NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3161	3.163	8.677	A	0.9597
3156	3.168	8.114	A	0.9597
3151	3.174	13.09	A	0.9597
3140	3.185	3.169	A	0.9597
3128	3.197	40.99	A	0.9597
3127	3.198	20.42	A	0.9597
3126	3.199	7.797	A	0.9597
3124	3.201	0.1004	A	0.9597
3121	3.204	1.253	A	0.9597
3113	3.212	0.0413	A	0.9597
3111	3.214	11.23	A	0.9597
3109	3.216	3.508	A	0.9597
3109	3.217	1.436	A	0.9597
3107	3.219	5.628	A	0.9597
3107	3.219	12.21	A	0.9597
3101	3.224	8.287	A	0.9597
3100	3.226	16.2	A	0.9597
3095	3.231	2.724	A	0.9597
3095	3.231	3.433	A	0.9597
3092	3.234	2.201	A	0.9597
3091	3.235	1.109	A	0.9597
3091	3.235	3.08	A	0.9597
3088	3.239	1.024	A	0.9597
3085	3.242	0.0306	A	0.9597
3082	3.244	0.1616	A	0.9597
3081	3.245	0.072	A	0.9597
1611	6.208	17.36	A	0.9691
1604	6.235	255.6	A	0.9691
1600	6.251	247.3	A	0.9691
1598	6.256	13.82	A	0.9691
1590	6.288	1150	A	0.9691
1589	6.292	366.4	A	0.9691
1585	6.308	647.7	A	0.9691
1578	6.335	61.1	A	0.9691
1569	6.372	40.2	A	0.9691
1568	6.377	425.9	A	0.9691
1560	6.408	365.6	A	0.9691
1557	6.422	13.74	A	0.9691
1543	6.481	139.1	A	0.9691
1533	6.522	191	A	0.9691
1525	6.555	84.85	A	0.9691
1520	6.578	4.759	A	0.9691
1505	6.643	0.9892	A	0.9691
1504	6.651	81.22	A	0.9691
1494	6.694	219.7	A	0.9691
1490	6.713	34.69	A	0.9691
1478	6.764	30.02	A	0.9691
1477	6.768	26.39	A	0.9691
1469	6.806	19.99	A	0.9691
1468	6.812	112.9	A	0.9691
1456	6.867	149.5	A	0.9691
1454	6.88	375.7	A	0.9691
1446	6.916	31.45	A	0.9691
1444	6.926	78.81	A	0.9691
1441	6.941	176.8	A	0.9691
1432	6.986	106.1	A	0.9691
1419	7.046	189.2	A	0.9691
1416	7.06	30.74	A	0.9691
1411	7.085	96.06	A	0.9691
1394	7.175	173.6	A	0.9691
1383	7.232	34.14	A	0.9691
1372	7.289	246.5	A	0.9691
1368	7.308	2.654	A	0.9691
1364	7.331	450.5	A	0.9691
1361	7.345	183.7	A	0.9691
1356	7.377	31.71	A	0.9691
1349	7.414	90.78	A	0.9691
1339	7.468	153	A	0.9691
1335	7.493	126.6	A	0.9691
1334	7.496	320.7	A	0.9691
1331	7.513	13.39	A	0.9691
1326	7.541	30.06	A	0.9691
1325	7.548	31.49	A	0.9691
1311	7.626	568.7	A	0.9691
1303	7.672	1429	A	0.9691
1301	7.686	54.92	A	0.9691
1298	7.701	522.9	A	0.9691
1293	7.733	67.19	A	0.9691
1275	7.84	34.92	A	0.9691
1268	7.883	28.19	A	0.9691
1264	7.912	5.588	A	0.9691
1260	7.938	42.08	A	0.9691
1253	7.981	1179	A	0.9691
1249	8.007	108.2	A	0.9691
1247	8.022	98.22	A	0.9691
1236	8.092	79.07	A	0.9691
1231	8.125	105.9	A	0.9691
1220	8.198	7.013	A	0.9691
1212	8.249	33.75	A	0.9691
1197	8.356	78.05	A	0.9691
1184	8.448	50.82	A	0.9691
1182	8.457	46.18	A	0.9691
1180	8.474	82.03	A	0.9691
1174	8.515	194.8	A	0.9691
1170	8.546	83.58	A	0.9691
1166	8.579	307.6	A	0.9691
1144	8.738	130.4	A	0.9691
1134	8.82	3.582	A	0.9691
1115	8.973	23.95	A	0.9691
1113	8.989	128.2	A	0.9691
1106	9.045	2.128	A	0.9691
1104	9.055	13.46	A	0.9691
1103	9.067	5.535	A	0.9691
1088	9.191	4.489	A	0.9794
1081	9.253	2.328	A	0.9794
1076	9.293	34.53	A	0.9794
1075	9.303	29.01	A	0.9794
1069	9.354	9.276	A	0.9794
1057	9.457	18.02	A	0.9794
1039	9.629	13.64	A	0.9794
1027	9.74	14.73	A	0.9794
995.5	10.05	58.04	A	0.9794
995	10.05	4.098	A	0.9794
992.3	10.08	0.5855	A	0.9794
991.2	10.09	96.17	A	0.9794
989	10.11	0.5531	A	0.9794
986.6	10.14	13.57	A	0.9794
984.8	10.15	0.2054	A	0.9794
984.3	10.16	0.048	A	0.9794
