NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.219	49.7	A₁	0.9597
3088	3.238	3.3	B₂	0.9597
3069	3.259	4.96	A₁	0.9597
3068	3.259	285	B₂	0.9597
3068	3.259	64.8	A₁	0.9597
3067	3.261	40.2	A₁	0.9597
3067	3.261	0.305	B₂	0.9597
3057	3.271	43	A₁	0.9597
3056	3.272	4.75	B₂	0.9597
3053	3.276	2.77	B₂	0.9597
3052	3.276	34.3	A₁	0.9597
3051	3.277	15.2	B₂	0.9597
3051	3.277	28.2	A₁	0.9597
3050	3.278	0.0209	B₂	0.9597
3050	3.279	0.531	A₁	0.9597
3049	3.28	16.5	B₂	0.9597
3048	3.28	6.24	A₁	0.9597
3048	3.281	3.45	B₂	0.9597
3048	3.281	0.496	A₁	0.9597
3047	3.282	0.586	B₂	0.9597
1628	6.141	1.26	A₁	0.9691
1625	6.153	8.54	B₂	0.9691
1618	6.182	36.9	B₂	0.9691
1617	6.185	3.45	A₁	0.9691
1614	6.198	15.1	B₂	0.9691
1607	6.223	17.3	A₁	0.9691
1593	6.279	1.15	A₁	0.9691
1591	6.284	0.0012	A₁	0.9691
1591	6.287	0.0018	B₂	0.9691
1586	6.305	0.0823	B₂	0.9691
1580	6.33	0.0554	B₂	0.9691
1576	6.347	0.452	A₁	0.9691
1573	6.358	1.27	B₂	0.9691
1560	6.412	0.0896	A₁	0.9691
1545	6.474	0.164	B₂	0.9691
1537	6.505	1.19	A₁	0.9691
1521	6.575	1.01	B₂	0.9691
1513	6.61	3.03	A₁	0.9691
1505	6.643	0.0387	B₂	0.9691
1505	6.644	6.12	A₁	0.9691
1497	6.68	0.504	A₁	0.9691
1491	6.707	1.28	A₁	0.9691
1489	6.714	1.64	B₂	0.9691
1470	6.803	0.284	A₁	0.9691
1467	6.815	0.447	B₂	0.9691
1463	6.835	7.43	B₂	0.9691
1462	6.842	0.978	A₁	0.9691
1453	6.883	8.55	B₂	0.9691
1451	6.892	5.29	A₁	0.9691
1447	6.909	8.44	B₂	0.9691
1437	6.959	0.169	B₂	0.9691
1433	6.978	0.0049	B₂	0.9691
1429	6.996	0.173	A₁	0.9691
1421	7.039	0.273	A₁	0.9691
1414	7.074	0.342	A₁	0.9691
1412	7.082	0.49	B₂	0.9691
1406	7.11	1.01	B₂	0.9691
1403	7.127	0.079	A₁	0.9691
1398	7.151	0.141	B₂	0.9691
1397	7.159	0.766	A₁	0.9691
1394	7.172	4.59	B₂	0.9691
1392	7.185	2.46	A₁	0.9691
1387	7.212	1.74	B₂	0.9691
1385	7.223	0.153	A₁	0.9691
1379	7.253	0.006	A₁	0.9691
1378	7.255	2.65	B₂	0.9691
1372	7.291	0.0908	A₁	0.9691
1366	7.319	6.89	B₂	0.9691
1363	7.338	0.056	A₁	0.9691
1355	7.378	1.96	A₁	0.9691
1351	7.404	0.596	B₂	0.9691
1347	7.422	0.135	B₂	0.9691
1343	7.446	0.0072	B₂	0.9691
1336	7.487	5.17	A₁	0.9691
1317	7.593	5.44	A₁	0.9691
1315	7.606	44.6	B₂	0.9691
1313	7.614	1.32	A₁	0.9691
1305	7.66	9.37	B₂	0.9691
1296	7.718	0.766	A₁	0.9691
1294	7.726	1.55	A₁	0.9691
