NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.175	4.012	A	0.9597
3146	3.179	7.213	A	0.9597
3140	3.184	5.044	A	0.9597
3137	3.188	18.65	A	0.9597
3132	3.193	4.793	A	0.9597
3130	3.195	7.214	A	0.9597
3127	3.198	7.389	A	0.9597
3125	3.2	11.89	A	0.9597
3124	3.201	34.98	A	0.9597
3114	3.211	2.282	A	0.9597
3113	3.212	5.675	A	0.9597
3112	3.213	0.5878	A	0.9597
3111	3.215	5.064	A	0.9597
3107	3.218	3.195	A	0.9597
3107	3.218	7.149	A	0.9597
3106	3.22	7.2	A	0.9597
3106	3.22	3.135	A	0.9597
3105	3.22	11.47	A	0.9597
3101	3.224	11.16	A	0.9597
3100	3.226	2.506	A	0.9597
3095	3.23	1.861	A	0.9597
3094	3.232	6.205	A	0.9597
3094	3.233	4.04	A	0.9597
3092	3.234	2.621	A	0.9597
3089	3.237	2.237	A	0.9597
3089	3.237	3.173	A	0.9597
3084	3.243	0.6096	A	0.9597
3083	3.244	0.9377	A	0.9597
3083	3.244	0.1738	A	0.9597
3082	3.244	0.0496	A	0.9597
1608	6.22	20.7	A	0.9691
1605	6.232	6.749	A	0.9691
1604	6.235	131.7	A	0.9691
1600	6.248	199.4	A	0.9691
1593	6.279	136.4	A	0.9691
1589	6.295	233.2	A	0.9691
1578	6.336	117.5	A	0.9691
1578	6.337	598.9	A	0.9691
1570	6.37	73.71	A	0.9691
1568	6.377	76.75	A	0.9691
1560	6.412	248.2	A	0.9691
1557	6.422	186.8	A	0.9691
1553	6.439	614.7	A	0.9691
1544	6.476	285.9	A	0.9691
1533	6.524	1.697	A	0.9691
1530	6.535	36.74	A	0.9691
1527	6.549	16.22	A	0.9691
1514	6.603	556.1	A	0.9691
1511	6.616	104	A	0.9691
1501	6.66	36.08	A	0.9691
1497	6.678	4.18	A	0.9691
1492	6.702	21.96	A	0.9691
1488	6.719	31.67	A	0.9691
1479	6.762	50.84	A	0.9691
1475	6.781	0.4328	A	0.9691
1463	6.834	33.68	A	0.9691
1462	6.839	568.3	A	0.9691
1452	6.886	162	A	0.9691
1451	6.89	29.65	A	0.9691
1445	6.919	50.79	A	0.9691
1441	6.938	19.91	A	0.9691
1435	6.97	164.5	A	0.9691
1433	6.977	77.56	A	0.9691
1427	7.01	22.5	A	0.9691
1413	7.076	8.607	A	0.9691
1410	7.092	35.21	A	0.9691
1401	7.137	188	A	0.9691
1389	7.199	478.9	A	0.9691
1384	7.226	5.67	A	0.9691
1367	7.316	94.86	A	0.9691
1363	7.336	0.5527	A	0.9691
1357	7.369	54.45	A	0.9691
1353	7.392	156	A	0.9691
1351	7.401	4.853	A	0.9691
1345	7.435	52.05	A	0.9691
1341	7.457	33.8	A	0.9691
1340	7.464	153.6	A	0.9691
1332	7.509	103.8	A	0.9691
1330	7.519	53.07	A	0.9691
1325	7.547	20.29	A	0.9691
1323	7.56	46.52	A	0.9691
1317	7.594	41.43	A	0.9691
1312	7.621	404.6	A	0.9691
1307	7.649	105.9	A	0.9691
1305	7.664	161.7	A	0.9691
1301	7.688	208.4	A	0.9691
1292	7.743	12.88	A	0.9691
1289	7.758	24.87	A	0.9691
1279	7.819	123	A	0.9691
