NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3084	3.242	0	A_G	0.9595
3084	3.243	178.5	B_U	0.9595
3082	3.244	0	A_G	0.9595
3082	3.244	98.6	B_U	0.9595
3082	3.244	0	A_G	0.9595
3082	3.244	2.869	B_U	0.9595
3066	3.261	0	A_G	0.9595
3066	3.261	2.472	B_U	0.9595
3066	3.262	0	A_G	0.9595
3065	3.262	31.65	B_U	0.9595
3065	3.262	1.884	B_U	0.9595
3065	3.263	0	A_G	0.9595
3064	3.264	0	A_G	0.9595
3064	3.264	6.259	B_U	0.9595
3062	3.265	10.3	B_U	0.9595
3062	3.265	0	A_G	0.9595
3061	3.266	0	A_G	0.9595
3061	3.266	6.159	B_U	0.9595
3061	3.267	0	A_G	0.9595
3061	3.267	2.183	B_U	0.9595
1592	6.281	0	A_G	0.9523
1591	6.283	202.4	B_U	0.9523
1586	6.306	0	A_G	0.9523
1581	6.326	177	B_U	0.9523
1574	6.353	15.9	B_U	0.9523
1571	6.366	0	A_G	0.9523
1569	6.374	0	A_G	0.9523
1565	6.392	9.68	B_U	0.9523
1558	6.418	0	A_G	0.9523
1558	6.418	5.375	B_U	0.9523
1556	6.427	0	A_G	0.9523
1540	6.493	95.82	B_U	0.9523
1536	6.511	0	A_G	0.9523
1527	6.549	44.52	B_U	0.9523
1517	6.591	0	A_G	0.9523
1517	6.594	150.5	B_U	0.9523
1497	6.679	0	A_G	0.9523
1487	6.727	5.375	B_U	0.9523
1485	6.735	0	A_G	0.9523
1481	6.753	0	A_G	0.9523
1475	6.778	0.7088	B_U	0.9523
1472	6.793	0	A_G	0.9523
1468	6.814	3.126	B_U	0.9523
1452	6.886	0	A_G	0.9523
1451	6.892	21.99	B_U	0.9523
1444	6.925	37.56	B_U	0.9523
1439	6.948	26.05	B_U	0.9523
1438	6.954	0	A_G	0.9523
1434	6.972	29.55	B_U	0.9523
1427	7.009	0	A_G	0.9523
1422	7.031	0	A_G	0.9523
1417	7.057	0	A_G	0.9523
1414	7.074	4.184	B_U	0.9523
1406	7.114	41.8	B_U	0.9523
1405	7.116	0	A_G	0.9523
1403	7.129	35.63	B_U	0.9523
1401	7.138	0	A_G	0.9523
1393	7.179	3.781	B_U	0.9523
1387	7.209	10.4	B_U	0.9523
1383	7.232	0	A_G	0.9523
1380	7.245	10.19	B_U	0.9523
1377	7.264	0	A_G	0.9523
1373	7.282	0	A_G	0.9523
1370	7.301	0	A_G	0.9523
1366	7.323	4.056	B_U	0.9523
1361	7.346	0.5544	B_U	0.9523
1358	7.363	0	A_G	0.9523
1351	7.4	24.25	B_U	0.9523
1350	7.406	0	A_G	0.9523
1347	7.422	6.284	B_U	0.9523
1346	7.432	0	A_G	0.9523
1335	7.488	0	A_G	0.9523
1334	7.496	52.88	B_U	0.9523
1325	7.546	111.7	B_U	0.9523
1321	7.571	0	A_G	0.9523
1317	7.593	3.264	B_U	0.9523
1308	7.643	0	A_G	0.9523
1301	7.683	0	A_G	0.9523
1300	7.692	934.2	B_U	0.9523
1283	7.796	0	A_G	0.9523
1276	7.837	2.477	B_U	0.9523
