NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3107	3.219	49.73	A₁	0.9597
3088	3.238	3.305	B₂	0.9597
3069	3.259	4.959	A₁	0.9597
3068	3.259	285	B₂	0.9597
3068	3.259	64.78	A₁	0.9597
3067	3.261	40.21	A₁	0.9597
3067	3.261	0.3052	B₂	0.9597
3057	3.271	43.03	A₁	0.9597
3056	3.272	4.747	B₂	0.9597
3053	3.276	2.774	B₂	0.9597
3052	3.276	34.3	A₁	0.9597
3051	3.277	15.18	B₂	0.9597
3051	3.277	28.15	A₁	0.9597
3050	3.278	0.0209	B₂	0.9597
3050	3.279	0.531	A₁	0.9597
3049	3.28	16.49	B₂	0.9597
3048	3.28	6.241	A₁	0.9597
3048	3.281	3.455	B₂	0.9597
3048	3.281	0.4964	A₁	0.9597
3047	3.282	0.586	B₂	0.9597
1628	6.141	1.263	A₁	0.9691
1625	6.153	8.541	B₂	0.9691
1618	6.182	36.94	B₂	0.9691
1617	6.185	3.454	A₁	0.9691
1614	6.198	15.11	B₂	0.9691
1607	6.223	17.25	A₁	0.9691
1593	6.279	1.146	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	0.4518	A₁	0.9691
1573	6.358	1.274	B₂	0.9691
1560	6.412	0.0896	A₁	0.9691
1545	6.474	0.164	B₂	0.9691
1537	6.505	1.192	A₁	0.9691
1521	6.575	1.007	B₂	0.9691
1513	6.61	3.031	A₁	0.9691
1505	6.643	0.0387	B₂	0.9691
1505	6.644	6.123	A₁	0.9691
1497	6.68	0.5044	A₁	0.9691
1491	6.707	1.279	A₁	0.9691
1489	6.714	1.641	B₂	0.9691
1470	6.803	0.2841	A₁	0.9691
1467	6.815	0.4473	B₂	0.9691
1463	6.835	7.432	B₂	0.9691
1462	6.842	0.9781	A₁	0.9691
1453	6.883	8.548	B₂	0.9691
1451	6.892	5.286	A₁	0.9691
1447	6.909	8.439	B₂	0.9691
1437	6.959	0.1693	B₂	0.9691
1433	6.978	0.0049	B₂	0.9691
1429	6.996	0.1726	A₁	0.9691
1421	7.039	0.2725	A₁	0.9691
1414	7.074	0.3416	A₁	0.9691
1412	7.082	0.4905	B₂	0.9691
1406	7.11	1.008	B₂	0.9691
1403	7.127	0.079	A₁	0.9691
1398	7.151	0.1411	B₂	0.9691
1397	7.159	0.7664	A₁	0.9691
1394	7.172	4.588	B₂	0.9691
1392	7.185	2.459	A₁	0.9691
1387	7.212	1.74	B₂	0.9691
1385	7.223	0.1534	A₁	0.9691
1379	7.253	0.006	A₁	0.9691
1378	7.255	2.649	B₂	0.9691
1372	7.291	0.0908	A₁	0.9691
1366	7.319	6.887	B₂	0.9691
1363	7.338	0.056	A₁	0.9691
1355	7.378	1.956	A₁	0.9691
1351	7.404	0.5958	B₂	0.9691
1347	7.422	0.1354	B₂	0.9691
1343	7.446	0.0072	B₂	0.9691
1336	7.487	5.171	A₁	0.9691
1317	7.593	5.444	A₁	0.9691
1315	7.606	44.59	B₂	0.9691
1313	7.614	1.321	A₁	0.9691
1305	7.66	9.369	B₂	0.9691
1296	7.718	0.7662	A₁	0.9691
1294	7.726	1.549	A₁	0.9691
1291	7.748	1.099	B₂	0.9691
1282	7.802	0.0046	A₁	0.9691
1268	7.887	1.639	A₁	0.9691
1254	7.974	27.77	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	1.081	B₂	0.9691
1205	8.3	2.128	A₁	0.9691
1200	8.332	0.5196	B₂	0.9691
1190	8.405	1.771	A₁	0.9691
1185	8.44	0.5032	B₂	0.9691
1184	8.448	0.4448	B₂	0.9691
1177	8.499	3.126	B₂	0.9691
1176	8.504	1.458	A₁	0.9691
1163	8.598	11.95	A₁	0.9691
1163	8.599	14.1	B₂	0.9691
1155	8.66	0.0356	A₁	0.9691
1147	8.715	0.1328	B₂	0.9691
1139	8.781	3.682	A₁	0.9691
1134	8.821	0.376	B₂	0.9691
1118	8.947	0.0347	A₁	0.9691
1112	8.989	3.857	A₁	0.9691
1094	9.141	0.9799	B₂	0.9691
1081	9.254	1.09	B₂	0.9794
1079	9.264	0.0969	A₁	0.9794
1053	9.499	8.332	B₂	0.9794
1052	9.509	1.996	A₁	0.9794
1048	9.542	1.081	B₂	0.9794
990.6	10.09	1.943	A₁	0.9794
979.1	10.21	0.0447	B₂	0.9794
966.9	10.34	0.8445	A₁	0.9794
956.9	10.45	0	A₂	0.9794
