NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	7.971	A₁	0.9595
3147	3.177	22.54	B₂	0.9595
3134	3.191	101.9	A₁	0.9595
3126	3.199	3.668	A₁	0.9595
3126	3.199	51.21	B₂	0.9595
3126	3.199	117.8	A₁	0.9595
3124	3.201	0.018	B₂	0.9595
3112	3.214	13.31	A₁	0.9595
3110	3.215	10.72	B₂	0.9595
3109	3.216	5.571	A₁	0.9595
3107	3.218	3.896	B₂	0.9595
3103	3.222	4.165	B₂	0.9595
3102	3.224	23.97	A₁	0.9595
3100	3.225	4.002	B₂	0.9595
3099	3.227	0.0501	A₁	0.9595
3098	3.227	21.94	B₂	0.9595
3090	3.237	20.17	A₁	0.9595
3089	3.237	14.01	B₂	0.9595
3087	3.239	29.68	A₁	0.9595
3086	3.241	10.09	B₂	0.9595
3077	3.25	4.865	A₁	0.9595
3077	3.25	1.427	B₂	0.9595
3074	3.253	0.7884	A₁	0.9595
3073	3.254	0.3171	B₂	0.9595
1587	6.3	0.0519	B₂	0.9523
1587	6.302	11.52	A₁	0.9523
1584	6.315	39.65	B₂	0.9523
1577	6.341	32.68	A₁	0.9523
1568	6.378	594.7	A₁	0.9523
1562	6.401	33.43	B₂	0.9523
1555	6.431	5.031	A₁	0.9523
1546	6.47	30.85	B₂	0.9523
1544	6.476	327	A₁	0.9523
1537	6.508	1058	A₁	0.9523
1530	6.534	235.1	B₂	0.9523
1528	6.545	46.86	B₂	0.9523
1517	6.59	3.672	B₂	0.9523
1515	6.599	29.54	A₁	0.9523
1503	6.652	135.4	A₁	0.9523
1499	6.673	0.0011	B₂	0.9523
1480	6.755	0	B₂	0.9523
1480	6.756	71.62	A₁	0.9523
1465	6.824	0.6281	A₁	0.9523
1462	6.839	25.9	B₂	0.9523
1461	6.843	56.14	A₁	0.9523
1447	6.912	3.418	B₂	0.9523
1437	6.958	114.1	A₁	0.9523
1435	6.971	5.563	B₂	0.9523
1434	6.975	8.158	A₁	0.9523
1426	7.013	11.14	B₂	0.9523
1418	7.051	208.8	A₁	0.9523
1403	7.127	0.855	B₂	0.9523
1393	7.179	92.05	B₂	0.9523
1375	7.274	104.8	A₁	0.9523
1367	7.313	64.85	B₂	0.9523
1367	7.314	175.8	A₁	0.9523
1362	7.343	91.41	A₁	0.9523
1345	7.433	7.385	B₂	0.9523
1340	7.464	0.37	A₁	0.9523
1334	7.494	29.86	B₂	0.9523
1328	7.531	218.5	A₁	0.9523
1327	7.536	25.52	B₂	0.9523
1323	7.559	92.61	A₁	0.9523
1319	7.58	0.7061	B₂	0.9523
1313	7.617	296.6	A₁	0.9523
1308	7.646	15.68	B₂	0.9523
1308	7.647	31.86	A₁	0.9523
1299	7.696	240.8	A₁	0.9523
1291	7.747	0.6726	B₂	0.9523
1280	7.811	9.803	B₂	0.9523
1279	7.819	797.5	A₁	0.9523
1275	7.841	170.8	A₁	0.9523
1261	7.928	6.448	B₂	0.9523
1258	7.951	649.3	A₁	0.9523
1243	8.045	18.3	A₁	0.9523
1238	8.078	43.32	B₂	0.9523
1236	8.087	601.8	A₁	0.9523
1235	8.097	5.868	A₁	0.9523
1216	8.222	679.2	A₁	0.9523
1210	8.268	0.1588	B₂	0.9523
1190	8.402	11.15	B₂	0.9523
1190	8.404	406.9	A₁	0.9523
1185	8.436	19.8	A₁	0.9523
1184	8.444	2.05	B₂	0.9523
1177	8.494	0.2711	B₂	0.9523
1165	8.586	0.0665	A₁	0.9523
1143	8.752	2.508	B₂	0.9523
1132	8.831	1.306	B₂	0.9523
1122	8.914	50.26	A₁	0.9523
1109	9.015	56.14	A₁	0.9523
1104	9.058	0.0478	A₁	0.9523
1097	9.112	0.7663	B₂	0.9523
1081	9.252	34.49	B₂	0.9523
1060	9.43	82.27	A₁	0.9523
1058	9.456	46.91	A₁	0.9563
1051	9.515	6.485	B₂	0.9563
1048	9.543	2.843	B₂	0.9563
1040	9.614	40.1	A₁	0.9563
1029	9.715	9.558	A₁	0.9563
1009	9.915	0.2973	B₂	0.9563
1001	9.991	47.47	B₂	0.9563
1001	9.992	0	A₂	0.9563
1000	9.999	0.0234	B₁	0.9563
998.3	10.02	0.0254	B₁	0.9563
