NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3143	3.181	9.942	A	0.9597
3114	3.211	55.51	A	0.9597
3114	3.212	45.03	B	0.9597
3110	3.216	50.3	A	0.9597
3110	3.216	26.02	B	0.9597
3107	3.219	1.858	A	0.9597
3106	3.22	1.647	B	0.9597
3099	3.226	15.99	B	0.9597
3095	3.231	7.226	A	0.9597
3094	3.233	1.435	A	0.9597
3092	3.234	6.14	B	0.9597
3089	3.237	0.006	B	0.9597
3089	3.237	3.982	A	0.9597
3084	3.243	2.181	A	0.9597
3083	3.244	0.4033	B	0.9597
3073	3.254	0.6675	A	0.9597
3073	3.254	90.53	B	0.9597
3063	3.265	0.8784	B	0.9597
3063	3.265	6.598	A	0.9597
3063	3.265	52.78	A	0.9597
3059	3.269	2.002	A	0.9597
3059	3.269	0.4031	B	0.9597
1615	6.191	2.702	B	0.9691
1615	6.192	0.1615	A	0.9691
1605	6.229	15.47	A	0.9691
1605	6.232	0.0373	B	0.9691
1602	6.241	2.724	B	0.9691
1602	6.242	0.4445	A	0.9691
1600	6.249	15.43	A	0.9691
1596	6.265	23.41	B	0.9691
1589	6.294	0.1448	A	0.9691
1587	6.302	2.978	B	0.9691
1585	6.308	0.4243	B	0.9691
1583	6.316	1.014	A	0.9691
1559	6.416	0.7285	A	0.9691
1551	6.447	1.264	B	0.9691
1541	6.489	0.6416	B	0.9691
1526	6.554	1.058	A	0.9691
1503	6.653	0.6534	B	0.9691
1501	6.664	4.445	A	0.9691
1488	6.722	18.7	B	0.9691
1484	6.736	1.089	A	0.9691
1479	6.762	5.498	B	0.9691
1477	6.77	0.6009	A	0.9691
1464	6.831	18.76	B	0.9691
1453	6.883	10.49	A	0.9691
1445	6.92	0.8343	B	0.9691
1436	6.962	0.0352	A	0.9691
1417	7.056	86.8	B	0.9691
1415	7.067	0.7548	A	0.9691
1400	7.143	0.2345	B	0.9691
1384	7.225	1.117	A	0.9691
1380	7.248	16.94	B	0.9691
1364	7.33	0.0015	A	0.9691
1361	7.346	1.042	B	0.9691
1359	7.357	0.8051	A	0.9691
1353	7.39	2.634	B	0.9691
1344	7.44	0.1009	A	0.9691
1337	7.482	0.312	B	0.9691
1336	7.485	18.56	A	0.9691
1331	7.514	0.0141	B	0.9691
1330	7.522	8.389	A	0.9691
1320	7.578	1.492	B	0.9691
1318	7.586	2.985	B	0.9691
1315	7.605	2.912	A	0.9691
1299	7.698	2.586	B	0.9691
1299	7.699	0.4348	A	0.9691
1282	7.798	0.0399	B	0.9691
1280	7.812	0.7783	A	0.9691
1267	7.895	11.56	A	0.9691
1260	7.935	0.2481	B	0.9691
1253	7.98	0.7149	B	0.9691
1252	7.987	3.958	A	0.9691
1241	8.06	1.655	B	0.9691
1239	8.068	1.34	A	0.9691
1227	8.149	0.388	B	0.9691
1226	8.157	0.5565	A	0.9691
1224	8.169	4.044	B	0.9691
1196	8.358	0.0292	B	0.9691
1185	8.438	0.2034	A	0.9691
1176	8.506	2.395	B	0.9691
1172	8.529	0.512	A	0.9691
1166	8.574	2.689	B	0.9691
1155	8.655	0.6018	A	0.9691
1147	8.717	0.0967	B	0.9691
1139	8.777	0.706	A	0.9691
1121	8.919	5.809	B	0.9691
1121	8.921	0.3692	A	0.9691
1107	9.034	6.473	A	0.9691
1106	9.041	0.0411	B	0.9691
1080	9.261	0.8783	A	0.9794
1078	9.275	0.5626	A	0.9691
1078	9.281	1.253	B	0.9691
1076	9.297	2.13	B	0.9794
1064	9.395	0.1966	A	0.9794
1052	9.51	4.631	B	0.9794
1040	9.617	0.9566	B	0.9794
1006	9.935	0.2232	A	0.9794
1005	9.946	0.6842	A	0.9794
990.9	10.09	0.1568	A	0.9794
957.8	10.44	0.0189	B	0.9794
957.8	10.44	0.001	A	0.9794
942	10.62	0.002	B	0.9794
939.5	10.64	0.7977	B	0.9794
