NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.165	6.384	A	0.9597
3133	3.192	26.13	A	0.9597
3126	3.199	35.23	A	0.9597
3125	3.2	1.544	A	0.9597
3122	3.203	23.35	A	0.9597
3121	3.204	17.88	A	0.9597
3113	3.212	2.197	A	0.9597
3109	3.216	4.39	A	0.9597
3106	3.22	1.353	A	0.9597
3103	3.223	5.774	A	0.9597
3102	3.224	6.963	A	0.9597
3101	3.225	2.05	A	0.9597
3099	3.227	4.481	A	0.9597
3089	3.238	13.85	A	0.9597
3086	3.24	10.51	A	0.9597
3086	3.241	11.58	A	0.9597
3084	3.243	6.277	A	0.9597
3080	3.246	8.786	A	0.9597
3077	3.25	0.6256	A	0.9597
3074	3.253	0.0578	A	0.9597
1610	6.21	35.67	A	0.9691
1610	6.213	12.61	A	0.9691
1600	6.249	107	A	0.9691
1593	6.277	83.92	A	0.9691
1582	6.323	66.73	A	0.9691
1578	6.335	70.18	A	0.9691
1574	6.355	3.494	A	0.9691
1570	6.368	62.25	A	0.9691
1565	6.39	459.5	A	0.9691
1560	6.41	112.6	A	0.9691
1538	6.502	18.04	A	0.9691
1528	6.545	34.61	A	0.9691
1518	6.587	31.97	A	0.9691
1505	6.645	177	A	0.9691
1497	6.68	32.62	A	0.9691
1493	6.697	181.6	A	0.9691
1479	6.76	14.38	A	0.9691
1476	6.773	46.02	A	0.9691
1471	6.796	6.636	A	0.9691
1468	6.813	122.3	A	0.9691
1455	6.872	140.1	A	0.9691
1443	6.931	1.623	A	0.9691
1427	7.01	10.65	A	0.9691
1426	7.013	11.05	A	0.9691
1408	7.1	0.5045	A	0.9691
1399	7.15	158.4	A	0.9691
1380	7.244	0.3632	A	0.9691
1374	7.277	20.89	A	0.9691
1364	7.333	43.96	A	0.9691
1360	7.352	164.4	A	0.9691
1350	7.408	61.68	A	0.9691
1343	7.444	59.13	A	0.9691
1342	7.451	29.82	A	0.9691
1337	7.479	33.15	A	0.9691
1328	7.531	31.78	A	0.9691
1326	7.543	19.79	A	0.9691
1318	7.587	300.3	A	0.9691
1317	7.591	53.16	A	0.9691
1309	7.641	28.72	A	0.9691
1285	7.783	125.1	A	0.9691
1275	7.844	36.9	A	0.9691
1262	7.923	76.73	A	0.9691
1259	7.944	99.92	A	0.9691
1255	7.968	14.45	A	0.9691
1246	8.027	227.7	A	0.9691
1241	8.058	25.48	A	0.9691
1238	8.079	518.1	A	0.9691
1218	8.208	34.3	A	0.9691
1206	8.289	16.53	A	0.9691
1201	8.329	618.4	A	0.9691
1185	8.437	3.67	A	0.9691
1180	8.473	0.6309	A	0.9691
1174	8.515	33.99	A	0.9691
1168	8.563	0.3895	A	0.9691
1154	8.669	1.561	A	0.9691
1139	8.782	19.27	A	0.9691
1119	8.935	2.093	A	0.9691
1111	8.999	68.2	A	0.9691
1106	9.04	1.72	A	0.9691
1105	9.051	65.49	A	0.9691
1081	9.249	12.96	A	0.9691
1076	9.292	44.16	A	0.9794
1074	9.307	11.91	A	0.9794
1069	9.354	5.677	A	0.9794
1052	9.502	9.948	A	0.9794
1038	9.633	51.79	A	0.9794
999.4	10.01	0.1888	A	0.9794
997.1	10.03	21.73	A	0.9794
988.4	10.12	6.796	A	0.9794
982.2	10.18	0.034	A	0.9794
976.9	10.24	0.091	A	0.9794
968.3	10.33	0.0244	A	0.9794
