NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3072	3.256	71.8	A₁	0.9595
3071	3.256	189	A₁	0.9595
3071	3.257	91.3	B₂	0.9595
3070	3.258	59.1	B₂	0.9595
3070	3.258	1.23	A₁	0.9595
3070	3.258	73.6	B₂	0.9595
3055	3.274	11.7	A₁	0.9595
3054	3.274	37	B₂	0.9595
3053	3.276	3.73	A₁	0.9595
3051	3.277	24.7	B₂	0.9595
3051	3.277	23.6	A₁	0.9595
3050	3.278	3.46	A₁	0.9595
3050	3.278	6.6	B₂	0.9595
3049	3.279	14.5	A₁	0.9595
3049	3.28	1.93	B₂	0.9595
3048	3.28	8.33	B₂	0.9595
3048	3.281	0.0776	A₁	0.9595
3047	3.282	2.78	B₂	0.9595
3047	3.282	0.707	A₁	0.9595
1600	6.252	7.67	A₁	0.9523
1592	6.28	20.4	B₂	0.9523
1581	6.327	15.6	A₁	0.9523
1580	6.329	0.0717	B₂	0.9523
1579	6.333	2.8	A₁	0.9523
1570	6.369	4.94	A₁	0.9523
1570	6.371	6.71	B₂	0.9523
1560	6.412	0.0163	A₁	0.9523
1557	6.424	4.8	A₁	0.9523
1556	6.427	0.811	B₂	0.9523
1549	6.455	6.25	B₂	0.9523
1540	6.495	0.0217	B₂	0.9523
1535	6.513	0.0378	A₁	0.9523
1524	6.561	0.423	A₁	0.9523
1520	6.58	0.0573	B₂	0.9523
1500	6.668	3.46	A₁	0.9523
1485	6.733	13.8	B₂	0.9523
1483	6.742	1.83	B₂	0.9523
1477	6.771	0.903	B₂	0.9523
1473	6.789	1.29	A₁	0.9523
1467	6.815	1.58	A₁	0.9523
1458	6.859	2.69	B₂	0.9523
1454	6.877	0.251	A₁	0.9523
1448	6.908	1.27	B₂	0.9523
1443	6.931	1.73	A₁	0.9523
1440	6.943	2.64	B₂	0.9523
1439	6.95	0.516	A₁	0.9523
1428	7.003	0.0168	A₁	0.9523
1423	7.026	0.0588	B₂	0.9523
1415	7.067	0.623	B₂	0.9523
1414	7.07	0.97	A₁	0.9523
1410	7.091	1.46	B₂	0.9523
1409	7.098	0.986	A₁	0.9523
1394	7.172	0.234	B₂	0.9523
1391	7.187	1.54	A₁	0.9523
1385	7.22	0.007	A₁	0.9523
1384	7.223	0.467	B₂	0.9523
1380	7.248	0.582	A₁	0.9523
1379	7.252	0.977	B₂	0.9523
1377	7.262	0.393	B₂	0.9523
1374	7.278	2.26	B₂	0.9523
1367	7.313	0.115	B₂	0.9523
1364	7.332	7.9	A₁	0.9523
1361	7.345	6.88	A₁	0.9523
1356	7.373	0.475	B₂	0.9523
1352	7.398	0.429	A₁	0.9523
1346	7.428	0.443	B₂	0.9523
1341	7.456	0.321	A₁	0.9523
1332	7.508	0.0165	A₁	0.9523
1329	7.526	2.66	B₂	0.9523
1323	7.561	4.93	B₂	0.9523
1319	7.579	0.959	A₁	0.9523
1306	7.656	3.21	B₂	0.9523
1304	7.667	5.33	A₁	0.9523
1291	7.747	0.184	A₁	0.9523
1285	7.785	9.93	B₂	0.9523
1273	7.855	2.85	A₁	0.9523
1272	7.86	11.3	B₂	0.9523
