NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	0.0199	A	0.9597
3138	3.187	5.525	A	0.9597
3135	3.189	50.97	A	0.9597
3135	3.189	0.6424	A	0.9597
3113	3.212	0.0482	A	0.9597
3113	3.212	44.62	A	0.9597
3109	3.217	0.251	A	0.9597
3109	3.217	105.2	A	0.9597
3099	3.227	30.02	A	0.9597
3099	3.227	0.0365	A	0.9597
3097	3.229	0.0347	A	0.9597
3096	3.229	6.262	A	0.9597
3093	3.233	0.0002	A	0.9597
3093	3.234	26.72	A	0.9597
3092	3.234	29.32	A	0.9597
3091	3.235	0.0587	A	0.9597
3089	3.238	0.0029	A	0.9597
3088	3.238	5.035	A	0.9597
3084	3.242	0.0035	A	0.9597
3084	3.242	28.15	A	0.9597
3074	3.253	0.1228	A	0.9597
3074	3.253	73.83	A	0.9597
3072	3.255	68.98	A	0.9597
3072	3.255	0.0204	A	0.9597
3063	3.265	0.1209	A	0.9597
3063	3.265	35.61	A	0.9597
3059	3.269	0.0272	A	0.9597
3059	3.269	1.57	A	0.9597
3058	3.27	1.073	A	0.9597
3058	3.27	0.0194	A	0.9597
1619	6.178	0.0001	A	0.9691
1618	6.179	0.3024	A	0.9691
1612	6.203	0.0042	A	0.9691
1612	6.203	1.546	A	0.9691
1610	6.21	0.0003	A	0.9691
1609	6.215	2.608	A	0.9691
1603	6.237	0.0675	A	0.9691
1601	6.246	11.43	A	0.9691
1600	6.25	15.25	A	0.9691
1599	6.254	0.024	A	0.9691
1589	6.291	0.0042	A	0.9691
1583	6.317	0.3839	A	0.9691
1583	6.318	0	A	0.9691
1579	6.334	1.532	A	0.9691
1576	6.346	0.0073	A	0.9691
1571	6.364	1.872	A	0.9691
1569	6.372	0.0088	A	0.9691
1551	6.449	13.55	A	0.9691
1530	6.537	0.0011	A	0.9691
1527	6.549	19.81	A	0.9691
1503	6.652	50.93	A	0.9691
1503	6.655	0.0566	A	0.9691
1500	6.667	22.59	A	0.9691
1497	6.679	0.0601	A	0.9691
1494	6.692	18.91	A	0.9691
1481	6.752	0.0175	A	0.9691
1470	6.804	0.0021	A	0.9691
1461	6.843	0.0124	A	0.9691
1457	6.865	3.12	A	0.9691
1454	6.879	17.55	A	0.9691
1449	6.901	0.0001	A	0.9691
1443	6.932	0.0054	A	0.9691
1442	6.936	0.6375	A	0.9691
1437	6.959	0.131	A	0.9691
1432	6.984	184.9	A	0.9691
1414	7.071	21.75	A	0.9691
1403	7.128	40.16	A	0.9691
1398	7.156	0.0253	A	0.9691
1382	7.238	0.004	A	0.9691
1353	7.389	12.6	A	0.9691
1349	7.412	0.0047	A	0.9691
1347	7.423	2.755	A	0.9691
1343	7.444	0.0109	A	0.9691
1342	7.454	2.355	A	0.9691
1338	7.472	0.0092	A	0.9691
1337	7.478	1.385	A	0.9691
1331	7.513	0.0007	A	0.9691
1330	7.518	0.3926	A	0.9691
1327	7.534	0.0001	A	0.9691
1320	7.573	3.194	A	0.9691
1318	7.587	7.303	A	0.9691
1315	7.605	0	A	0.9691
1312	7.622	0.0068	A	0.9691
1307	7.649	0.0018	A	0.9691
1306	7.655	1.557	A	0.9691
1300	7.693	10.83	A	0.9691
1296	7.716	0.0174	A	0.9691
1291	7.747	2.11	A	0.9691
1278	7.827	0.0135	A	0.9691