1266	7.9	194.9	A	0.9691
1259	7.942	226.2	A	0.9691
1255	7.966	261.8	A	0.9691
1252	7.988	78.19	A	0.9691
1249	8.008	356.2	A	0.9691
1247	8.02	413.6	A	0.9691
1243	8.047	174.3	A	0.9691
1235	8.094	8.148	A	0.9691
1230	8.132	46.38	A	0.9691
1217	8.217	6.288	A	0.9691
1214	8.24	100.4	A	0.9691
1205	8.298	33.44	A	0.9691
1194	8.373	6.886	A	0.9691
1187	8.423	289.8	A	0.9691
1182	8.46	38.69	A	0.9691
1176	8.5	79.51	A	0.9691
1172	8.535	4.831	A	0.9691
1170	8.55	51.15	A	0.9691
1167	8.568	2.707	A	0.9691
1143	8.747	4.66	A	0.9691
1138	8.787	675.2	A	0.9691
1130	8.85	1.657	A	0.9691
1118	8.945	34.84	A	0.9691
1114	8.976	2.494	A	0.9691
1111	8.997	12.14	A	0.9691
1098	9.105	153.3	A	0.9691
1094	9.145	2.707	A	0.9691
1080	9.258	6.925	A	0.9691
1077	9.285	29.25	A	0.9794
1072	9.324	27.21	A	0.9794
1065	9.388	27.86	A	0.9794
1063	9.404	14.89	A	0.9794
1055	9.475	6.948	A	0.9794
1051	9.514	79.77	A	0.9794
1045	9.573	10.72	A	0.9794
1021	9.793	130.1	A	0.9794
996.1	10.04	7.888	A	0.9794
994.7	10.05	20.73	A	0.9794
992.7	10.07	27.58	A	0.9794
990.8	10.09	0.0644	A	0.9794
990.1	10.1	0.8072	A	0.9794
989	10.11	0.2941	A	0.9794
988.3	10.12	0.1841	A	0.9794
984.1	10.16	0.3299	A	0.9794
975.5	10.25	191.6	A	0.9794
971.2	10.3	0.6761	A	0.9794
970.4	10.3	0.0713	A	0.9794
950.3	10.52	0.2246	A	0.9794
945.5	10.58	0.9843	A	0.9794
943.6	10.6	0.5409	A	0.9794
937.1	10.67	0.1618	A	0.9794
934.5	10.7	0.1548	A	0.9794
928.3	10.77	0.0026	A	0.9794
917.3	10.9	59.58	A	0.9794
897.3	11.14	0.1488	A	0.9794
896	11.16	0.0429	A	0.9794
873.7	11.45	31.74	A	0.9794
868.2	11.52	1.018	A	0.9794
864.6	11.57	2.823	A	0.9794
861.7	11.61	3.531	A	0.9794
858.7	11.65	0.6981	A	0.9794
858.2	11.65	32.52	A	0.9794
854.6	11.7	0.3934	A	0.9794
851.6	11.74	19.44	A	0.9794
847	11.81	20.14	A	0.9794
843.8	11.85	24.06	A	0.9794
838	11.93	45.18	A	0.9794
824.4	12.13	74.93	A	0.9794
811.4	12.32	5.365	A	0.9794
804.5	12.43	0.0577	A	0.9794
800.6	12.49	5.478	A	0.9794
793.4	12.6	64.35	A	0.9794
779	12.84	5.593	A	0.9794
770.6	12.98	31.05	A	0.9794
768.1	13.02	25.81	A	0.9794
765.2	13.07	53.03	A	0.9794
763.1	13.1	8.971	A	0.9794
761	13.14	60	A	0.9794
756	13.23	91.27	A	0.9794
747.7	13.37	2.268	A	0.9794
745.9	13.41	33.76	A	0.9794
743.3	13.45	7.996	A	0.9794
734.4	13.62	3.26	A	0.9794
724	13.81	4.625	A	0.9794
721.5	13.86	1.711	A	0.9794
713.4	14.02	12.43	A	0.9794
713.2	14.02	0.2607	A	0.9794
708.9	14.11	10.48	A	0.9794
706.5	14.15	25.15	A	0.9794