1266	7.897	0.318	B₂	0.9523
1264	7.909	4.82	A₁	0.9523
1259	7.944	2.6	A₁	0.9523
1247	8.021	0.0457	B₂	0.9523
1241	8.061	6.81	A₁	0.9523
1219	8.202	1.25	B₂	0.9523
1213	8.242	2.63	A₁	0.9523
1213	8.244	0.385	B₂	0.9523
1201	8.323	8.23	A₁	0.9523
1190	8.404	1.94	B₂	0.9523
1186	8.434	2.4	A₁	0.9523
1183	8.452	4.58	A₁	0.9523
1181	8.467	1.33	B₂	0.9523
1170	8.548	1.06	B₂	0.9523
1169	8.556	0.0559	A₁	0.9523
1151	8.686	3.15	B₂	0.9523
1148	8.709	7.37	B₂	0.9523
1148	8.713	0.644	A₁	0.9523
1139	8.782	0.0883	B₂	0.9523
1123	8.904	3.31	B₂	0.9523
1119	8.938	0.271	A₁	0.9523
1109	9.018	1.14	A₁	0.9523
1090	9.175	1.14	B₂	0.9523
1079	9.264	0.481	A₁	0.9523
1065	9.386	0.302	B₂	0.9523
1028	9.732	5.18	A₁	0.9563
1023	9.776	0.818	A₁	0.9563
1003	9.968	0.214	B₂	0.9563
983.6	10.17	0.298	A₁	0.9563
981.2	10.19	3.88	B₂	0.9563
973.6	10.27	0.0045	B₁	0.9563
972.2	10.29	0	A₂	0.9563
971.2	10.3	0.0689	A₁	0.9563
970.3	10.31	0.0176	B₁	0.9563
969.3	10.32	0.0046	B₁	0.9563
968.2	10.33	0	A₂	0.9563
954.2	10.48	0	A₂	0.9563
934.2	10.7	0.42	B₂	0.9563
907.8	11.02	0.0575	B₂	0.9563
899.9	11.11	196	B₁	0.9563
895.7	11.16	0	A₂	0.9563
894.2	11.18	0.185	A₁	0.9563
892.8	11.2	25.9	B₁	0.9563
886.9	11.28	0	A₂	0.9563
882.5	11.33	1.25	B₁	0.9563
855.8	11.68	0.768	A₁	0.9563
855.7	11.69	10.3	B₁	0.9563
848	11.79	0	A₂	0.9563
847.3	11.8	1.47	B₂	0.9563
840	11.91	1.82	A₁	0.9563
830.3	12.04	0.837	B₂	0.9563
818.4	12.22	24.7	B₁	0.9563
812.9	12.3	0	A₂	0.9563
803.8	12.44	0.9	B₂	0.9563
799.3	12.51	0.395	B₁	0.9563
793.9	12.6	0.128	A₁	0.9563
790.5	12.65	0	A₂	0.9563
782.9	12.77	11.1	B₁	0.9563
780.6	12.81	15.5	B₁	0.9563
776.2	12.88	0	A₂	0.9563
775.5	12.89	0.43	A₁	0.9563
775	12.9	0.586	B₁	0.9563
771.1	12.97	0	A₂	0.9563
766.7	13.04	0.605	B₂	0.9563
766.4	13.05	0	B₁	0.9563
763.3	13.1	0	A₂	0.9563
748.6	13.36	0	A₂	0.9563
748.6	13.36	0.0111	B₂	0.9563
744.1	13.44	4.99	B₁	0.9563
730.3	13.69	1.32	A₁	0.9563
724.9	13.79	1.43	B₁	0.9563
717	13.95	0.0592	B₂	0.9563
708.8	14.11	0	A₂	0.9563
708.3	14.12	6.83	B₁	0.9563
706.6	14.15	0.104	A₁	0.9563
696.8	14.35	0	A₂	0.9563
692.2	14.45	0.0201	B₁	0.9563
684.6	14.61	0.203	B₁	0.9563