1274	7.852	4.714	A	0.9691
1267	7.892	0.0045	A	0.9691
1259	7.943	0.0028	A	0.9691
1249	8.004	6.127	A	0.9691
1245	8.031	1.828	A	0.9691
1244	8.042	0.0224	A	0.9691
1239	8.071	0.0046	A	0.9691
1238	8.076	0.922	A	0.9691
1229	8.137	0.0023	A	0.9691
1224	8.169	5.209	A	0.9691
1214	8.237	7.84	A	0.9691
1214	8.239	0.0009	A	0.9691
1201	8.328	0.0005	A	0.9691
1197	8.356	1.624	A	0.9691
1177	8.499	6.592	A	0.9691
1176	8.5	0.0039	A	0.9691
1171	8.541	1.413	A	0.9691
1166	8.573	0	A	0.9691
1164	8.593	0.1178	A	0.9691
1163	8.601	0.0001	A	0.9691
1131	8.845	0.0016	A	0.9691
1130	8.847	0.5995	A	0.9691
1117	8.952	0.0209	A	0.9691
1115	8.966	5.073	A	0.9691
1108	9.028	1.007	A	0.9691
1107	9.034	0.005	A	0.9691
1104	9.057	3.796	A	0.9691
1096	9.128	0.0001	A	0.9691
1080	9.256	0.0019	A	0.9794
1076	9.295	3.627	A	0.9794
1073	9.319	0.0085	A	0.9794
1073	9.322	3.591	A	0.9794
1064	9.399	7.469	A	0.9794
1064	9.403	0	A	0.9794
1046	9.564	4.354	A	0.9794
1035	9.666	0.0071	A	0.9794
1007	9.927	2.08	A	0.9794
1007	9.933	0.0008	A	0.9794
999.6	10	2.635	A	0.9794
998.4	10.02	0	A	0.9794
991.8	10.08	1.096	A	0.9794
958.9	10.43	0	A	0.9794
958.8	10.43	0.0006	A	0.9794
953	10.49	0.001	A	0.9794
953	10.49	0.0036	A	0.9794
939.8	10.64	0.4029	A	0.9794
939.5	10.64	0.0182	A	0.9794
936.6	10.68	0.003	A	0.9794
920.1	10.87	3.174	A	0.9794
919.9	10.87	0.0256	A	0.9794
910.2	10.99	0.0144	A	0.9794
907.3	11.02	0.0317	A	0.9794
904.1	11.06	0.0286	A	0.9794
903.5	11.07	0.1524	A	0.9794
897.2	11.15	5.916	A	0.9794
867.1	11.53	0.0812	A	0.9794
866.6	11.54	0.0472	A	0.9794
856.7	11.67	0.7605	A	0.9794
852.5	11.73	0.0283	A	0.9794
852.2	11.73	0.0001	A	0.9794
852	11.74	0.0025	A	0.9794
850.5	11.76	3.452	A	0.9794
849.7	11.77	0.0701	A	0.9794
832.8	12.01	0.279	A	0.9794
827.3	12.09	0.659	A	0.9794
825.3	12.12	0.0282	A	0.9794
807.1	12.39	74.89	A	0.9794
805.5	12.41	0.1445	A	0.9794
801.3	12.48	0.0312	A	0.9794
798.8	12.52	30.72	A	0.9794
792.8	12.61	0.1293	A	0.9794
785	12.74	27.54	A	0.9794
782.7	12.78	5.898	A	0.9794
779.9	12.82	0.3765	A	0.9794
766.4	13.05	1.702	A	0.9794
765.4	13.06	0.0533	A	0.9794
759.6	13.16	0.9049	A	0.9794
759.1	13.17	0.0481	A	0.9794
756.3	13.22	11.63	A	0.9794
754	13.26	0.5381	A	0.9794
753.9	13.26	146.4	A	0.9794
753	13.28	1.088	A	0.9794
745.4	13.42	0.3121	A	0.9794
744.2	13.44	3.027	A	0.9794
723.5	13.82	0.8134	A	0.9794
723.2	13.83	0.3228	A	0.9794
712.5	14.04	4.657	A	0.9794
712.1	14.04	27.36	A	0.9794
711.3	14.06	2.23	A	0.9794
