NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	25.85	A	0.9597
3132	3.193	40.21	B	0.9597
3126	3.199	17.48	A	0.9597
3124	3.201	40.11	A	0.9597
3098	3.228	75.64	B	0.9597
3098	3.228	73.55	A	0.9597
3090	3.236	30.45	B	0.9597
3089	3.237	0.0838	B	0.9597
3089	3.237	2.906	A	0.9597
3087	3.24	7.385	B	0.9597
3084	3.242	15.33	A	0.9597
3084	3.243	19.29	A	0.9597
3083	3.244	71.03	B	0.9597
3080	3.247	16.86	A	0.9597
3078	3.249	4.804	B	0.9597
3077	3.25	3.134	A	0.9597
3058	3.27	3.081	B	0.9597
3058	3.27	72.69	A	0.9597
3058	3.27	22.48	A	0.9597
3058	3.27	199.1	B	0.9597
3043	3.287	113.4	A	0.9597
3042	3.287	15.3	B	0.9597
3042	3.288	0.4049	A	0.9597
3041	3.288	5.831	B	0.9597
3041	3.288	24.46	A	0.9597
3041	3.288	15.3	B	0.9597
1607	6.224	12.37	B	0.9691
1606	6.226	5.769	A	0.9691
1604	6.235	52.66	B	0.9691
1603	6.237	42.12	A	0.9691
1586	6.303	12.62	A	0.9691
1583	6.316	10.55	B	0.9691
1577	6.339	72.41	A	0.9691
1577	6.34	249.8	B	0.9691
1574	6.354	19.57	B	0.9691
1572	6.362	150.3	A	0.9691
1569	6.375	1.204	A	0.9691
1566	6.384	26.82	B	0.9691
1564	6.396	1043	B	0.9691
1559	6.414	238	A	0.9691
1537	6.504	12.7	A	0.9691
1532	6.528	64.59	B	0.9691
1516	6.595	8.613	A	0.9691
1512	6.612	21.95	A	0.9691
1500	6.666	42.61	B	0.9691
1499	6.673	0.2489	A	0.9691
1496	6.685	2.09	B	0.9691
1483	6.742	28.45	B	0.9691
1480	6.756	6.305	A	0.9691
1476	6.775	27.58	B	0.9691
1468	6.813	27.37	A	0.9691
1461	6.845	92.85	B	0.9691
1456	6.869	5.979	A	0.9691
1455	6.873	141	B	0.9691
1441	6.938	26.14	B	0.9691
1441	6.942	58.14	A	0.9691
1428	7.001	91.37	A	0.9691
1421	7.039	61.99	B	0.9691
1416	7.061	186.5	B	0.9691
1414	7.073	27.95	A	0.9691
1393	7.179	0.033	B	0.9691
1392	7.182	40.01	A	0.9691
1388	7.204	25.97	B	0.9691
1387	7.211	1.677	A	0.9691
1379	7.25	48.09	A	0.9691
1370	7.3	61.06	B	0.9691
1363	7.339	19.86	A	0.9691
1351	7.402	6.264	B	0.9691
1349	7.415	13.24	A	0.9691
1339	7.468	17.35	B	0.9691
1337	7.482	5.896	B	0.9691
1332	7.505	147	A	0.9691
1330	7.518	220.1	A	0.9691
1326	7.544	73.64	B	0.9691
1323	7.556	374.3	B	0.9691
1323	7.561	182.7	A	0.9691
1312	7.621	254.6	B	0.9691
1307	7.652	62.85	B	0.9691
1307	7.653	30.83	A	0.9691
1303	7.672	78.37	B	0.9691
1291	7.746	84.8	A	0.9691
1290	7.753	294.8	B	0.9691
1286	7.779	6.805	A	0.9691
1278	7.822	20.43	A	0.9691
1276	7.838	436.7	B	0.9691
1267	7.894	30.12	A	0.9691