680.9	14.69	0.552	A₁	0.9563
657.6	15.21	0	A₂	0.9563
657.3	15.21	0.115	B₂	0.9563
651.6	15.35	0.806	B₂	0.9563
643	15.55	0.174	A₁	0.9563
629.8	15.88	2.06	A₁	0.9563
620.6	16.11	2.15	B₂	0.9563
620.1	16.13	0.0043	A₁	0.9563
613.2	16.31	0.0209	B₁	0.9563
608	16.45	0.0162	B₁	0.9563
607.9	16.45	0	A₂	0.9563
602	16.61	9.51	B₁	0.9563
597.8	16.73	0	A₂	0.9563
594.8	16.81	0.0111	B₂	0.9563
590.7	16.93	0.0754	A₁	0.9563
577.1	17.33	2.69	B₁	0.9563
574.8	17.4	0	A₂	0.9563
564	17.73	6.04	B₁	0.9563
560.8	17.83	0	A₂	0.9563
560.1	17.85	0.291	B₂	0.9563
557.9	17.92	9.14	B₁	0.9563
556.2	17.98	0.203	B₂	0.9563
550.6	18.16	0	A₂	0.9563
545.1	18.35	0.117	A₁	0.9563
528.8	18.91	0.0003	B₁	0.9563
526.2	19	0.627	A₁	0.9563
526	19.01	0.0148	B₂	0.9563
517.4	19.33	0.506	B₂	0.9563
489.4	20.43	1.27	B₂	0.9563
485.4	20.6	0	A₂	0.9563
483.4	20.69	2.56	A₁	0.9563
479.4	20.86	0.159	A₁	0.9563
466.6	21.43	0.168	B₂	0.9563
454.7	21.99	0.0095	B₁	0.9563
445.1	22.46	0	A₂	0.9563
442.5	22.6	0.0342	A₁	0.9563
415.6	24.06	0.0061	B₂	0.9563
404.9	24.7	0.0973	B₁	0.9563
400.2	24.99	0.386	A₁	0.9563
393.4	25.42	0	A₂	0.9563
391.9	25.52	1.46	B₁	0.9563
385.9	25.91	0	A₂	0.9563
376.6	26.56	0.592	B₁	0.9563
370.9	26.96	0.0532	A₁	0.9563
365.8	27.34	0.0218	B₁	0.9563
357.7	27.96	0	A₂	0.9563
342.5	29.2	0.87	B₂	0.9563
326.3	30.64	0	A₂	0.9563
326.2	30.66	0.0247	B₁	0.9563
325.7	30.7	0.155	B₂	0.9563
304	32.89	0.073	A₁	0.9563
292.3	34.21	0	A₂	0.9563
290.1	34.48	0.0019	B₁	0.9563
271.8	36.8	5.6	A₁	0.9563
259.9	38.47	0.277	B₁	0.9563
247.9	40.33	0	A₂	0.9563
243.6	41.06	0.186	B₂	0.9563
231.1	43.27	0.0055	A₁	0.9563
230.8	43.33	0	A₂	0.9563
227.1	44.04	4.61	B₁	0.9563
216.3	46.23	4.87	B₂	0.9563
214.5	46.62	0.523	B₁	0.9563
187.2	53.42	0	A₂	0.9563
172	58.12	0.889	B₁	0.9563
143	69.95	0.0109	B₁	0.9563
132.3	75.59	0	A₂	0.9563
119.5	83.66	0	A₂	0.9563
114.9	87.06	0.0231	B₁	0.9563
84.42	118.5	0.119	B₁	0.9563
71.02	140.8	0	A₂	0.9563
51.55	194	1.84	B₁	0.9563
39.06	256	0	A₂	0.9563
32.52	307.5	0.191	B₁	0.9563

Vibrations

Note(s):

#Becke3lyp/4-31G scfcyc=256 freq geom=check guess=check

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