993.9	10.06	0	A₂	0.9563
991.6	10.08	84.1	A₁	0.9563
987.3	10.13	0.0367	B₂	0.9563
967.3	10.34	0	A₂	0.9563
962.4	10.39	105.6	B₂	0.9563
961.4	10.4	0.0013	B₁	0.9563
960.3	10.41	0	A₂	0.9563
951.5	10.51	2.182	B₁	0.9563
948.5	10.54	0.6093	B₁	0.9563
944.8	10.58	0	A₂	0.9563
942.8	10.61	0	A₂	0.9563
877.5	11.4	39.9	A₁	0.9563
872.1	11.47	0	A₂	0.9563
871.9	11.47	2.439	A₁	0.9563
867.5	11.53	17.12	B₁	0.9563
862.4	11.6	0	A₂	0.9563
860.6	11.62	0	A₂	0.9563
859	11.64	0.0919	B₁	0.9563
852.9	11.73	6.639	B₁	0.9563
840.5	11.9	119.4	B₂	0.9563
824.8	12.12	1.963	B₁	0.9563
824	12.14	0	A₂	0.9563
820.2	12.19	5.847	B₂	0.9563
816.1	12.25	57.51	B₁	0.9563
787.8	12.69	0	A₂	0.9563
781.7	12.79	31.62	A₁	0.9563
773.9	12.92	0	A₂	0.9563
769.9	12.99	0	A₂	0.9563
762.7	13.11	49.2	B₁	0.9563
758.4	13.19	0	A₂	0.9563
757	13.21	183.1	B₁	0.9563
749.2	13.35	222.8	A₁	0.9563
747.5	13.38	23.96	B₁	0.9563
741.9	13.48	0	A₂	0.9563
740.6	13.5	21.63	B₂	0.9563
730.5	13.69	0	A₂	0.9563
719.2	13.9	0.7152	B₁	0.9563
714.6	13.99	23.89	B₁	0.9563
714.1	14	29.04	B₂	0.9563
705.5	14.17	10.59	A₁	0.9563
693.3	14.42	59.17	B₂	0.9563
690	14.49	61.58	A₁	0.9563
689.3	14.51	0	A₂	0.9563
669.1	14.95	0	A₂	0.9563
650.4	15.38	83.01	B₂	0.9563
644.6	15.51	0.3129	B₁	0.9563
637.8	15.68	161.5	A₁	0.9563
635.6	15.73	63.64	B₂	0.9563
628.8	15.9	0	A₂	0.9563
624.8	16.01	1.866	B₂	0.9563
620.6	16.11	25.63	A₁	0.9563
614.7	16.27	6.301	B₂	0.9563
606.5	16.49	0.3155	B₂	0.9563
600.2	16.66	0	A₂	0.9563
581.1	17.21	0.008	B₁	0.9563
576.4	17.35	0.5179	A₁	0.9563
546.6	18.29	0.5022	B₂	0.9563
544	18.38	0	A₂	0.9563
542.3	18.44	0.0404	B₁	0.9563
528.1	18.93	6.159	A₁	0.9563
527.6	18.95	1.863	B₁	0.9563
519.2	19.26	0	A₂	0.9563
510.4	19.59	2.673	B₂	0.9563
485	20.62	0.0021	B₂	0.9563
482.2	20.74	0	A₂	0.9563
469.5	21.3	4.123	A₁	0.9563
466.1	21.45	0	A₂	0.9563
460	21.74	1.773	B₁	0.9563
448	22.32	0.2213	B₂	0.9563
447.3	22.35	0.924	B₁	0.9563
443.2	22.56	0	A₂	0.9563
429	23.31	4.845	A₁	0.9563
424.3	23.57	7.919	B₁	0.9563
412.9	24.22	6.614	A₁	0.9563
402.4	24.85	27.98	A₁	0.9563
401.9	24.88	1.656	B₁	0.9563
393.1	25.44	12.22	B₂	0.9563
375.3	26.65	0.0532	B₁	0.9563
313.9	31.86	0	A₂	0.9563
310.8	32.17	0	A₂	0.9563
300.4	33.29	0.0103	B₁	0.9563
297.5	33.62	5.184	B₂	0.9563
292	34.25	10.65	A₁	0.9563
287.5	34.78	0	A₂	0.9563
274.9	36.38	9.241	A₁	0.9563
273.7	36.53	1.21	B₁	0.9563
263.1	38.01	24.32	B₂	0.9563
263	38.02	0	A₂	0.9563
213.2	46.9	0.0466	B₁	0.9563
192.7	51.89	7.273	A₁	0.9563
149.7	66.8	1.951	B₁	0.9563
149	67.11	0	A₂	0.9563
148.9	67.18	7.51	A₁	0.9563
133.8	74.75	0	A₂	0.9563
106.6	93.77	1.956	B₁	0.9563
105.5	94.79	31.82	B₂	0.9563
83.36	120	1.602	B₁	0.9563
73.74	135.6	0	A₂	0.9563
71.27	140.3	0.2927	B₁	0.9563
70.12	142.6	0	A₂	0.9563
61.44	162.8	4.401	B₂	0.9563
40.22	248.6	0.0005	B₁	0.9563
32.22	310.4	0	A₂	0.9563
29.17	342.8	0.1868	B₁	0.9563
12.96	771.7	0.0603	B₁	0.9563
8.986	1113	0	A₂	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