NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3153	3.172	6.345	A	0.9597
3151	3.174	15.02	A	0.9597
3129	3.195	41.38	A	0.9597
3125	3.2	24.52	A	0.9597
3124	3.201	33.63	A	0.9597
3119	3.206	10.79	A	0.9597
3119	3.206	57.18	A	0.9597
3118	3.207	10.23	A	0.9597
3107	3.219	0.6194	A	0.9597
3107	3.219	3.328	A	0.9597
3103	3.223	3.17	A	0.9597
3101	3.224	6.159	A	0.9597
3101	3.225	2.719	A	0.9597
3099	3.226	12.37	A	0.9597
3099	3.227	9.221	A	0.9597
3097	3.229	7.322	A	0.9597
3096	3.23	17.12	A	0.9597
3095	3.231	0.4077	A	0.9597
3086	3.241	14.53	A	0.9597
3085	3.241	26.23	A	0.9597
3083	3.243	22.6	A	0.9597
3080	3.247	15.22	A	0.9597
3076	3.251	6.958	A	0.9597
3073	3.254	0.7063	A	0.9597
3073	3.254	0.3668	A	0.9597
3071	3.256	0.3593	A	0.9597
1614	6.197	0.4642	A	0.9691
1612	6.202	12.25	A	0.9691
1612	6.204	3.495	A	0.9691
1603	6.238	121.8	A	0.9691
1601	6.245	219.7	A	0.9691
1594	6.274	406.1	A	0.9691
1592	6.283	25.08	A	0.9691
1586	6.303	218.4	A	0.9691
1582	6.32	80.92	A	0.9691
1575	6.35	79.01	A	0.9691
1574	6.355	73.26	A	0.9691
1571	6.367	993.3	A	0.9691
1569	6.374	259.3	A	0.9691
1548	6.461	15.15	A	0.9691
1544	6.478	10.69	A	0.9691
1539	6.498	65.49	A	0.9691
1536	6.512	151.4	A	0.9691
1527	6.547	157.9	A	0.9691
1524	6.563	23.77	A	0.9691
1513	6.609	140.1	A	0.9691
1506	6.64	12.53	A	0.9691
1494	6.693	1.786	A	0.9691
1488	6.721	4.389	A	0.9691
1485	6.734	16.93	A	0.9691
1479	6.762	26.37	A	0.9691
1478	6.768	39.44	A	0.9691
1468	6.814	0.0798	A	0.9691
1459	6.855	12.24	A	0.9691
1456	6.868	19.91	A	0.9691
1450	6.895	12.51	A	0.9691
1450	6.898	15.56	A	0.9691
1441	6.938	30.88	A	0.9691
1428	7.004	3.786	A	0.9691
1415	7.065	14.74	A	0.9691
1412	7.08	6.697	A	0.9691
1404	7.122	16.46	A	0.9691
1392	7.182	13.39	A	0.9691
1387	7.209	5.302	A	0.9691
1380	7.244	4.824	A	0.9691
1377	7.264	17.28	A	0.9691
1372	7.286	171	A	0.9691
1367	7.317	41.38	A	0.9691
1358	7.365	48.2	A	0.9691
1355	7.381	46.12	A	0.9691
1354	7.383	64.99	A	0.9691
1343	7.447	44.29	A	0.9691
1339	7.467	30.33	A	0.9691
1337	7.477	8.754	A	0.9691
1337	7.48	77.02	A	0.9691
1334	7.494	122.4	A	0.9691
1329	7.525	237.6	A	0.9691
1321	7.569	71.04	A	0.9691
1318	7.585	8.954	A	0.9691
1316	7.597	189.9	A	0.9691
1306	7.657	30.42	A	0.9691
1300	7.69	5.602	A	0.9691
1294	7.729	47.23	A	0.9691
1281	7.806	212.6	A	0.9691
1275	7.842	10.62	A	0.9691