1255	7.967	1.3	B	0.9691
1246	8.026	0.6825	A	0.9691
1241	8.059	104	A	0.9691
1233	8.111	487.3	B	0.9691
1230	8.128	215.3	B	0.9691
1222	8.183	694.5	B	0.9691
1221	8.192	0.0012	A	0.9691
1199	8.342	0.0228	A	0.9691
1195	8.367	94.34	B	0.9691
1188	8.416	5.179	B	0.9691
1181	8.469	8.085	A	0.9691
1168	8.565	3.405	A	0.9691
1167	8.566	18.95	B	0.9691
1164	8.594	1.147	A	0.9691
1163	8.597	9.604	B	0.9691
1151	8.691	38.64	B	0.9691
1136	8.805	4.404	A	0.9691
1129	8.86	0.0025	A	0.9691
1124	8.894	31.01	B	0.9691
1114	8.976	8.843	A	0.9691
1105	9.046	6.806	B	0.9691
1102	9.078	1.901	A	0.9691
1093	9.145	53.12	B	0.9691
1081	9.248	12.49	A	0.9691
1080	9.264	197.3	B	0.9794
1072	9.332	12.11	A	0.9794
1070	9.347	10.88	B	0.9794
1068	9.36	160.6	B	0.9794
1064	9.4	5.146	A	0.9794
1051	9.511	40.96	B	0.9794
1051	9.519	0.8518	A	0.9794
1040	9.62	220.5	B	0.9794
1000	10	0.1208	A	0.9794
998.7	10.01	1.839	A	0.9794
985.8	10.14	1.606	A	0.9794
975.4	10.25	567.1	B	0.9794
932.7	10.72	0.0051	B	0.9794
932.4	10.72	0.0024	A	0.9794
931.1	10.74	0.033	B	0.9794
928.4	10.77	0.0023	A	0.9794
919.3	10.88	65.41	B	0.9794
919.2	10.88	0.7903	A	0.9794
916.8	10.91	2.601	B	0.9794
914.8	10.93	0.5721	A	0.9794
895.8	11.16	4.375	B	0.9794
894.2	11.18	0.0396	A	0.9794
892.3	11.21	1.041	B	0.9794
889.5	11.24	0.0123	A	0.9794
871.5	11.47	46.81	B	0.9794
864.4	11.57	730.7	B	0.9794
854.5	11.7	0.267	A	0.9794
844	11.85	503.1	B	0.9794
841.4	11.88	12.56	B	0.9794
838.5	11.93	66.23	B	0.9794
837.3	11.94	0.1231	A	0.9794
830.7	12.04	52.72	B	0.9794
830.5	12.04	0.0124	A	0.9794
817.2	12.24	0.0144	A	0.9794
812.8	12.3	3.336	A	0.9794
799.1	12.51	40.08	B	0.9794
797.8	12.54	13.73	A	0.9794
796.1	12.56	11.91	B	0.9794
792.5	12.62	21.13	B	0.9794
789.1	12.67	0.3789	A	0.9794
781.7	12.79	12.29	B	0.9794
772	12.95	57.04	B	0.9794
764.3	13.08	0.3595	A	0.9794
760.4	13.15	111.2	B	0.9794
757.9	13.19	18.21	A	0.9794
746	13.41	0.0084	A	0.9794
745.1	13.42	64.91	B	0.9794
742.2	13.47	0.4692	A	0.9794
737.6	13.56	0.3121	A	0.9794
737.5	13.56	35.52	B	0.9794
732.1	13.66	22.57	B	0.9794
723	13.83	2.167	A	0.9794
722.5	13.84	20.79	B	0.9794
719.8	13.89	0.2436	B	0.9794
712.8	14.03	0.6061	A	0.9794
708.1	14.12	2.565	B	0.9794
699.5	14.29	0.5962	A	0.9794
692.4	14.44	2.679	B	0.9794
688.7	14.52	6.732	B	0.9794
686.5	14.57	0.0017	A	0.9794