952.3	10.5	0.1964	B₁	0.9794
952.2	10.5	0	A₂	0.9794
946.6	10.56	1.215	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	4.417	B₂	0.9794
895.8	11.16	0.7529	A₁	0.9794
892.1	11.21	114	B₁	0.9794
890.3	11.23	2.425	B₂	0.9794
886.2	11.28	0	A₂	0.9794
875.9	11.42	71.56	B₁	0.9794
872.1	11.47	0	A₂	0.9794
857.4	11.66	1.116	B₁	0.9794
856.6	11.67	1.521	A₁	0.9794
847.9	11.79	0	A₂	0.9794
827.6	12.08	19.44	B₁	0.9794
827.5	12.08	0.2835	B₂	0.9794
823.9	12.14	0	A₂	0.9794
806.3	12.4	5.321	A₁	0.9794
799.4	12.51	29.4	B₁	0.9794
797.3	12.54	0	A₂	0.9794
792.1	12.62	3.797	B₂	0.9794
789.8	12.66	0.6408	B₁	0.9794
781.8	12.79	0	A₂	0.9794
779.7	12.83	0.4862	B₂	0.9794
778	12.85	7.968	B₁	0.9794
766.3	13.05	0.5802	A₁	0.9794
762.5	13.12	0.3437	B₂	0.9794
761	13.14	2.435	B₁	0.9794
760.9	13.14	0	A₂	0.9794
746.9	13.39	1.157	B₂	0.9794
746.4	13.4	1.589	A₁	0.9794
736.5	13.58	0	A₂	0.9794
733	13.64	0.0171	A₁	0.9794
728.9	13.72	0.9944	B₁	0.9794
727.4	13.75	0	A₂	0.9794
724.8	13.8	0	A₂	0.9794
720.2	13.89	2.379	B₁	0.9794
717.5	13.94	1.622	B₂	0.9794
704	14.21	0.5307	B₁	0.9794
691.7	14.46	0	A₂	0.9794
676	14.79	0.084	B₂	0.9794
668.5	14.96	0.3158	A₁	0.9794
664.7	15.04	2.337	B₁	0.9794
658.4	15.19	0	A₂	0.9794
653.2	15.31	0.0162	A₁	0.9794
639	15.65	0.1435	B₂	0.9794
635.3	15.74	0.0109	A₁	0.9794
629.5	15.89	2.767	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	2.359	B₁	0.9794
598.6	16.71	0	A₂	0.9794
597.8	16.73	3.115	B₁	0.9794
597.4	16.74	0.0006	A₁	0.9794
595.2	16.8	0	A₂	0.9794
586.4	17.05	4.122	B₁	0.9794
580.1	17.24	2.029	A₁	0.9794
576.2	17.36	0	A₂	0.9794
574.4	17.41	6.497	B₂	0.9794
570.1	17.54	0	A₂	0.9794
568.2	17.6	1.912	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	0.4715	B₂	0.9794
544.7	18.36	0.0377	A₁	0.9794
541.8	18.46	0.1894	B₂	0.9794
536.5	18.64	1.386	B₁	0.9794
524.6	19.06	0.1181	A₁	0.9794
524.4	19.07	0.0312	B₁	0.9794
511.2	19.56	0	A₂	0.9794
510	19.61	1.748	B₂	0.9794
504.2	19.83	1.242	B₂	0.9794
491.7	20.34	0.0249	A₁	0.9794
475.3	21.04	0.7126	B₂	0.9794
473.3	21.13	0.0281	B₁	0.9794
462.2	21.64	0.7814	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	0.1203	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	2.649	B₂	0.9794
352.2	28.39	0	A₂	0.9794
343	29.16	0	A₂	0.9794
329	30.4	2.391	B₁	0.9794
326.4	30.64	2.217	A₁	0.9794
322.2	31.03	3.258	B₂	0.9794
318.7	31.38	0.1294	B₁	0.9794
305.2	32.77	0.2361	B₁	0.9794
304.6	32.83	0.2868	A₁	0.9794
300.3	33.3	0	A₂	0.9794
286.8	34.87	8.015	B₂	0.9794
255.7	39.11	0.8359	B₁	0.9794
247.1	40.47	0	A₂	0.9794
240.9	41.51	2.476	B₁	0.9794
240.4	41.59	0	A₂	0.9794
240.2	41.63	0.0084	B₂	0.9794
217.1	46.06	0.1085	A₁	0.9794
204.5	48.91	0	A₂	0.9794
183.2	54.59	0.6065	B₁	0.9794
181.9	54.97	2.347	A₁	0.9794
171.3	58.37	0	A₂	0.9794
168.8	59.24	0.0058	B₁	0.9794
141	70.91	0.2371	B₁	0.9794
119.4	83.73	0.1381	B₁	0.9794
116.1	86.17	0	A₂	0.9794
95.96	104.2	0	A₂	0.9794
70.77	141.3	0.4142	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	0.1053	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:

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