1266	7.902	30.37	A	0.9691
1263	7.919	158.1	A	0.9691
1258	7.947	194.5	A	0.9691
1256	7.964	8.153	A	0.9691
1253	7.978	140.4	A	0.9691
1245	8.029	113.6	A	0.9691
1242	8.053	50.04	A	0.9691
1238	8.078	649	A	0.9691
1235	8.095	593.4	A	0.9691
1222	8.18	72.15	A	0.9691
1212	8.248	50.33	A	0.9691
1205	8.296	24.07	A	0.9691
1193	8.383	28.13	A	0.9691
1182	8.459	41.02	A	0.9691
1176	8.507	7.483	A	0.9691
1175	8.513	4.095	A	0.9691
1169	8.552	13.85	A	0.9691
1167	8.568	13.04	A	0.9691
1150	8.694	41.76	A	0.9691
1143	8.75	43.96	A	0.9691
1133	8.826	3.277	A	0.9691
1125	8.887	63.46	A	0.9691
1115	8.966	12.68	A	0.9691
1108	9.023	21.81	A	0.9691
1092	9.158	6.665	A	0.9691
1087	9.203	1.658	A	0.9691
1082	9.243	0.1842	A	0.9691
1073	9.319	2.816	A	0.9794
1070	9.344	3.738	A	0.9794
1067	9.373	6.914	A	0.9794
1062	9.415	19.71	A	0.9794
1054	9.487	6.387	A	0.9794
1044	9.582	2.219	A	0.9794
1032	9.686	1.456	A	0.9794
1002	9.983	4.627	A	0.9794
1001	9.99	0.4072	A	0.9794
988.7	10.11	1.079	A	0.9794
976.9	10.24	0.0246	A	0.9794
976.3	10.24	0.0246	A	0.9794
973.7	10.27	0.0195	A	0.9794
960.6	10.41	0.0307	A	0.9794
956.3	10.46	0.1991	A	0.9794
943.6	10.6	4.767	A	0.9794
942.2	10.61	0.1228	A	0.9794
936.7	10.68	0.2571	A	0.9794
929.9	10.75	0.4934	A	0.9794
926.4	10.79	0.1131	A	0.9794
917.5	10.9	2.639	A	0.9794
916.4	10.91	0.1391	A	0.9794
911.5	10.97	0.2256	A	0.9794
898.2	11.13	4.955	A	0.9794
884.7	11.3	0.216	A	0.9794
884.4	11.31	0.0824	A	0.9794
875.8	11.42	7.691	A	0.9794
862.8	11.59	3.888	A	0.9794
857.1	11.67	1.426	A	0.9794
852.5	11.73	0.037	A	0.9794
850	11.76	0.2064	A	0.9794
833.5	12	9.902	A	0.9794
825.8	12.11	23.61	A	0.9794
823.3	12.15	7.458	A	0.9794
812.2	12.31	13.77	A	0.9794
805.1	12.42	14.6	A	0.9794
803.5	12.45	3.04	A	0.9794
799.2	12.51	31.72	A	0.9794
798.3	12.53	2.61	A	0.9794
794.7	12.58	34.89	A	0.9794
794.2	12.59	37.23	A	0.9794
785.8	12.73	5.49	A	0.9794
767.8	13.02	0.6357	A	0.9794
758.9	13.18	49.33	A	0.9794
757.5	13.2	18.74	A	0.9794
755.9	13.23	60.28	A	0.9794
750.5	13.32	5.358	A	0.9794
748.4	13.36	28.69	A	0.9794
744.9	13.42	14.27	A	0.9794
738.2	13.55	2.368	A	0.9794
726.8	13.76	0.3707	A	0.9794
726.1	13.77	1.354	A	0.9794
723.9	13.81	10.56	A	0.9794
713.8	14.01	0.5706	A	0.9794
709.4	14.1	0.4464	A	0.9794
706.1	14.16	2.834	A	0.9794
705.2	14.18	13.44	A	0.9794
687.5	14.54	1.013	A	0.9794