683.7	14.63	3.663	A	0.9794
678.9	14.73	154.8	B	0.9794
671.5	14.89	0.0968	A	0.9794
665.8	15.02	8.768	A	0.9794
662.1	15.1	0.0065	A	0.9794
654.5	15.28	2.149	B	0.9794
651.9	15.34	0.4625	A	0.9794
648.1	15.43	1.372	B	0.9794
645.8	15.48	10.84	B	0.9794
632.6	15.81	0.5295	B	0.9794
626.7	15.96	0.0386	A	0.9794
624.8	16.01	4.103	A	0.9794
620.6	16.11	0.2834	B	0.9794
618	16.18	10.42	A	0.9794
617.9	16.18	4.679	B	0.9794
605	16.53	10.4	B	0.9794
602.8	16.59	0.0095	A	0.9794
589.8	16.96	2.563	B	0.9794
586.1	17.06	0.0837	B	0.9794
574	17.42	3.756	B	0.9794
570.7	17.52	2.103	B	0.9794
564.4	17.72	0.0233	A	0.9794
556.3	17.98	0.2799	A	0.9794
551.9	18.12	1.012	B	0.9794
550	18.18	4.533	A	0.9794
547.8	18.25	0.4641	B	0.9794
540.5	18.5	0.0165	A	0.9794
536	18.66	1.335	B	0.9794
526.9	18.98	3.864	A	0.9794
524.6	19.06	2.598	A	0.9794
508.1	19.68	0.4464	B	0.9794
490.8	20.37	0.0653	B	0.9794
476.9	20.97	20.43	B	0.9794
471.1	21.23	3.92	A	0.9794
468.1	21.36	15.24	A	0.9794
464.9	21.51	0.8475	B	0.9794
462.8	21.61	1.558	A	0.9794
459.6	21.76	3.768	B	0.9794
455.3	21.96	0.6076	A	0.9794
443.7	22.54	3.327	B	0.9794
435.6	22.96	0.0706	A	0.9794
410.6	24.35	45.76	B	0.9794
407.6	24.53	5.211	A	0.9794
393.7	25.4	0.2549	A	0.9794
380.9	26.25	1.699	B	0.9794
376.2	26.58	0.4682	B	0.9794
373.8	26.75	0.0395	A	0.9794
363.7	27.5	0.0174	A	0.9794
349	28.66	0.0014	A	0.9794
346	28.9	1.139	B	0.9794
339.6	29.45	13.74	B	0.9794
308.8	32.38	2.865	B	0.9794
301.3	33.18	0.3392	B	0.9794
294.2	33.99	0.519	A	0.9794
285.8	34.99	0.0508	A	0.9794
281.3	35.55	0.1663	A	0.9794
271.6	36.82	0.0959	B	0.9794
253	39.52	11.28	B	0.9794
239.9	41.68	0.0379	A	0.9794
238	42.01	0.4196	B	0.9794
199.8	50.06	10.27	B	0.9794
197	50.75	0.3646	A	0.9794
192	52.08	15.26	B	0.9794
177.1	56.46	0.0818	A	0.9794
159.7	62.61	0.0857	A	0.9794
151.7	65.9	3.114	B	0.9794
148.4	67.38	3.398	B	0.9794
145.7	68.65	0.0092	A	0.9794
134.4	74.38	0.0067	B	0.9794
124.6	80.25	0.0781	A	0.9794
108.8	91.95	0.0609	A	0.9794
102.5	97.56	0.4688	B	0.9794
79.7	125.5	0.0039	A	0.9794
71.97	138.9	0.3566	B	0.9794
67.33	148.5	0.026	B	0.9794
63.92	156.4	0.0009	A	0.9794
47.65	209.9	0	A	0.9794
42.84	233.4	0.2239	B	0.9794
40.3	248.1	0.1535	B	0.9794
14.05	711.6	0.0036	A	0.9794
8.693	1150	0.0322	B	0.9794
3.698	2704	0.0001	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