938.1	10.66	0.0454	A	0.9794
934.6	10.7	0.6464	B	0.9794
920.7	10.86	0.0186	A	0.9794
918.7	10.88	0.5517	B	0.9794
902.2	11.08	0.0095	A	0.9794
896.5	11.15	0.0769	B	0.9794
890.3	11.23	2.432	B	0.9794
872.5	11.46	1.538	B	0.9794
866.3	11.54	0.0521	A	0.9794
863.9	11.58	0.2992	A	0.9794
858.8	11.64	0.0117	A	0.9794
848.6	11.78	5.262	B	0.9794
847.2	11.8	0.0009	B	0.9794
845.6	11.83	0.0879	A	0.9794
832.3	12.02	1.511	A	0.9794
810.2	12.34	0.1039	A	0.9794
809	12.36	2.854	B	0.9794
804.8	12.42	0.0031	A	0.9794
801.7	12.47	18.55	B	0.9794
798.5	12.52	30.84	B	0.9794
793.6	12.6	0.2132	A	0.9794
787.5	12.7	53.17	B	0.9794
772.7	12.94	0.8944	B	0.9794
757.3	13.2	0.133	A	0.9794
756.2	13.22	93.65	B	0.9794
755.3	13.24	0.841	A	0.9794
746.5	13.4	46.53	B	0.9794
745.9	13.41	0.755	A	0.9794
739.5	13.52	9.982	B	0.9794
735.3	13.6	0.0779	A	0.9794
732.9	13.64	2.364	B	0.9794
725.7	13.78	0.6569	B	0.9794
722.2	13.85	1.144	B	0.9794
717.5	13.94	0.0803	A	0.9794
710.6	14.07	0.3743	B	0.9794
693.2	14.43	0.0009	A	0.9794
693.2	14.43	3.945	B	0.9794
687.3	14.55	0.0321	A	0.9794
684	14.62	0.0132	A	0.9794
644.1	15.53	11.19	B	0.9794
643.6	15.54	0.0335	A	0.9794
630.8	15.85	0.2125	A	0.9794
625.5	15.99	1.03	B	0.9794
621	16.1	0.4848	B	0.9794
620.8	16.11	0.0833	A	0.9794
617.9	16.18	0.1827	A	0.9794
617.7	16.19	0.6903	B	0.9794
611.6	16.35	0.0108	A	0.9794
609.4	16.41	2.851	B	0.9794
573.9	17.42	2.564	B	0.9794
572.3	17.47	0.0014	A	0.9794
570.4	17.53	1.261	B	0.9794
570	17.55	7.622	B	0.9794
547.2	18.28	0.0033	A	0.9794
546	18.31	18.33	B	0.9794
535.8	18.67	0.0553	B	0.9794
523.9	19.09	0.0049	A	0.9794
518.8	19.27	0.0915	B	0.9794
514.3	19.44	0.1518	A	0.9794
506.8	19.73	0.0221	A	0.9794
499	20.04	4.097	B	0.9794
495.8	20.17	0.4585	B	0.9794
476.3	20.99	0.002	A	0.9794
458.8	21.79	0.7585	B	0.9794
450.5	22.2	0.8181	A	0.9794
442	22.63	1.334	B	0.9794
436.4	22.92	0.0001	A	0.9794
433.4	23.07	0.0667	A	0.9794
422.1	23.69	0.4745	B	0.9794
412.9	24.22	0.1171	A	0.9794
407.1	24.56	0.5796	B	0.9794
384.1	26.04	0.0166	A	0.9794
356.4	28.06	1.055	B	0.9794
338.3	29.56	0.1779	B	0.9794
332.2	30.1	0.0021	A	0.9794
329.9	30.31	0.0755	B	0.9794
318.2	31.43	0.047	B	0.9794
311.9	32.06	0.0045	A	0.9794
300.2	33.31	0.0066	A	0.9794
288.4	34.67	0.4661	B	0.9794
282.8	35.36	0.0973	A	0.9794
271.5	36.84	0.0887	B	0.9794
270.1	37.02	0.0266	B	0.9794
234.4	42.66	0	A	0.9794
198.6	50.36	0.1873	B	0.9794
194.1	51.52	0.0877	A	0.9794
183.3	54.56	0.3642	B	0.9794
147	68.01	0.002	A	0.9794
142.3	70.27	1.181	B	0.9794
123.4	81.06	0.0092	A	0.9794
121.4	82.37	1.262	B	0.9794
114.1	87.64	0.0072	A	0.9794
104.2	95.96	0.1646	A	0.9794
72.5	137.9	0.3766	B	0.9794
71.25	140.4	0.0014	A	0.9794
60.82	164.4	0.368	B	0.9794
33.48	298.7	0.099	B	0.9794
28.6	349.7	0	A	0.9794
10.46	956	0	A	0.9794
7.876	1270	0.0057	B	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