685.2	14.59	5.709	A	0.9794
684.5	14.61	16.35	A	0.9794
679.7	14.71	0.3203	A	0.9794
664.3	15.05	3.473	A	0.9794
662.8	15.09	0.612	A	0.9794
654.5	15.28	13.6	A	0.9794
650.1	15.38	1.822	A	0.9794
642.9	15.55	0.1091	A	0.9794
635.4	15.74	64.28	A	0.9794
629	15.9	0.5427	A	0.9794
625.1	16	0.0193	A	0.9794
621.6	16.09	19.75	A	0.9794
614.4	16.28	0.9377	A	0.9794
611.9	16.34	0.0307	A	0.9794
610.5	16.38	2.918	A	0.9794
605.5	16.52	0.6871	A	0.9794
600.9	16.64	3.454	A	0.9794
594.9	16.81	1.679	A	0.9794
586.4	17.05	2.954	A	0.9794
575.5	17.38	0.3114	A	0.9794
567.9	17.61	0.2144	A	0.9794
559.3	17.88	0.6997	A	0.9794
557.4	17.94	2.582	A	0.9794
553.9	18.06	3.125	A	0.9794
546.1	18.31	1.254	A	0.9794
543.5	18.4	0.1492	A	0.9794
537	18.62	0.0568	A	0.9794
527.2	18.97	0.792	A	0.9794
526.2	19	0.0565	A	0.9794
510.7	19.58	2.984	A	0.9794
492.3	20.31	1.178	A	0.9794
484.6	20.63	0.2944	A	0.9794
479.7	20.85	0.6581	A	0.9794
477.2	20.96	0.4564	A	0.9794
474.6	21.07	0.367	A	0.9794
466.5	21.43	0.8364	A	0.9794
465.4	21.49	4.097	A	0.9794
453.5	22.05	3.308	A	0.9794
448.9	22.28	4.829	A	0.9794
440.9	22.68	0.5633	A	0.9794
435.8	22.94	0.56	A	0.9794
433.8	23.05	0.3007	A	0.9794
415.3	24.08	0.872	A	0.9794
398.3	25.1	7.138	A	0.9794
394.1	25.38	0.5058	A	0.9794
371.3	26.93	7.241	A	0.9794
369.5	27.06	0.0534	A	0.9794
362.2	27.61	10.47	A	0.9794
354.6	28.2	0.0988	A	0.9794
328.7	30.42	0.6906	A	0.9794
323.1	30.95	8.294	A	0.9794
320.8	31.17	1.246	A	0.9794
312.4	32.01	0.2435	A	0.9794
302.3	33.07	0.1055	A	0.9794
297.1	33.66	0.8146	A	0.9794
291.4	34.31	0.0522	A	0.9794
281	35.58	0.0122	A	0.9794
268.2	37.29	0.1328	A	0.9794
267.8	37.34	1.234	A	0.9794
246.9	40.51	4.793	A	0.9794
239.7	41.72	1.496	A	0.9794
219	45.66	0.2383	A	0.9794
189.2	52.85	0.4803	A	0.9794
176.6	56.64	0.1627	A	0.9794
174.1	57.45	1.436	A	0.9794
160.4	62.34	0.4869	A	0.9794
147	68.04	0.4516	A	0.9794
139.3	71.76	0.2865	A	0.9794
131.7	75.92	0.0986	A	0.9794
124	80.64	2.23	A	0.9794
117.2	85.29	0.521	A	0.9794
88.25	113.3	0.7241	A	0.9794
84.35	118.5	0.4417	A	0.9794
75.1	133.2	0.4569	A	0.9794
68.1	146.8	0.0207	A	0.9794
66.25	150.9	0.1348	A	0.9794
48	208.3	0.4682	A	0.9794
41.72	239.7	0.0222	A	0.9794
23.64	423	0.0376	A	0.9794
18.51	540.1	0.1131	A	0.9794
10.93	914.7	0.0233	A	0.9794
8.067	1240	0.0032	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