NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3054	3.274	0	A_G	0.9595
3054	3.275	581.6	B_U	0.9595
3053	3.276	296.6	B_U	0.9595
3053	3.276	0	A_G	0.9595
3051	3.277	0	A_G	0.9595
3051	3.277	85.2	B_U	0.9595
3040	3.289	0	A_G	0.9595
3040	3.289	139.1	B_U	0.9595
3036	3.294	0	A_G	0.9595
3035	3.294	2.111	B_U	0.9595
3034	3.296	16.94	B_U	0.9595
3034	3.296	0	A_G	0.9595
3033	3.297	0	A_G	0.9595
3033	3.298	46.24	B_U	0.9595
3030	3.301	0	A_G	0.9595
3030	3.301	99.62	B_U	0.9595
3028	3.302	0	A_G	0.9595
3028	3.302	4.437	B_U	0.9595
3027	3.304	0	A_G	0.9595
3027	3.304	5.376	B_U	0.9595
1595	6.269	31.48	B_U	0.9523
1594	6.273	0	A_G	0.9523
1586	6.306	0	A_G	0.9523
1579	6.332	217.7	B_U	0.9523
1574	6.355	190.3	B_U	0.9523
1571	6.365	0	A_G	0.9523
1564	6.395	0	A_G	0.9523
1561	6.406	17.64	B_U	0.9523
1559	6.415	0	A_G	0.9523
1556	6.429	19.81	B_U	0.9523
1547	6.464	0	A_G	0.9523
1534	6.518	164.5	B_U	0.9523
1528	6.542	0	A_G	0.9523
1526	6.553	35.06	B_U	0.9523
1517	6.594	0	A_G	0.9523
1514	6.604	123.7	B_U	0.9523
1494	6.692	0	A_G	0.9523
1484	6.739	0	A_G	0.9523
1479	6.759	0.3731	B_U	0.9523
1476	6.777	0	A_G	0.9523
1468	6.811	7.854	B_U	0.9523
1460	6.849	29.77	B_U	0.9523
1459	6.853	0	A_G	0.9523
1450	6.898	0	A_G	0.9523
1445	6.918	26.68	B_U	0.9523
1442	6.936	46.78	B_U	0.9523
1429	7	12.94	B_U	0.9523
1429	7	0	A_G	0.9523
1428	7.005	27.67	B_U	0.9523
1418	7.05	0	A_G	0.9523
1417	7.058	0	A_G	0.9523
1407	7.106	0	A_G	0.9523
1406	7.113	37.04	B_U	0.9523
1400	7.144	0	A_G	0.9523
1398	7.151	125.4	B_U	0.9523
1394	7.176	61.15	B_U	0.9523
1390	7.193	0	A_G	0.9523
1385	7.218	3.208	B_U	0.9523
1379	7.251	1.021	B_U	0.9523
1375	7.275	0	A_G	0.9523
1372	7.29	3.814	B_U	0.9523
1369	7.303	0	A_G	0.9523
1363	7.337	0	A_G	0.9523
1357	7.367	0	A_G	0.9523
1357	7.37	28.52	B_U	0.9523
1351	7.404	10.78	B_U	0.9523
1349	7.411	0	A_G	0.9523
1347	7.425	77.41	B_U	0.9523
1343	7.447	0	A_G	0.9523
1338	7.475	8.418	B_U	0.9523
1336	7.484	0	A_G	0.9523
1329	7.523	6.331	B_U	0.9523
1326	7.54	0	A_G	0.9523
1317	7.591	16.4	B_U	0.9523
1317	7.596	0	A_G	0.9523
1310	7.634	2.758	B_U	0.9523
1296	7.715	0	A_G	0.9523
1293	7.733	0	A_G	0.9523
1286	7.776	1034	B_U	0.9523
1280	7.812	0	A_G	0.9523
1272	7.864	46.38	B_U	0.9523