1291	7.748	1.1	B₂	0.9691
1282	7.802	0.0046	A₁	0.9691
1268	7.887	1.64	A₁	0.9691
1254	7.974	27.8	B₂	0.9691
1240	8.067	0.0019	A₁	0.9691
1230	8.13	0.05	B₂	0.9691
1221	8.19	7.9	A₁	0.9691
1220	8.199	1.67	A₁	0.9691
1216	8.226	1.08	B₂	0.9691
1205	8.3	2.13	A₁	0.9691
1200	8.332	0.52	B₂	0.9691
1190	8.405	1.77	A₁	0.9691
1185	8.44	0.503	B₂	0.9691
1184	8.448	0.445	B₂	0.9691
1177	8.499	3.13	B₂	0.9691
1176	8.504	1.46	A₁	0.9691
1163	8.598	12	A₁	0.9691
1163	8.599	14.1	B₂	0.9691
1155	8.66	0.0356	A₁	0.9691
1147	8.715	0.133	B₂	0.9691
1139	8.781	3.68	A₁	0.9691
1134	8.821	0.376	B₂	0.9691
1118	8.947	0.0347	A₁	0.9691
1112	8.989	3.86	A₁	0.9691
1094	9.141	0.98	B₂	0.9691
1081	9.254	1.09	B₂	0.9794
1079	9.264	0.0969	A₁	0.9794
1053	9.499	8.33	B₂	0.9794
1052	9.509	2	A₁	0.9794
1048	9.542	1.08	B₂	0.9794
990.6	10.09	1.94	A₁	0.9794
979.1	10.21	0.0447	B₂	0.9794
966.9	10.34	0.845	A₁	0.9794
956.9	10.45	0	A₂	0.9794
952.3	10.5	0.196	B₁	0.9794
952.2	10.5	0	A₂	0.9794
946.6	10.56	1.22	B₁	0.9794
938.2	10.66	0	A₂	0.9794
937.9	10.66	0.0814	B₁	0.9794
934.3	10.7	0.0952	B₂	0.9794
928.3	10.77	0	A₂	0.9794
925.8	10.8	0.0897	A₁	0.9794
906.2	11.04	4.42	B₂	0.9794
895.8	11.16	0.753	A₁	0.9794
892.1	11.21	114	B₁	0.9794
890.3	11.23	2.43	B₂	0.9794
886.2	11.28	0	A₂	0.9794
875.9	11.42	71.6	B₁	0.9794
872.1	11.47	0	A₂	0.9794
857.4	11.66	1.12	B₁	0.9794
856.6	11.67	1.52	A₁	0.9794
847.9	11.79	0	A₂	0.9794
827.6	12.08	19.4	B₁	0.9794
827.5	12.08	0.283	B₂	0.9794
823.9	12.14	0	A₂	0.9794
806.3	12.4	5.32	A₁	0.9794
799.4	12.51	29.4	B₁	0.9794
797.3	12.54	0	A₂	0.9794
792.1	12.62	3.8	B₂	0.9794
789.8	12.66	0.641	B₁	0.9794
781.8	12.79	0	A₂	0.9794
779.7	12.83	0.486	B₂	0.9794
778	12.85	7.97	B₁	0.9794
766.3	13.05	0.58	A₁	0.9794
762.5	13.12	0.344	B₂	0.9794
761	13.14	2.44	B₁	0.9794
760.9	13.14	0	A₂	0.9794
746.9	13.39	1.16	B₂	0.9794
746.4	13.4	1.59	A₁	0.9794
736.5	13.58	0	A₂	0.9794
733	13.64	0.0171	A₁	0.9794
728.9	13.72	0.994	B₁	0.9794
727.4	13.75	0	A₂	0.9794
724.8	13.8	0	A₂	0.9794
720.2	13.89	2.38	B₁	0.9794
717.5	13.94	1.62	B₂	0.9794
704	14.21	0.531	B₁	0.9794
691.7	14.46	0	A₂	0.9794
676	14.79	0.084	B₂	0.9794
668.5	14.96	0.316	A₁	0.9794
664.7	15.04	2.34	B₁	0.9794
658.4	15.19	0	A₂	0.9794