1273	7.858	0	A_G	0.9523
1259	7.94	89.19	B_U	0.9523
1248	8.016	44.31	B_U	0.9523
1239	8.07	0	A_G	0.9523
1236	8.091	0	A_G	0.9523
1223	8.176	44.22	B_U	0.9523
1219	8.203	0	A_G	0.9523
1218	8.208	7.517	B_U	0.9523
1207	8.286	0	A_G	0.9523
1199	8.338	4.519	B_U	0.9523
1193	8.381	330.5	B_U	0.9523
1184	8.447	0	A_G	0.9523
1182	8.463	0	A_G	0.9523
1180	8.478	0	A_G	0.9523
1179	8.483	107.3	B_U	0.9523
1169	8.552	46.66	B_U	0.9523
1168	8.563	7.377	B_U	0.9523
1165	8.58	0	A_G	0.9523
1152	8.677	2.868	B_U	0.9523
1142	8.758	0	A_G	0.9523
1139	8.777	2.648	B_U	0.9523
1133	8.827	0	A_G	0.9523
1108	9.027	26.19	B_U	0.9523
1085	9.217	0	A_G	0.9523
1073	9.317	11.05	B_U	0.9523
1070	9.349	0	A_G	0.9523
1052	9.51	13.08	B_U	0.9563
1036	9.649	0	A_G	0.9563
1024	9.766	2.752	B_U	0.9563
1017	9.837	0	A_G	0.9563
991.8	10.08	1.022	B_U	0.9563
988.2	10.12	0	B_G	0.9563
988	10.12	0.0466	A_U	0.9563
984.3	10.16	0.0123	A_U	0.9563
984.2	10.16	0	B_G	0.9563
973.4	10.27	0	B_G	0.9563
973.3	10.27	0.0512	A_U	0.9563
934.4	10.7	0	A_G	0.9563
923.5	10.83	168.8	A_U	0.9563
923.4	10.83	0	B_G	0.9563
919	10.88	1.224	B_U	0.9563
911.4	10.97	0	A_G	0.9563
909.8	10.99	0	B_G	0.9563
907.1	11.02	44.83	A_U	0.9563
901.7	11.09	0	A_G	0.9563
896	11.16	3.843	B_U	0.9563
895	11.17	3.318	A_U	0.9563
891.9	11.21	0	B_G	0.9563
864.6	11.57	0	A_G	0.9563
859.1	11.64	0	B_G	0.9563
855.4	11.69	28.53	A_U	0.9563
852.4	11.73	0	A_G	0.9563
851.7	11.74	2.365	B_U	0.9563
840.8	11.89	27.21	A_U	0.9563
837.1	11.95	0	B_G	0.9563
834.8	11.98	10.9	B_U	0.9563
809.6	12.35	0	A_G	0.9563
803.8	12.44	0	B_G	0.9563
802.7	12.46	3.977	B_U	0.9563
800.7	12.49	24.06	A_U	0.9563
788.6	12.68	4.18	A_U	0.9563
786.5	12.71	0	B_G	0.9563
782.6	12.78	0	B_G	0.9563
777.9	12.86	0.717	A_U	0.9563
772.2	12.95	0.2923	A_U	0.9563
771.6	12.96	0	B_G	0.9563
763.7	13.09	0	B_G	0.9563
760.6	13.15	17.25	B_U	0.9563
754.7	13.25	2.833	A_U	0.9563
751.5	13.31	0	A_G	0.9563
744.2	13.44	0.7794	B_U	0.9563
741.4	13.49	1.064	A_U	0.9563
730.9	13.68	4.92	B_U	0.9563
729.3	13.71	0	B_G	0.9563
724.6	13.8	0	B_G	0.9563
715.7	13.97	0.2414	A_U	0.9563
714.7	13.99	0	A_G	0.9563
708.8	14.11	0	B_G	0.9563
695.4	14.38	0	A_G	0.9563
688.4	14.53	0	B_G	0.9563
685.7	14.58	4.362	A_U	0.9563
