NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3139	3.186	20.19	A	0.9595
3125	3.2	43.48	A	0.9595
3117	3.208	1.323	A	0.9595
3106	3.22	120.5	A	0.9595
3102	3.223	152	A	0.9595
3099	3.226	138.9	A	0.9595
3097	3.229	33.21	A	0.9595
3094	3.233	31.96	A	0.9595
3093	3.233	7.57	A	0.9595
3092	3.234	16.33	A	0.9595
3087	3.239	6.798	A	0.9595
3085	3.241	12.8	A	0.9595
3082	3.244	25.27	A	0.9595
3080	3.247	4.367	A	0.9595
3079	3.247	2.739	A	0.9595
3068	3.26	8.405	A	0.9595
3065	3.263	8.276	A	0.9595
3063	3.264	87.66	A	0.9595
3060	3.268	72.87	A	0.9595
3058	3.271	60.85	A	0.9595
3056	3.272	93.72	A	0.9595
3045	3.284	1.526	A	0.9595
3042	3.287	14.59	A	0.9595
3039	3.291	24.53	A	0.9595
3038	3.292	18.74	A	0.9595
3036	3.294	73.75	A	0.9595
1585	6.308	8.006	A	0.9523
1582	6.32	0.0645	A	0.9523
1578	6.337	13.18	A	0.9523
1576	6.343	155	A	0.9523
1569	6.375	325.4	A	0.9523
1560	6.412	358	A	0.9523
1558	6.42	26.62	A	0.9523
1548	6.459	279.7	A	0.9523
1546	6.469	55.6	A	0.9523
1541	6.49	471.7	A	0.9523
1536	6.511	77.36	A	0.9523
1527	6.547	11.64	A	0.9523
1522	6.572	122.9	A	0.9523
1515	6.601	38.95	A	0.9523
1506	6.64	312.7	A	0.9523
1497	6.678	110.2	A	0.9523
1492	6.701	132.3	A	0.9523
1488	6.719	12.32	A	0.9523
1483	6.745	19.21	A	0.9523
1469	6.807	22.65	A	0.9523
1463	6.834	104.8	A	0.9523
1457	6.862	19.24	A	0.9523
1455	6.873	99.92	A	0.9523
1448	6.908	1.923	A	0.9523
1442	6.934	22.63	A	0.9523
1439	6.947	104.3	A	0.9523
1434	6.975	175	A	0.9523
1429	6.999	239.4	A	0.9523
1425	7.02	6.142	A	0.9523
1414	7.072	281	A	0.9523
1413	7.079	147.6	A	0.9523
1395	7.17	0.3304	A	0.9523
1383	7.232	71.97	A	0.9523
1367	7.316	3.613	A	0.9523
1362	7.344	183.3	A	0.9523
1354	7.383	48.13	A	0.9523
1347	7.426	25.25	A	0.9523
1335	7.49	40.99	A	0.9523
1334	7.497	59	A	0.9523
1331	7.511	133.4	A	0.9523
1321	7.57	286.5	A	0.9523
1316	7.597	91.07	A	0.9523
1314	7.612	13.13	A	0.9523
1312	7.621	16.09	A	0.9523
1309	7.639	1.879	A	0.9523
1306	7.657	25.2	A	0.9523
1297	7.711	32.33	A	0.9523
1292	7.738	1116	A	0.9523
1292	7.742	607.1	A	0.9523
1282	7.801	624.8	A	0.9523
1272	7.86	16.77	A	0.9523
1266	7.898	41.86	A	0.9523
1262	7.925	118.1	A	0.9523
1257	7.954	89.47	A	0.9523
1254	7.976	46.1	A	0.9523
1246	8.026	154.6	A	0.9523
1241	8.058	102.9	A	0.9523
1236	8.089	35.91	A	0.9523
1222	8.184	362.6	A	0.9523
1220	8.2	854.8	A	0.9523
1213	8.245	86.54	A	0.9523
1203	8.31	526.7	A	0.9523
1193	8.38	36.64	A	0.9523
1190	8.405	110.2	A	0.9523
1181	8.468	10.88	A	0.9523
1177	8.499	58.34	A	0.9523
1175	8.512	3.673	A	0.9523
1171	8.537	18.44	A	0.9523
1161	8.612	44.61	A	0.9523
1152	8.681	219.8	A	0.9523
1145	8.735	743.9	A	0.9523
1123	8.902	59.53	A	0.9523
1113	8.988	81.7	A	0.9523
1108	9.025	11.97	A	0.9523
1103	9.065	31.37	A	0.9523
1095	9.133	19.66	A	0.9523
1083	9.232	7.687	A	0.9523
1077	9.286	2.795	A	0.9523
1060	9.436	17.24	A	0.9563
1053	9.498	10.78	A	0.9563
1051	9.515	13.97	A	0.9563
1048	9.54	37.05	A	0.9563
1043	9.589	81.34	A	0.9563
1036	9.649	120.9	A	0.9563
1023	9.775	22.01	A	0.9563
1007	9.934	4.048	A	0.9563
991.9	10.08	146.3	A	0.9563
987.4	10.13	12.35	A	0.9563
983.5	10.17	13.93	A	0.9563
966.2	10.35	0.0462	A	0.9563
960.4	10.41	0.0353	A	0.9563
957.9	10.44	0.0023	A	0.9563
956.7	10.45	0.0004	A	0.9563
940.8	10.63	0.3526	A	0.9563