653.2	15.31	0.0162	A₁	0.9794
639	15.65	0.143	B₂	0.9794
635.3	15.74	0.0109	A₁	0.9794
629.5	15.89	2.77	B₁	0.9794
626.6	15.96	0.0045	B₂	0.9794
620.3	16.12	0	A₂	0.9794
618.4	16.17	0.0794	B₂	0.9794
605.5	16.52	0	A₂	0.9794
601.6	16.62	2.36	B₁	0.9794
598.6	16.71	0	A₂	0.9794
597.8	16.73	3.12	B₁	0.9794
597.4	16.74	0.0006	A₁	0.9794
595.2	16.8	0	A₂	0.9794
586.4	17.05	4.12	B₁	0.9794
580.1	17.24	2.03	A₁	0.9794
576.2	17.36	0	A₂	0.9794
574.4	17.41	6.5	B₂	0.9794
570.1	17.54	0	A₂	0.9794
568.2	17.6	1.91	B₁	0.9794
559.3	17.88	4.13	B₁	0.9794
558.9	17.89	0.068	A₁	0.9794
547.5	18.26	0	A₂	0.9794
545.3	18.34	0.471	B₂	0.9794
544.7	18.36	0.0377	A₁	0.9794
541.8	18.46	0.189	B₂	0.9794
536.5	18.64	1.39	B₁	0.9794
524.6	19.06	0.118	A₁	0.9794
524.4	19.07	0.0312	B₁	0.9794
511.2	19.56	0	A₂	0.9794
510	19.61	1.75	B₂	0.9794
504.2	19.83	1.24	B₂	0.9794
491.7	20.34	0.0249	A₁	0.9794
475.3	21.04	0.713	B₂	0.9794
473.3	21.13	0.0281	B₁	0.9794
462.2	21.64	0.781	B₂	0.9794
458.6	21.8	0	A₂	0.9794
438.8	22.79	0.0064	A₁	0.9794
433	23.1	0.0638	A₁	0.9794
421.8	23.71	0	A₂	0.9794
405.7	24.65	0.104	B₁	0.9794
400.7	24.96	0	A₂	0.9794
394.5	25.35	0.12	B₂	0.9794
392.1	25.5	0	A₂	0.9794
390.1	25.63	0.0607	B₁	0.9794
385.1	25.97	0.0567	A₁	0.9794
368.2	27.16	0	A₂	0.9794
361.7	27.65	0.0091	B₁	0.9794
355.9	28.1	2.65	B₂	0.9794
352.2	28.39	0	A₂	0.9794
343	29.16	0	A₂	0.9794
329	30.4	2.39	B₁	0.9794
326.4	30.64	2.22	A₁	0.9794
322.2	31.03	3.26	B₂	0.9794
318.7	31.38	0.129	B₁	0.9794
305.2	32.77	0.236	B₁	0.9794
304.6	32.83	0.287	A₁	0.9794
300.3	33.3	0	A₂	0.9794
286.8	34.87	8.01	B₂	0.9794
255.7	39.11	0.836	B₁	0.9794
247.1	40.47	0	A₂	0.9794
240.9	41.51	2.48	B₁	0.9794
240.4	41.59	0	A₂	0.9794
240.2	41.63	0.0084	B₂	0.9794
217.1	46.06	0.108	A₁	0.9794
204.5	48.91	0	A₂	0.9794
183.2	54.59	0.607	B₁	0.9794
181.9	54.97	2.35	A₁	0.9794
171.3	58.37	0	A₂	0.9794
168.8	59.24	0.0058	B₁	0.9794
141	70.91	0.237	B₁	0.9794
119.4	83.73	0.138	B₁	0.9794
116.1	86.17	0	A₂	0.9794
95.96	104.2	0	A₂	0.9794
70.77	141.3	0.414	B₁	0.9794
61.79	161.8	0	A₂	0.9794
57.04	175.3	1.4	B₁	0.9794
32.48	307.9	0	A₂	0.9794
25.11	398.3	0.105	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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