691
1160	8.624	0.6404	A	0.9691
1153	8.67	4.452	A	0.9691
1148	8.707	1.204	A	0.9691
1124	8.898	102.6	A	0.9691
1122	8.912	121.9	A	0.9691
1120	8.928	208.6	A	0.9691
1110	9.007	199.6	A	0.9691
1104	9.057	8.213	A	0.9691
1096	9.128	13.93	A	0.9691
1078	9.277	0.392	A	0.9794
1074	9.311	137.6	A	0.9794
1068	9.363	18.56	A	0.9794
1065	9.389	0.2077	A	0.9794
1060	9.432	154.8	A	0.9794
1051	9.519	17.45	A	0.9794
1048	9.539	192.4	A	0.9794
1023	9.772	13.86	A	0.9794
1002	9.982	1.733	A	0.9794
999	10.01	5.413	A	0.9794
992.9	10.07	0.3926	A	0.9794
989.8	10.1	1.515	A	0.9794
976.6	10.24	0.0593	A	0.9794
976.4	10.24	0.0311	A	0.9794
972.8	10.28	0.002	A	0.9794
962.2	10.39	0.0969	A	0.9794
953.5	10.49	0.0336	A	0.9794
941.2	10.63	0.0024	A	0.9794
936.8	10.67	2.875	A	0.9794
936.4	10.68	0.3551	A	0.9794
934.2	10.7	0.2503	A	0.9794
925.2	10.81	0.0104	A	0.9794
915.9	10.92	0.9125	A	0.9794
911.9	10.97	0.0518	A	0.9794
907.8	11.02	0.0115	A	0.9794
892.2	11.21	6.157	A	0.9794
890.6	11.23	35.43	A	0.9794
877.7	11.39	0.4966	A	0.9794
867	11.53	5.65	A	0.9794
855.7	11.69	80.29	A	0.9794
852	11.74	0.108	A	0.9794
851.4	11.75	0.0408	A	0.9794
849.7	11.77	0.0292	A	0.9794
840	11.9	31	A	0.9794
835	11.98	0.8847	A	0.9794
830.9	12.04	12.07	A	0.9794
825.8	12.11	48.57	A	0.9794
815.3	12.26	21.25	A	0.9794
810.2	12.34	5.795	A	0.9794
806.9	12.39	3.383	A	0.9794
798.1	12.53	0.2845	A	0.9794
796	12.56	10.95	A	0.9794
787.1	12.7	47.28	A	0.9794
785.4	12.73	1.254	A	0.9794
766.6	13.04	20.04	A	0.9794
761.5	13.13	0.436	A	0.9794
760.5	13.15	43.77	A	0.9794
759.8	13.16	19.76	A	0.9794
757	13.21	89.15	A	0.9794
751.8	13.3	4.177	A	0.9794
747.6	13.38	10.72	A	0.9794
746.8	13.39	23.71	A	0.9794
740.2	13.51	16.03	A	0.9794
735.7	13.59	7.337	A	0.9794
731.3	13.68	0.0485	A	0.9794
725.2	13.79	0.5344	A	0.9794
721.2	13.87	65.79	A	0.9794
714.5	13.99	0.8581	A	0.9794
711.5	14.05	0.3584	A	0.9794
706.4	14.16	1.882	A	0.9794
703	14.22	11.57	A	0.9794
699.1	14.3	7.216	A	0.9794
692.5	14.44	0.9003	A	0.9794
687.2	14.55	24.77	A	0.9794
685.3	14.59	1.081	A	0.9794
670.7	14.91	4.015	A	0.9794
658.1	15.19	16.06	A	0.9794
649.5	15.4	0.4724	A	0.9794
641.1	15.6	8.759	A	0.9794
636.9	15.7	0.6652	A	0.9794
627.8	15.93	3.154	A	0.9794
625.2	16	69.27	A	0.9794
621.6	16.09	62.37	A	0.9794
613.4	16.3	0.6687	A	0.9794
610.6	16.38	5.515	A	0.9794
609.9	16.4	0.1348	A	0.9794
606.2	16.5	2.928	A	0.9794
594.7	16.81	0.0945	A	0.9794
592.2	16.89	2.387	A	0.9794
591.5	16.91	0.3761	A	0.9794
578.6	17.28	0.4623	A	0.9794
573.7	17.43	17.04	A	0.9794
553.1	18.08	0.7535	A	0.9794
550.5	18.17	0.2091	A	0.9794
541.9	18.45	2.284	A	0.9794
538.3	18.58	9.151	A	0.9794
521.8	19.17	0.1837	A	0.9794
517.5	19.32	0.1321	A	0.9794
515.9	19.38	0.5052	A	0.9794
497.6	20.1	2.222	A	0.9794
488.1	20.49	1.231	A	0.9794
482.7	20.72	1.221	A	0.9794
482.1	20.74	3.314	A	0.9794
473.8	21.11	0.3144	A	0.9794
471.3	21.22	3.383	A	0.9794
469.6	21.29	0.377	A	0.9794
463.2	21.59	0.1085	A	0.9794
461.7	21.66	0.1962	A	0.9794
460.7	21.7	0.2324	A	0.9794
455.6	21.95	1.647	A	0.9794
438	22.83	4.346	A	0.9794
435.5	22.96	21.12	A	0.9794
425.8	23.48	3.907	A	0.9794
415.4	24.07	18.04	A	0.9794
413.4	24.19	4.416	A	0.9794
409.7	24.41	3.75	A	0.9794
400	25	1.379	A	0.9794
350.9	28.5	6.005	A	0.9794
335.8	29.78	12.77	A	0.9794
327.5	30.54	1.137	A	0.9794
318.4	31.41	0.0111	A	0.9794
309.9	32.27	1.338	A	0.9794
308.4	32.42	0.056	A	0.9794
306.4	32.64	11.74	A	0.9794
302.8	33.02	32.48	A	0.9794
302	33.11	37.5	A	0.9794
295.3	33.86	0.1381	A	0.9794
288.5	34.66	2.891	A	0.9794
285	35.08	5.099	A	0.9794
283.8	35.23	0.8181	A	0.9794
271.3	36.87	0.3987	A	0.9794
233.6	42.81	5.947	A	0.9794
222.7	44.89	0.1317	A	0.9794
193.1	51.77	0.0709	A	0.9794
188.9	52.92	0.73	A	0.9794
152.2	65.72	0.8842	A	0.9794
148.9	67.18	0.4996	A	0.9794
141	70.92	2.232	A	0.9794
127.8	78.22	0.1065	A	0.9794
121.9	82.05	1.236	A	0.9794
116.3	85.96	1.948	A	0.9794
107.9	92.69	0.7212	A	0.9794
104.9	95.34	1.677	A	0.9794
80.58	124.1	0.8262	A	0.9794
69.59	143.7	0.0554	A	0.9794
68.73	145.5	0.0055	A	0.9794
63.19	158.3	0.05	A	0.9794
46.99	212.8	0.0201	A	0.9794
29.35	340.8	0.0047	A	0.9794
27.46	364.2	0.0854	A	0.9794
23.72	421.5	0.0087	A	0.9794
18.11	552.1	0.0492	A	0.9794
7.52	1330	0.0327	A	0.9794
5.127	1950	0.0225	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