1267	7.895	0	A_G	0.9523
1255	7.969	43.79	B_U	0.9523
1244	8.041	30.36	B_U	0.9523
1234	8.106	0	A_G	0.9523
1229	8.134	0	A_G	0.9523
1217	8.216	12.14	B_U	0.9523
1217	8.217	27.41	B_U	0.9523
1216	8.221	0	A_G	0.9523
1203	8.315	0	A_G	0.9523
1193	8.383	0.4547	B_U	0.9523
1190	8.401	250.9	B_U	0.9523
1179	8.48	0	A_G	0.9523
1176	8.5	0	A_G	0.9523
1173	8.523	0	A_G	0.9523
1172	8.529	35.31	B_U	0.9523
1162	8.609	17.58	B_U	0.9523
1159	8.632	51.78	B_U	0.9523
1157	8.646	0	A_G	0.9523
1144	8.743	4.29	B_U	0.9523
1134	8.818	0	A_G	0.9523
1132	8.834	8.05	B_U	0.9523
1124	8.895	0	A_G	0.9523
1101	9.083	13.89	B_U	0.9523
1079	9.264	0	A_G	0.9523
1067	9.374	15	B_U	0.9523
1064	9.4	0	A_G	0.9523
1047	9.553	7.442	B_U	0.9563
1033	9.681	0	A_G	0.9563
1021	9.799	38.43	B_U	0.9563
1012	9.882	0	A_G	0.9563
987.9	10.12	2.786	B_U	0.9563
959.7	10.42	0	B_G	0.9563
959.6	10.42	0.0026	A_U	0.9563
952	10.5	0.0455	A_U	0.9563
952	10.5	0	B_G	0.9563
936.3	10.68	0	B_G	0.9563
936.3	10.68	0.0016	A_U	0.9563
930.4	10.75	0	A_G	0.9563
916.8	10.91	2.576	B_U	0.9563
908.7	11	0	A_G	0.9563
896.9	11.15	0	A_G	0.9563
892.9	11.2	7.2	B_U	0.9563
878.8	11.38	231.3	A_U	0.9563
878.3	11.39	0	B_G	0.9563
870.7	11.49	0	B_G	0.9563
866.9	11.53	1.838	A_U	0.9563
862	11.6	0	A_G	0.9563
852.6	11.73	32.12	A_U	0.9563
851.7	11.74	0	A_G	0.9563
851	11.75	0.5817	B_U	0.9563
849.2	11.78	0	B_G	0.9563
832.3	12.01	3.447	B_U	0.9563
822	12.17	0	B_G	0.9563
816.2	12.25	26.03	A_U	0.9563
807.3	12.39	0	A_G	0.9563
805.6	12.41	0.0663	A_U	0.9563
800.2	12.5	4.052	B_U	0.9563
797.1	12.54	0	B_G	0.9563
788	12.69	0	B_G	0.9563
783.7	12.76	4.858	A_U	0.9563
776.2	12.88	0	B_G	0.9563
771.5	12.96	11.83	A_U	0.9563
766.6	13.05	0.001	A_U	0.9563
765.6	13.06	0.0706	A_U	0.9563
764.2	13.09	0	B_G	0.9563
761.6	13.13	0	B_G	0.9563
757.2	13.21	1.742	B_U	0.9563
755.6	13.23	0	B_G	0.9563
751	13.31	0	A_G	0.9563
747.6	13.38	3.446	A_U	0.9563
742.6	13.47	1.189	B_U	0.9563
737.9	13.55	1.481	A_U	0.9563
731	13.68	0.9773	B_U	0.9563
725.9	13.78	0	B_G	0.9563
718.1	13.93	0	B_G	0.9563
714.3	14	0	A_G	0.9563
709	14.1	0.2182	A_U	0.9563
707.5	14.13	0	B_G	0.9563
695.4	14.38	0	A_G	0.9563
683.5	14.63	1.892	A_U	0.9563
682.7	14.65	0	B_G	0.9563
