NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	0.723	A₁	0.9595
3107	3.218	65.7	B₂	0.9595
3103	3.223	17.6	B₁	0.9595
3102	3.223	0	A₂	0.9595
3083	3.243	1.47	A₁	0.9595
3083	3.243	153	B₁	0.9595
3082	3.245	0.0144	A₁	0.9595
3080	3.247	6.76	B₂	0.9595
3079	3.248	26.8	B₁	0.9595
3077	3.249	0	A₂	0.9595
3068	3.259	75.2	B₂	0.9595
3068	3.259	0	A₂	0.9595
3063	3.264	0.802	A₁	0.9595
3063	3.265	33.9	B₂	0.9595
3053	3.275	0.0129	A₁	0.9595
3053	3.275	4.85	B₁	0.9595
3049	3.28	20.8	B₂	0.9595
3049	3.28	0	A₂	0.9595
3047	3.282	0.0143	A₁	0.9595
3047	3.282	3.89	B₁	0.9595
3045	3.284	25.5	B₂	0.9595
3045	3.284	0	A₂	0.9595
1609	6.214	10.3	B₂	0.9523
1609	6.216	0	A₂	0.9523
1598	6.259	1.44	B₂	0.9523
1594	6.272	0	A₂	0.9523
1573	6.357	3.09	B₂	0.9523
1571	6.364	0.611	A₁	0.9523
1566	6.384	0	A₂	0.9523
1562	6.404	4.52	B₂	0.9523
1557	6.421	0	A₂	0.9523
1546	6.469	31.3	B₁	0.9523
1528	6.543	0.203	B₁	0.9523
1528	6.543	0.0169	A₁	0.9523
1515	6.601	0.195	A₁	0.9523
1513	6.61	6.11	B₁	0.9523
1480	6.755	0	A₂	0.9523
1473	6.789	0.478	A₁	0.9523
1459	6.856	0.948	B₁	0.9523
1452	6.887	0.341	A₁	0.9523
1448	6.905	1.22	B₂	0.9523
1445	6.92	9.1	B₁	0.9523
1432	6.985	0	A₂	0.9523
1427	7.01	94.9	B₁	0.9523
1399	7.146	20.2	B₂	0.9523
1388	7.204	0.0222	A₁	0.9523
1381	7.24	1.59	B₁	0.9523
1380	7.245	0.0475	A₁	0.9523
1377	7.26	3.49	B₁	0.9523
1377	7.262	0.0008	A₁	0.9523
1354	7.386	0	A₂	0.9523
1347	7.426	2.03	B₂	0.9523
1334	7.496	7.76	B₁	0.9523
1326	7.543	0.0011	A₁	0.9523
1311	7.629	0	A₂	0.9523
1303	7.673	1.23	B₂	0.9523
1301	7.685	0.0097	A₁	0.9523
1296	7.717	0	A₂	0.9523
1293	7.734	1.25	B₁	0.9523
1288	7.766	0	A₂	0.9523
1276	7.839	3.27	B₁	0.9523
1275	7.843	12.5	B₂	0.9523
1272	7.86	0	A₂	0.9523
1258	7.949	2.11	B₂	0.9523
1257	7.957	0.402	A₁	0.9523
1248	8.014	0.0002	A₁	0.9523
1241	8.058	7.08	B₂	0.9523
1239	8.071	4.03	B₁	0.9523
1233	8.113	0	A₂	0.9523
1201	8.328	0	A₂	0.9523
1195	8.367	0.663	B₁	0.9523
1193	8.384	3.47	B₂	0.9523
1186	8.43	0	A₂	0.9523
1170	8.551	0.0326	A₁	0.9523
1169	8.556	1.88	B₁	0.9523
1159	8.625	0.085	A₁	0.9523
1156	8.649	13.7	B₁	0.9523
1120	8.928	0	A₂	0.9523
1119	8.936	1.36	B₂	0.9523
1114	8.976	7.18	B₂	0.9523
1097	9.116	0.127	A₁	0.9523
1076	9.294	3.57	B₁	0.9523
1070	9.348	0	A₂	0.9523
1027	9.739	0.0459	A₁	0.9563
998.5	10.01	3.44	B₁	0.9563
998.5	10.01	0.0285	A₁	0.9563
998.5	10.02	0.705	B₂	0.9563
987.6	10.13	0.0001	B₂	0.9563
987.6	10.13	0	A₂	0.9563
969.4	10.32	0.0074	B₂	0.9563
967.4	10.34	2.33	A₁	0.9563
957.1	10.45	0.115	B₁	0.9563
957.1	10.45	9.6	A₁	0.9563