926	10.8	3.423	A	0.9563
925.9	10.8	0.0892	A	0.9563
923.8	10.82	3.078	A	0.9563
918.7	10.88	1.929	A	0.9563
912.1	10.96	0.0402	A	0.9563
910.5	10.98	0.8889	A	0.9563
898.8	11.13	0.0823	A	0.9563
884.6	11.3	31.45	A	0.9563
872.1	11.47	56.39	A	0.9563
858.8	11.64	0.3892	A	0.9563
853.6	11.72	23.23	A	0.9563
851.4	11.75	0.1992	A	0.9563
848.4	11.79	13.92	A	0.9563
843.2	11.86	0.3456	A	0.9563
839.1	11.92	0.3546	A	0.9563
835	11.98	12.01	A	0.9563
822.5	12.16	2.908	A	0.9563
816.5	12.25	10.95	A	0.9563
815.5	12.26	2.039	A	0.9563
797	12.55	1.062	A	0.9563
794.5	12.59	0.7916	A	0.9563
782.4	12.78	3.098	A	0.9563
775.6	12.89	48.25	A	0.9563
773.9	12.92	22.02	A	0.9563
771.9	12.96	0.0447	A	0.9563
762.5	13.12	0.903	A	0.9563
762.4	13.12	1.287	A	0.9563
754.1	13.26	16.28	A	0.9563
750.9	13.32	31.8	A	0.9563
745.9	13.41	25.88	A	0.9563
744.2	13.44	133.1	A	0.9563
739.9	13.52	0.5738	A	0.9563
737.3	13.56	1.812	A	0.9563
730.2	13.69	38.72	A	0.9563
725.4	13.79	5.959	A	0.9563
721.8	13.85	0.8219	A	0.9563
716.2	13.96	0.1537	A	0.9563
711.8	14.05	18.94	A	0.9563
709.6	14.09	20.17	A	0.9563
699.9	14.29	4.119	A	0.9563
693.3	14.42	3.066	A	0.9563
689.3	14.51	0.0846	A	0.9563
675.2	14.81	10.83	A	0.9563
662.9	15.09	0.8989	A	0.9563
660.4	15.14	3.673	A	0.9563
647.4	15.45	3.133	A	0.9563
643.8	15.53	14.72	A	0.9563
634.5	15.76	8.114	A	0.9563
629.9	15.88	5.711	A	0.9563
626	15.97	0.0669	A	0.9563
625.2	15.99	3.101	A	0.9563
618.6	16.17	25.47	A	0.9563
614.6	16.27	2.907	A	0.9563
613.5	16.3	0.0167	A	0.9563
584.4	17.11	0.233	A	0.9563
581.9	17.19	8.707	A	0.9563
574.9	17.39	0.2477	A	0.9563
572.3	17.47	7.467	A	0.9563
558	17.92	4.325	A	0.9563
557	17.95	0.0559	A	0.9563
549.9	18.19	0.377	A	0.9563
539.5	18.54	1.201	A	0.9563
529.6	18.88	0.792	A	0.9563
520.1	19.23	0.0007	A	0.9563
519.1	19.26	5.432	A	0.9563
508.4	19.67	1.326	A	0.9563
488.1	20.49	3.842	A	0.9563
487.6	20.51	0.3104	A	0.9563
483.1	20.7	0.219	A	0.9563
467	21.41	0.102	A	0.9563
458.3	21.82	0.2561	A	0.9563
456.3	21.91	1.555	A	0.9563
452.8	22.08	14.67	A	0.9563
444.8	22.48	0.9711	A	0.9563
438.4	22.81	6.002	A	0.9563
430	23.26	20.14	A	0.9563
429.2	23.3	0.4006	A	0.9563
426.7	23.43	8.149	A	0.9563
403	24.81	0.0918	A	0.9563
401.5	24.91	19.85	A	0.9563
379.1	26.38	0.5532	A	0.9563
363.8	27.49	1.434	A	0.9563
338.7	29.52	0.7731	A	0.9563
321.4	31.12	0.2323	A	0.9563
310.3	32.23	2.333	A	0.9563
309.5	32.31	0.0941	A	0.9563
293.4	34.08	21.1	A	0.9563
292.1	34.24	0.0428	A	0.9563
286.9	34.86	0.0273	A	0.9563
283	35.34	1.091	A	0.9563
274.7	36.4	0.0051	A	0.9563
271.5	36.83	9.034	A	0.9563
250.4	39.94	0.6996	A	0.9563
241.4	41.42	4.689	A	0.9563
202.4	49.41	0.1332	A	0.9563
181.6	55.06	0.3629	A	0.9563
169.7	58.93	0.0064	A	0.9563
153.1	65.33	0.248	A	0.9563
148.1	67.5	0.2586	A	0.9563
146.8	68.13	1.615	A	0.9563
140.1	71.39	0.0527	A	0.9563
124.4	80.42	0.0844	A	0.9563
106.7	93.71	0.5832	A	0.9563
87.74	114	0.0279	A	0.9563
76.05	131.5	0.0044	A	0.9563
68.66	145.7	0.1453	A	0.9563
67.28	148.6	0.0684	A	0.9563
59.49	168.1	0.1544	A	0.9563
51.23	195.2	0.2673	A	0.9563
36.92	270.8	0.0177	A	0.9563
28.12	355.7	0.0273	A	0.9563
23.67	422.5	0.0359	A	0.9563
8.88	1126	0.0005	A	0.9563
2.347	4261	0.0057	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