676.3	14.79	0	A_G	0.9563
675.8	14.8	2.996	A_U	0.9563
675.2	14.81	0.5832	B_U	0.9563
662.5	15.09	4.39	B_U	0.9563
661.3	15.12	0	A_G	0.9563
638.2	15.67	0	B_G	0.9563
630.5	15.86	4.679	B_U	0.9563
628.7	15.91	0	A_G	0.9563
618.6	16.16	12.28	A_U	0.9563
617.1	16.21	6.477	B_U	0.9563
611.9	16.34	0	B_G	0.9563
610.9	16.37	0	A_G	0.9563
609.3	16.41	1.365	A_U	0.9563
593.5	16.85	2.05	A_U	0.9563
593	16.86	0	B_G	0.9563
587.4	17.02	0	A_G	0.9563
581	17.21	6.372	A_U	0.9563
579.8	17.25	3.236	B_U	0.9563
578	17.3	0	B_G	0.9563
570.4	17.53	1.011	B_U	0.9563
564	17.73	2.061	A_U	0.9563
559.3	17.88	0	B_G	0.9563
550.7	18.16	1.72	B_U	0.9563
550.7	18.16	0	B_G	0.9563
550.3	18.17	0	A_G	0.9563
543.5	18.4	0.026	A_U	0.9563
537.5	18.6	0	A_G	0.9563
528.4	18.92	4.145	B_U	0.9563
525.7	19.02	0	B_G	0.9563
522.1	19.15	0	A_G	0.9563
497.3	20.11	0	A_G	0.9563
496.7	20.13	0.0108	A_U	0.9563
482	20.75	4.978	B_U	0.9563
477.5	20.94	0	B_G	0.9563
471.2	21.22	6.788	B_U	0.9563
459.6	21.76	0.4716	B_U	0.9563
456.6	21.9	0.0196	A_U	0.9563
444.2	22.51	0	A_G	0.9563
419.3	23.85	6.761	B_U	0.9563
412.6	24.24	0	A_G	0.9563
412.4	24.25	0	B_G	0.9563
405.2	24.68	0	B_G	0.9563
394.5	25.35	0.9373	A_U	0.9563
390.7	25.6	0	B_G	0.9563
386.3	25.89	0.4777	A_U	0.9563
366.6	27.28	0	A_G	0.9563
358.5	27.89	0.3763	A_U	0.9563
348.1	28.72	10.2	B_U	0.9563
343.8	29.08	0	B_G	0.9563
340.3	29.39	0.0034	A_U	0.9563
326.7	30.61	0	A_G	0.9563
324.8	30.79	4.331	B_U	0.9563
321.1	31.14	1.51	A_U	0.9563
317.1	31.53	7.497	B_U	0.9563
314.3	31.82	3.187	A_U	0.9563
307	32.58	0	B_G	0.9563
305.9	32.69	0	A_G	0.9563
301.9	33.13	0	B_G	0.9563
264.9	37.74	0	B_G	0.9563
252.8	39.56	0.0752	A_U	0.9563
235.5	42.46	0	B_G	0.9563
231	43.29	0	A_G	0.9563
230.4	43.39	0.0105	A_U	0.9563
213.5	46.85	0	A_G	0.9563
188.1	53.15	0	B_G	0.9563
187.3	53.39	0.1957	A_U	0.9563
173.1	57.76	0	B_G	0.9563
169.7	58.94	1.615	A_U	0.9563
167.2	59.81	9.475	B_U	0.9563
160.5	62.32	0	B_G	0.9563
122.7	81.47	0.2362	A_U	0.9563
108.7	92.01	0.0191	A_U	0.9563
99.15	100.9	0	B_G	0.9563
70.73	141.4	0	B_G	0.9563
64.91	154.1	0.658	A_U	0.9563
62.16	160.9	0	B_G	0.9563
31.56	316.9	0.0839	A_U	0.9563
25.4	393.7	0.0358	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