677.1	14.77	0	A_G	0.9563
675.7	14.8	0.078	B_U	0.9563
674.6	14.82	2.187	A_U	0.9563
663.7	15.07	0	A_G	0.9563
662.2	15.1	0.5751	B_U	0.9563
636.6	15.71	0	B_G	0.9563
632.7	15.81	4.211	B_U	0.9563
629.5	15.89	0	A_G	0.9563
619.3	16.15	21.14	A_U	0.9563
617.5	16.19	0.1858	B_U	0.9563
613.4	16.3	0	B_G	0.9563
611.4	16.36	0.21	A_U	0.9563
611	16.37	0	A_G	0.9563
599.1	16.69	0	B_G	0.9563
594.4	16.82	2.753	A_U	0.9563
587.5	17.02	0	A_G	0.9563
581.6	17.19	10.22	A_U	0.9563
580.7	17.22	1.804	B_U	0.9563
576.3	17.35	0	B_G	0.9563
570.4	17.53	0.9549	B_U	0.9563
566.3	17.66	0.1244	A_U	0.9563
560.3	17.85	0	B_G	0.9563
551.2	18.14	0.6581	B_U	0.9563
550.1	18.18	0	A_G	0.9563
548.6	18.23	0	B_G	0.9563
544.4	18.37	0.0485	A_U	0.9563
538.3	18.58	0	A_G	0.9563
528.5	18.92	0.55	B_U	0.9563
527.8	18.95	0	B_G	0.9563
521.8	19.16	0	A_G	0.9563
497.8	20.09	0	A_G	0.9563
494.4	20.23	0.2388	A_U	0.9563
483.8	20.67	5.802	B_U	0.9563
473.1	21.14	0	B_G	0.9563
471.9	21.19	0.5483	B_U	0.9563
460.1	21.74	2.693	B_U	0.9563
455.3	21.96	0.0086	A_U	0.9563
444.5	22.5	0	A_G	0.9563
419.6	23.83	3.301	B_U	0.9563
413.4	24.19	0	A_G	0.9563
413.4	24.19	0	B_G	0.9563
404.5	24.72	0	B_G	0.9563
399.1	25.05	0.9664	A_U	0.9563
399	25.06	0	B_G	0.9563
392.1	25.5	0.7899	A_U	0.9563
366.8	27.27	0	A_G	0.9563
356	28.09	1.068	A_U	0.9563
349.7	28.6	0.476	B_U	0.9563
347.3	28.79	0	B_G	0.9563
341.7	29.26	0.3854	A_U	0.9563
328	30.49	0	A_G	0.9563
324.5	30.82	3.592	B_U	0.9563
320.9	31.16	6.956	A_U	0.9563
317.4	31.5	8.085	B_U	0.9563
314.7	31.77	0.5273	A_U	0.9563
308.2	32.45	0	B_G	0.9563
306.1	32.66	0	A_G	0.9563
300.6	33.27	0	B_G	0.9563
265.6	37.66	0	B_G	0.9563
252.2	39.65	0.0305	A_U	0.9563
233.6	42.81	0.0512	A_U	0.9563
233.5	42.83	0	B_G	0.9563
231.7	43.17	0	A_G	0.9563
214.2	46.69	0	A_G	0.9563
187.6	53.31	0	B_G	0.9563
187.2	53.41	0.0226	A_U	0.9563
172.9	57.83	0	B_G	0.9563
167.4	59.73	3.025	A_U	0.9563
166.9	59.9	6.778	B_U	0.9563
158.9	62.93	0	B_G	0.9563
122.5	81.66	0.001	A_U	0.9563
108.5	92.12	0.6863	A_U	0.9563
97.1	103	0	B_G	0.9563
71.66	139.5	0	B_G	0.9563
63.23	158.1	3.919	A_U	0.9563
62.02	161.2	0	B_G	0.9563
32.44	308.2	0.0969	A_U	0.9563
25.32	395	0.6705	A_U	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