961.8	10.4	0.1094	A	0.9794
960.9	10.41	0.0636	A	0.9794
942.3	10.61	0.101	A	0.9794
929.5	10.76	0.5705	A	0.9794
924.3	10.82	0.0686	A	0.9794
907.3	11.02	26.53	A	0.9794
895.9	11.16	0.0139	A	0.9794
893.7	11.19	0.0696	A	0.9794
881.7	11.34	0.1873	A	0.9794
875.3	11.43	27.49	A	0.9794
855.4	11.69	3.189	A	0.9794
853.7	11.71	21.56	A	0.9794
853.2	11.72	1.103	A	0.9794
835.7	11.97	6.482	A	0.9794
819	12.21	10.88	A	0.9794
806.6	12.4	4.6	A	0.9794
802.2	12.47	24.27	A	0.9794
800.2	12.5	3.769	A	0.9794
794.4	12.59	2.779	A	0.9794
785.8	12.73	54.56	A	0.9794
778.6	12.84	19.61	A	0.9794
758.6	13.18	100.1	A	0.9794
757.7	13.2	9.577	A	0.9794
747.7	13.37	11.65	A	0.9794
744.4	13.43	29.86	A	0.9794
740.6	13.5	0.1066	A	0.9794
725.8	13.78	0.0422	A	0.9794
723.2	13.83	2.038	A	0.9794
718.8	13.91	2.09	A	0.9794
710.4	14.08	12.77	A	0.9794
706.6	14.15	0.7947	A	0.9794
701.7	14.25	1.823	A	0.9794
684.2	14.62	3.029	A	0.9794
679.5	14.72	10.22	A	0.9794
670.7	14.91	0.0872	A	0.9794
653	15.31	37.1	A	0.9794
638.9	15.65	0.0999	A	0.9794
628	15.92	1.259	A	0.9794
619.4	16.14	3.687	A	0.9794
614.3	16.28	1.838	A	0.9794
613.2	16.31	1.546	A	0.9794
607.2	16.47	2.839	A	0.9794
598.2	16.72	24.2	A	0.9794
595	16.81	3.052	A	0.9794
585.5	17.08	0.9928	A	0.9794
565.3	17.69	0.0377	A	0.9794
548.1	18.25	1.898	A	0.9794
542.2	18.44	0.115	A	0.9794
532.6	18.78	0.2818	A	0.9794
531.5	18.81	2.431	A	0.9794
521.9	19.16	1.402	A	0.9794
512.5	19.51	2.846	A	0.9794
502.1	19.92	0.1591	A	0.9794
486.2	20.57	0.7441	A	0.9794
482	20.75	0.1955	A	0.9794
468	21.37	0.1944	A	0.9794
452.7	22.09	0.1012	A	0.9794
448.4	22.3	0.6942	A	0.9794
433.8	23.05	0.1725	A	0.9794
431.8	23.16	1.661	A	0.9794
426.7	23.44	0.8775	A	0.9794
412.4	24.25	3.179	A	0.9794
381.8	26.19	0.4532	A	0.9794
368.7	27.12	21.65	A	0.9794
340.6	29.36	7.665	A	0.9794
336.5	29.72	0.0798	A	0.9794
328.5	30.44	1.649	A	0.9794
318.2	31.42	0.4865	A	0.9794
295.7	33.81	1.241	A	0.9794
293.8	34.03	2.908	A	0.9794
280	35.72	0.6211	A	0.9794
272	36.76	14.36	A	0.9794
254.2	39.34	0.6001	A	0.9794
241.9	41.33	10.8	A	0.9794
209	47.84	0.5959	A	0.9794
202.1	49.49	2.407	A	0.9794
167.7	59.63	0.6071	A	0.9794
141.5	70.68	1.106	A	0.9794
125.5	79.7	0.8719	A	0.9794
122.6	81.56	0.8731	A	0.9794
118.6	84.29	0.7922	A	0.9794
108.9	91.79	0.5708	A	0.9794
74.6	134	1.428	A	0.9794
67.9	147.3	0.0031	A	0.9794
51.68	193.5	0.4611	A	0.9794
31.61	316.3	0.1467	A	0.9794
13.49	741.1	0.0123	A	0.9794
7.861	1272	0.0042	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