946.8	10.56	2.82	B₂	0.9563
916.1	10.92	0	A₂	0.9563
915.9	10.92	1.28	B₂	0.9563
911	10.98	0	A₂	0.9563
910.8	10.98	0.429	B₂	0.9563
904	11.06	0.655	B₁	0.9563
902	11.09	132	A₁	0.9563
892.4	11.21	0	A₂	0.9563
891.7	11.22	2.49	B₁	0.9563
874.9	11.43	0.285	B₂	0.9563
871.2	11.48	0	A₂	0.9563
867.8	11.52	2.46	B₁	0.9563
845.6	11.83	7.6	A₁	0.9563
844.2	11.85	0.197	B₁	0.9563
838.4	11.93	0.0154	B₂	0.9563
836.8	11.95	0	A₂	0.9563
832.7	12.01	0.109	A₁	0.9563
821.3	12.18	0.0035	B₂	0.9563
810.7	12.34	0	A₂	0.9563
790.6	12.65	51.2	A₁	0.9563
772.3	12.95	15.9	B₁	0.9563
770.1	12.99	0.0223	A₁	0.9563
761.2	13.14	0.784	B₂	0.9563
758.5	13.18	0	A₂	0.9563
754.4	13.25	1.66	B₂	0.9563
748.3	13.36	0.0736	A₁	0.9563
748.1	13.37	5.25	B₁	0.9563
740.9	13.5	1.86	B₂	0.9563
739.8	13.52	1.29	B₁	0.9563
739.8	13.52	99.5	A₁	0.9563
735.1	13.6	0	A₂	0.9563
722.8	13.84	0.347	B₂	0.9563
712.7	14.03	0	A₂	0.9563
702.7	14.23	15.4	A₁	0.9563
674.7	14.82	0	A₂	0.9563
672.5	14.87	0.0003	B₂	0.9563
656.5	15.23	0.0236	A₁	0.9563
650	15.38	0.0391	B₂	0.9563
642.5	15.57	2.92	B₁	0.9563
629.7	15.88	0.0333	A₁	0.9563
621.6	16.09	0	A₂	0.9563
619.3	16.15	0.162	B₁	0.9563
606.8	16.48	0.126	B₁	0.9563
569.6	17.56	0.178	B₂	0.9563
557	17.95	0	A₂	0.9563
549.9	18.18	0.0003	B₂	0.9563
549.9	18.19	0	A₂	0.9563
536.5	18.64	0.0046	B₂	0.9563
518.3	19.29	37.5	B₁	0.9563
515	19.42	0.167	B₂	0.9563
506.7	19.74	0	A₂	0.9563
504.6	19.82	0.003	A₁	0.9563
494.2	20.23	0.105	A₁	0.9563
469.1	21.32	0.0386	B₁	0.9563
468.9	21.33	18.8	A₁	0.9563
457.5	21.86	5.64	A₁	0.9563
455.6	21.95	0.3	B₁	0.9563
440.1	22.72	0	A₂	0.9563
411.8	24.29	0.0606	A₁	0.9563
407.8	24.52	1.6	B₁	0.9563
405.6	24.65	0.839	A₁	0.9563
390.5	25.61	0.344	B₁	0.9563
388.1	25.77	0.118	B₂	0.9563
387.4	25.81	0	A₂	0.9563
354.1	28.24	0.0067	B₂	0.9563
340	29.41	0.173	A₁	0.9563
311.4	32.11	0.0839	B₁	0.9563
301.5	33.17	0	A₂	0.9563
275.9	36.25	0.0189	B₂	0.9563
269.3	37.13	0.0602	B₁	0.9563
257.8	38.78	0	A₂	0.9563
220.2	45.4	1.21	B₂	0.9563
210.5	47.5	2.33	A₁	0.9563
189.4	52.79	0.0434	B₁	0.9563
177.7	56.26	0	A₂	0.9563
169.4	59.04	0.0157	A₁	0.9563
148	67.56	0.0716	B₂	0.9563
132.1	75.71	0	A₂	0.9563
117.7	84.98	0.151	A₁	0.9563
114.3	87.52	0	A₂	0.9563
109.3	91.52	0.0114	B₁	0.9563
66.37	150.7	0.0948	B₂	0.9563
54.73	182.7	1.01	A₁	0.9563
41.59	240.4	0.0026	B₂	0.9563
40.52	246.8	0.0103	B₁	0.9563
30.38	329.2	0	A₂	0.9563
9.683	1033	0.013	A₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G guess=check geom=check freq

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