978.6	10.22	0.2752	A	0.9794
976.7	10.24	0.129	A	0.9794
946.1	10.57	0.7002	A	0.9794
944.1	10.59	0.0506	A	0.9794
939.2	10.65	0.369	A	0.9794
934.7	10.7	0.0156	A	0.9794
927.2	10.79	37.26	A	0.9794
916.3	10.91	0.0887	A	0.9794
911.8	10.97	0.3253	A	0.9794
895.2	11.17	0.289	A	0.9794
881.9	11.34	5.104	A	0.9794
862.8	11.59	1.128	A	0.9794
861.4	11.61	1.178	A	0.9794
860.9	11.62	1.255	A	0.9794
856	11.68	66.02	A	0.9794
841.1	11.89	6.433	A	0.9794
839.8	11.91	31.92	A	0.9794
833.1	12	25.16	A	0.9794
832.5	12.01	32.65	A	0.9794
831.7	12.02	145.2	A	0.9794
807.6	12.38	11.32	A	0.9794
800.5	12.49	12.27	A	0.9794
799.3	12.51	4.787	A	0.9794
797.3	12.54	12.54	A	0.9794
787.7	12.7	68.17	A	0.9794
773.6	12.93	0.6497	A	0.9794
767.2	13.03	36.38	A	0.9794
762.7	13.11	4.969	A	0.9794
759.8	13.16	59.47	A	0.9794
751.8	13.3	33.15	A	0.9794
747.2	13.38	59.55	A	0.9794
744	13.44	8.692	A	0.9794
727.6	13.74	8.024	A	0.9794
726.7	13.76	1.668	A	0.9794
722.5	13.84	0.613	A	0.9794
711.4	14.06	1.222	A	0.9794
710.8	14.07	29.97	A	0.9794
704.9	14.19	14.35	A	0.9794
703	14.22	7.643	A	0.9794
699.9	14.29	88.31	A	0.9794
692.7	14.44	46.65	A	0.9794
692.2	14.45	17.94	A	0.9794
682.5	14.65	0.361	A	0.9794
677.3	14.76	0.8779	A	0.9794
666.8	15	41.65	A	0.9794
660.4	15.14	0.0959	A	0.9794
656.3	15.24	11.18	A	0.9794
641.5	15.59	8.59	A	0.9794
635.4	15.74	0.0168	A	0.9794
620.2	16.12	8.14	A	0.9794
615.1	16.26	6.701	A	0.9794
613.6	16.3	1.382	A	0.9794
610.7	16.37	29.5	A	0.9794
610	16.39	11.25	A	0.9794
600.9	16.64	4.983	A	0.9794
593.4	16.85	3.398	A	0.9794
580.2	17.24	17.73	A	0.9794
577.1	17.33	0.3069	A	0.9794
550.3	18.17	4.307	A	0.9794
542.9	18.42	1.573	A	0.9794
542	18.45	2.49	A	0.9794
538.2	18.58	0.5245	A	0.9794
532	18.8	0.7283	A	0.9794
527.7	18.95	0.4001	A	0.9794
524.7	19.06	0.7533	A	0.9794
514.2	19.45	0.0113	A	0.9794
511.7	19.54	8.858	A	0.9794
495.3	20.19	0.6463	A	0.9794
489.3	20.44	0.0382	A	0.9794
468.8	21.33	0.37	A	0.9794
463.5	21.58	0.4862	A	0.9794
458.1	21.83	12.59	A	0.9794
438.1	22.82	1.454	A	0.9794
437.9	22.84	0.3217	A	0.9794
433.9	23.05	16.79	A	0.9794
426.3	23.46	2.273	A	0.9794
424.5	23.56	4.126	A	0.9794
423.6	23.61	4.118	A	0.9794
403.9	24.76	3.176	A	0.9794
400.7	24.96	5.415	A	0.9794
394.4	25.36	4.453	A	0.9794
386.6	25.87	1.071	A	0.9794
361.6	27.66	1.253	A	0.9794
341.6	29.27	10.81	A	0.9794
332.2	30.1	6.21	A	0.9794
327.3	30.56	35.47	A	0.9794
318.9	31.36	13.34	A	0.9794
312.5	32	0.2379	A	0.9794
289.8	34.51	1.262	A	0.9794
285.1	35.08	5.84	A	0.9794
271.3	36.85	1.592	A	0.9794
268.9	37.19	8.703	A	0.9794
255.9	39.07	1.412	A	0.9794
247.3	40.43	13.14	A	0.9794
230.6	43.37	4.16	A	0.9794
211	47.39	6.244	A	0.9794
192.7	51.9	0.8695	A	0.9794
168.7	59.29	0.3337	A	0.9794
156	64.1	0.7476	A	0.9794
145.2	68.88	1.098	A	0.9794
135.6	73.76	0.8449	A	0.9794
127.4	78.49	2.26	A	0.9794
122.3	81.75	0.8354	A	0.9794
120.5	83.01	0.8599	A	0.9794
109.9	90.98	0.6592	A	0.9794
77.39	129.2	3.397	A	0.9794
71.48	139.9	0.3667	A	0.9794
66.54	150.3	0.0039	A	0.9794
62.91	159	0.2173	A	0.9794
52.49	190.5	0.7354	A	0.9794
37.63	265.7	0.025	A	0.9794
26.75	373.8	0.1695	A	0.9794
14.73	678.8	0.0233	A	0.9794
8.734	1145	0.0465	A	0.9794
5.581	1792	0.0629	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