710.8	14.07	1.693	A	0.9794
701.6	14.25	0.0539	A	0.9794
694.7	14.39	4.941	A	0.9794
694	14.41	1.46	A	0.9794
692.2	14.45	0.1304	A	0.9794
679.8	14.71	1.206	A	0.9794
678.6	14.74	0.0411	A	0.9794
674	14.84	0.0066	A	0.9794
673.1	14.86	0.2906	A	0.9794
648.3	15.43	1.44	A	0.9794
637.8	15.68	0.064	A	0.9794
635.1	15.75	1.851	A	0.9794
628.5	15.91	0.023	A	0.9794
625.4	15.99	1.166	A	0.9794
623.3	16.04	0.0008	A	0.9794
620.3	16.12	6.271	A	0.9794
615.6	16.24	0.0091	A	0.9794
615.5	16.25	0.0041	A	0.9794
608.3	16.44	0.3762	A	0.9794
606.9	16.48	0.0001	A	0.9794
565.2	17.69	1.444	A	0.9794
557.5	17.94	8.18	A	0.9794
556.2	17.98	11.18	A	0.9794
555.3	18.01	0.0178	A	0.9794
550.3	18.17	0.0646	A	0.9794
543.3	18.41	0.1372	A	0.9794
543.1	18.41	8.94	A	0.9794
541.1	18.48	1.591	A	0.9794
538.5	18.57	2.299	A	0.9794
522.8	19.13	0.7919	A	0.9794
516	19.38	0.0017	A	0.9794
504.5	19.82	12.73	A	0.9794
492.7	20.3	0.0013	A	0.9794
473	21.14	0.0016	A	0.9794
464.9	21.51	8.444	A	0.9794
463.3	21.58	0.1015	A	0.9794
455.7	21.94	0.0103	A	0.9794
447.7	22.34	0.1894	A	0.9794
438.7	22.79	1.947	A	0.9794
438.4	22.81	0.6254	A	0.9794
435.4	22.96	0.0006	A	0.9794
431.2	23.19	0.0804	A	0.9794
425.8	23.48	1.489	A	0.9794
415.6	24.06	1.783	A	0.9794
408.2	24.5	0.108	A	0.9794
406.8	24.58	0.0751	A	0.9794
405.1	24.68	2.421	A	0.9794
403.5	24.78	0.0011	A	0.9794
391	25.58	0.1661	A	0.9794
390	25.64	0.9795	A	0.9794
377	26.53	0.0585	A	0.9794
339.6	29.45	0.022	A	0.9794
318.5	31.4	0.4346	A	0.9794
306.9	32.58	0.0017	A	0.9794
304.5	32.84	0.0578	A	0.9794
296.8	33.69	0.6969	A	0.9794
286	34.96	0.3171	A	0.9794
281.9	35.47	0.0887	A	0.9794
273.1	36.62	0.0022	A	0.9794
271.2	36.88	0.0036	A	0.9794
265.6	37.65	0.0332	A	0.9794
224.6	44.53	0.0178	A	0.9794
220.8	45.29	0.0117	A	0.9794
202.4	49.41	0.0164	A	0.9794
198.9	50.28	1.515	A	0.9794
165.1	60.56	0.0322	A	0.9794
157.1	63.66	0.0198	A	0.9794
142.8	70.02	0.0752	A	0.9794
137.7	72.64	0.0028	A	0.9794
128.8	77.62	0.003	A	0.9794
127.8	78.25	0.0001	A	0.9794
126	79.39	0.0095	A	0.9794
103.9	96.28	1.371	A	0.9794
82.09	121.8	0.0142	A	0.9794
74.35	134.5	0.9115	A	0.9794
69.68	143.5	0.0052	A	0.9794
69.47	143.9	0.0042	A	0.9794
68.77	145.4	0.3946	A	0.9794
46.78	213.8	0.0438	A	0.9794
41.09	243.4	0.0013	A	0.9794
38.22	261.6	0.0179	A	0.9794
26.88	372	0.0771	A	0.9794
11.39	878.3	0.0002	A	0.9794
9.931	1007	0.0002	A	0.9794
6.714	1489	0.0013	A	0.9794
3.215	3110	0.002	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