NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.222	14.8	A'	0.9595
3102	3.223	33.2	A'	0.9595
3092	3.234	28.2	A'	0.9595
3083	3.243	70.3	A'	0.9595
3080	3.247	48.2	A'	0.9595
3077	3.25	4.8	A'	0.9595
3076	3.251	0.926	A'	0.9595
3070	3.258	60.2	A'	0.9595
3069	3.259	17.8	A'	0.9595
3068	3.259	34.6	A'	0.9595
3061	3.267	7.21	A'	0.9595
3055	3.273	2.13	A'	0.9595
3055	3.274	36.3	A'	0.9595
3053	3.276	0.85	A'	0.9595
3051	3.278	3.4	A'	0.9595
3049	3.28	22	A'	0.9595
3048	3.28	6.21	A'	0.9595
3047	3.282	1.59	A'	0.9595
3045	3.284	5.79	A'	0.9595
3045	3.284	1.05	A'	0.9595
1609	6.216	1.02	A'	0.9523
1606	6.229	5.75	A'	0.9523
1602	6.244	0.865	A'	0.9523
1592	6.28	2.32	A'	0.9523
1588	6.299	7.44	A'	0.9523
1582	6.323	0.929	A'	0.9523
1569	6.375	1.77	A'	0.9523
1561	6.407	4.1	A'	0.9523
1533	6.525	1.77	A'	0.9523
1531	6.53	2.41	A'	0.9523
1515	6.602	2.33	A'	0.9523
1509	6.625	0.232	A'	0.9523
1480	6.758	17.2	A'	0.9523
1472	6.793	0.1	A'	0.9523
1460	6.848	9.17	A'	0.9523
1453	6.884	12	A'	0.9523
1440	6.943	1.82	A'	0.9523
1423	7.027	0.42	A'	0.9523
1419	7.046	0.715	A'	0.9523
1415	7.066	3.78	A'	0.9523
1403	7.127	0.212	A'	0.9523
1386	7.217	0.594	A'	0.9523
1377	7.262	0.204	A'	0.9523
1371	7.292	0.212	A'	0.9523
1360	7.352	0.707	A'	0.9523
1343	7.445	17.5	A'	0.9523
1342	7.454	0.445	A'	0.9523
1326	7.543	0.406	A'	0.9523
1316	7.599	2.4	A'	0.9523
1308	7.645	0.616	A'	0.9523
1297	7.708	1.74	A'	0.9523
1290	7.75	1.59	A'	0.9523
1283	7.796	1.13	A'	0.9523
1281	7.804	0.135	A'	0.9523
1265	7.907	2.37	A'	0.9523
1263	7.918	8.33	A'	0.9523
1246	8.028	3.3	A'	0.9523
1234	8.106	7.9	A'	0.9523
1222	8.181	5.93	A'	0.9523
1212	8.25	5.88	A'	0.9523
1205	8.297	0.633	A'	0.9523
1194	8.375	2.25	A'	0.9523
1192	8.387	0.803	A'	0.9523
1177	8.499	0.625	A'	0.9523
1173	8.528	3.17	A'	0.9523
1166	8.576	0.0485	A'	0.9523
1160	8.622	0.0996	A'	0.9523
1153	8.672	6.37	A'	0.9523
1145	8.736	1.14	A'	0.9523
1127	8.869	2.07	A'	0.9523
1101	9.084	1.64	A'	0.9523
1066	9.384	0.521	A'	0.9523
1038	9.636	2.75	A'	0.9563
1004	9.96	1.76	A'	0.9563
993.2	10.07	0.466	A'	0.9563
987.6	10.13	0.0051	A"	0.9563
985.2	10.15	0.0009	A"	0.9563
980.9	10.19	1.35	A'	0.9563
973.5	10.27	0.0594	A"	0.9563
963.6	10.38	0.0567	A"	0.9563
958.3	10.43	1.2	A"	0.9563
954.8	10.47	4.04	A"	0.9563
941.3	10.62	5.92	A"	0.9563
926.4	10.8	1.58	A'	0.9563
909.7	10.99	24.2	A"	0.9563
901.5	11.09	55.1	A"	0.9563
897.6	11.14	12.5	A"	0.9563
886.6	11.28	1.56	A'	0.9563
877.7	11.39	38.1	A"	0.9563
872.1	11.47	8.12	A"	0.9563
870.3	11.49	11.4	A'	0.9563
866.5	11.54	0.0174	A"	0.9563
847.4	11.8	2.05	A'	0.9563
846.4	11.81	0.0272	A"	0.9563
842.1	11.88	0.229	A"	0.9563
810.6	12.34	1.3	A'	0.9563
807.3	12.39	30.7	A"	0.9563
805.2	12.42	24.4	A"	0.9563
798	12.53	1.1	A"	0.9563
785.2	12.74	7.33	A'	0.9563
777.1	12.87	0.0848	A'	0.9563
774.4	12.91	3.09	A"	0.9563
766.5	13.05	0.0001	A"	0.9563
754.6	13.25	0.0203	A"	0.9563
747.9	13.37	0.313	A'	0.9563
743.4	13.45	38.6	A"	0.9563
741.6	13.48	11.8	A"	0.9563
737.8	13.55	20.8	A"	0.9563
725.3	13.79	1.23	A'	0.9563
706	14.16	6.39	A"	0.9563
704.8	14.19	6.41	A'	0.9563
698.2	14.32	8.32	A'	0.9563
674	14.84	5.7	A"	0.9563
660	15.15	3.23	A'	0.9563
637.6	15.68	0.764	A'	0.9563
629.2	15.89	6.08	A'	0.9563
611	16.37	0.0925	A"	0.9563
578.8	17.28	1.61	A"	0.9563
576.8	17.34	0.538	A'	0.9563
557.9	17.93	9.03	A'	0.9563
547.9	18.25	4.34	A"	0.9563
542.2	18.44	2.88	A'	0.9563
531.2	18.82	0.284	A"	0.9563
526	19.01	0.279	A"	0.9563
508.6	19.66	4.26	A'	0.9563
498.5	20.06	0.186	A'	0.9563
492.8	20.29	0.22	A'	0.9563
483.1	20.7	0.0496	A"	0.9563
466	21.46	10.5	A"	0.9563
456.5	21.91	5.79	A"	0.9563
453.6	22.04	5.71	A'	0.9563
442	22.63	2.05	A'	0.9563
420.3	23.79	1.18	A"	0.9563
416.6	24	1.34	A"	0.9563
399.9	25.01	0.338	A'	0.9563
386	25.91	0.413	A"	0.9563
344.3	29.05	0.13	A"	0.9563
343.8	29.08	1.01	A'	0.9563
318.9	31.36	1.24	A"	0.9563
310.1	32.24	2.74	A'	0.9563
281.6	35.51	1.89	A"	0.9563
255.7	39.11	0.569	A"	0.9563
225.4	44.36	0.0106	A'	0.9563
219.5	45.56	1.29	A"	0.9563
201.6	49.59	0.309	A"	0.9563
183.6	54.48	0.112	A'	0.9563
183.4	54.53	0.0154	A"	0.9563
127	78.74	0.0584	A'	0.9563
126.9	78.79	0.466	A"	0.9563
105.8	94.51	0.52	A"	0.9563
92.85	107.7	0.104	A"	0.9563
66.25	150.9	0.216	A"	0.9563
58.87	169.9	0.127	A'	0.9563
50.14	199.4	0.0567	A"	0.9563
31	322.6	0.016	A"	0.9563
16.43	608.5	0.054	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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