705.3	14.18	17.7	A	0.9794
702.3	14.24	5.955	A	0.9794
696.8	14.35	6.744	A	0.9794
691.8	14.45	33.49	A	0.9794
683.9	14.62	21.02	A	0.9794
680.6	14.69	4.702	A	0.9794
667.5	14.98	56.14	A	0.9794
664.1	15.06	16.58	A	0.9794
657.7	15.21	58.86	A	0.9794
654.6	15.28	17.06	A	0.9794
634.1	15.77	0.2984	A	0.9794
623.2	16.05	3.994	A	0.9794
620.9	16.11	4.177	A	0.9794
617	16.21	31.51	A	0.9794
613.2	16.31	0.7676	A	0.9794
609.5	16.41	6.199	A	0.9794
606.6	16.49	37.83	A	0.9794
605	16.53	65.1	A	0.9794
601.2	16.63	69.55	A	0.9794
589.8	16.95	21.83	A	0.9794
563.2	17.76	2.056	A	0.9794
561.7	17.8	1.528	A	0.9794
555.8	17.99	2.264	A	0.9794
547.7	18.26	3.592	A	0.9794
540.1	18.51	1.945	A	0.9794
530.9	18.84	1.307	A	0.9794
526.5	18.99	0.5454	A	0.9794
516.1	19.38	2.411	A	0.9794
515.5	19.4	3.647	A	0.9794
513.4	19.48	0.4	A	0.9794
499.1	20.03	0.3096	A	0.9794
492.4	20.31	61.21	A	0.9794
485.6	20.59	13.7	A	0.9794
472.8	21.15	0.4547	A	0.9794
467.2	21.4	7.242	A	0.9794
459.6	21.76	0.4813	A	0.9794
452.6	22.09	1.781	A	0.9794
447.8	22.33	1.408	A	0.9794
437.3	22.87	0.5172	A	0.9794
434	23.04	0.4091	A	0.9794
430.2	23.24	24.65	A	0.9794
422	23.69	4.798	A	0.9794
419.8	23.82	1.593	A	0.9794
418.3	23.91	3.663	A	0.9794
414	24.16	1.242	A	0.9794
406.4	24.6	2.061	A	0.9794
398.9	25.07	4.234	A	0.9794
387	25.84	8.358	A	0.9794
379.3	26.37	56.53	A	0.9794
350.7	28.51	2.462	A	0.9794
331.9	30.13	9.314	A	0.9794
328.5	30.44	0.4482	A	0.9794
316.4	31.61	7.817	A	0.9794
311.6	32.09	0.6357	A	0.9794
304.8	32.81	8.56	A	0.9794
298.5	33.5	0.1675	A	0.9794
289.1	34.59	0.3833	A	0.9794
281.5	35.53	0.2108	A	0.9794
264.5	37.81	6.132	A	0.9794
263.9	37.9	5.881	A	0.9794
243.7	41.04	0.6899	A	0.9794
234.9	42.58	13.01	A	0.9794
219	45.66	4.953	A	0.9794
192.7	51.89	6.79	A	0.9794
190.3	52.55	0.2191	A	0.9794
170.9	58.5	0.6273	A	0.9794
153.9	64.99	4.358	A	0.9794
148.7	67.23	0.4731	A	0.9794
141.4	70.71	1.52	A	0.9794
128.7	77.73	10.82	A	0.9794
123.6	80.89	2.139	A	0.9794
117.7	84.93	0.9006	A	0.9794
110.3	90.66	1.947	A	0.9794
101.3	98.73	1.661	A	0.9794
92.2	108.5	1.19	A	0.9794
72.31	138.3	0.0554	A	0.9794
66.35	150.7	0.0111	A	0.9794
60.72	164.7	0.8342	A	0.9794
51.21	195.3	0.2012	A	0.9794
42.77	233.8	0.2295	A	0.9794
32.05	312.1	0.1815	A	0.9794
28.71	348.3	0.4654	A	0.9794
26.36	379.3	0.3201	A	0.9794
12.19	820.3	0.0941	A	0.9794
8.205	1219	0.0382	A	0.9794
6.566	1523	0.0459	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