NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3071	3.256	3.38	A₁	0.9595
3071	3.256	222	B₂	0.9595
3070	3.257	162	A₁	0.9595
3070	3.257	11.9	B₂	0.9595
3069	3.258	24.5	A₁	0.9595
3069	3.258	2.47	B₂	0.9595
3055	3.273	25.1	A₁	0.9595
3052	3.276	0.581	A₁	0.9595
3052	3.276	1.76	B₂	0.9595
3052	3.277	9.83	B₂	0.9595
3051	3.278	29.6	A₁	0.9595
3050	3.279	16.8	B₂	0.9595
3050	3.279	4.37	A₁	0.9595
3048	3.28	4.89	B₂	0.9595
3048	3.281	0.244	A₁	0.9595
3048	3.281	1.5	B₂	0.9595
3047	3.282	0.959	A₁	0.9595
1598	6.257	7.23	A₁	0.9523
1585	6.308	25.4	B₂	0.9523
1583	6.316	12.6	A₁	0.9523
1578	6.339	0.643	B₂	0.9523
1568	6.376	0.487	B₂	0.9523
1562	6.401	2.67	A₁	0.9523
1557	6.423	2.59	B₂	0.9523
1554	6.433	1.41	A₁	0.9523
1548	6.46	0.0639	B₂	0.9523
1546	6.468	4.44	A₁	0.9523
1529	6.542	0.045	A₁	0.9523
1515	6.599	0.629	B₂	0.9523
1495	6.689	0.0833	A₁	0.9523
1489	6.717	1.58	B₂	0.9523
1477	6.769	0.194	A₁	0.9523
1472	6.793	0.0974	B₂	0.9523
1465	6.826	2.97	A₁	0.9523
1459	6.855	1.56	A₁	0.9523
1456	6.867	5.52	B₂	0.9523
1445	6.921	3.43	B₂	0.9523
1439	6.951	0.531	A₁	0.9523
1430	6.992	0.064	B₂	0.9523
1429	6.996	0.0475	A₁	0.9523
1418	7.054	0.385	A₁	0.9523
1412	7.08	0.192	B₂	0.9523
1409	7.097	0.271	B₂	0.9523
1398	7.153	0.316	B₂	0.9523
1397	7.16	10.8	A₁	0.9523
1389	7.202	1.13	A₁	0.9523
1387	7.209	0.135	B₂	0.9523
1381	7.242	0.343	A₁	0.9523
1377	7.264	0.0298	B₂	0.9523
1370	7.3	0.711	B₂	0.9523
1367	7.315	0.801	A₁	0.9523
1360	7.354	1.16	B₂	0.9523
1355	7.377	4	A₁	0.9523
1350	7.405	0.584	B₂	0.9523
1339	7.468	3.58	B₂	0.9523
1338	7.472	0.53	A₁	0.9523
1327	7.538	2.47	A₁	0.9523
1315	7.607	13.3	B₂	0.9523
1310	7.634	1.59	A₁	0.9523
1302	7.679	0.0267	A₁	0.9523
1293	7.736	0.235	B₂	0.9523
1285	7.782	10.1	B₂	0.9523
1275	7.843	4.34	A₁	0.9523
1262	7.927	0.0345	A₁	0.9523
1258	7.947	2.11	B₂	0.9523
1239	8.069	12.3	B₂	0.9523
1237	8.085	1.03	A₁	0.9523
1221	8.193	0.0002	B₂	0.9523
1215	8.231	2.31	A₁	0.9523
1211	8.254	2.3	A₁	0.9523
1207	8.283	1.27	B₂	0.9523
1193	8.383	1.18	A₁	0.9523
1180	8.472	0.0615	B₂	0.9523
1172	8.531	1.02	B₂	0.9523
1172	8.534	7.81	A₁	0.9523
1164	8.588	6.01	A₁	0.9523
1160	8.619	2.98	B₂	0.9523
1154	8.669	5.6	B₂	0.9523
1146	8.725	0.757	A₁	0.9523
1134	8.819	0.307	B₂	0.9523
1109	9.015	3.5	A₁	0.9523
1095	9.134	0.0915	B₂	0.9523
1086	9.21	0.357	A₁	0.9523
1078	9.278	0.197	B₂	0.9523
1056	9.471	0.0007	A₁	0.9563
1029	9.715	1.11	B₂	0.9563
989.6	10.11	0.733	A₁	0.9563
975.3	10.25	3.09	B₂	0.9563
973.5	10.27	0.0216	B₁	0.9563
970.8	10.3	0	A₂	0.9563
969.6	10.31	0.0196	B₁	0.9563
968.8	10.32	0	A₂	0.9563
956.8	10.45	0.0062	A₁	0.9563
955.6	10.46	0.0157	B₁	0.9563
955.3	10.47	0	A₂	0.9563
915.6	10.92	0.0272	A₁	0.9563
901.7	11.09	0.0866	B₂	0.9563
897.7	11.14	118	B₁	0.9563
886.3	11.28	0	A₂	0.9563
885.3	11.3	76.7	B₁	0.9563
882.5	11.33	0.445	A₁	0.9563
879	11.38	0.199	B₁	0.9563
854.1	11.71	0.0193	B₂	0.9563
850	11.76	0	A₂	0.9563
840.1	11.9	3.09	B₂	0.9563
838.9	11.92	2.94	A₁	0.9563
828.3	12.07	35.2	B₁	0.9563
820.4	12.19	0	A₂	0.9563
804.9	12.42	0	A₂	0.9563
794.4	12.59	14	B₁	0.9563
781.1	12.8	0.101	B₁	0.9563
777.9	12.85	0	A₂	0.9563
777.3	12.86	0.0661	A₁	0.9563
777.2	12.87	8.43	B₁	0.9563
773.5	12.93	0.235	B₁	0.9563
773.4	12.93	0.0079	B₂	0.9563
772.7	12.94	0	A₂	0.9563
763.4	13.1	0	A₂	0.9563
759.5	13.17	0.756	B₂	0.9563
752.3	13.29	0.0663	B₁	0.9563
746.2	13.4	0.446	A₁	0.9563
721.3	13.86	6.15	B₁	0.9563
721.3	13.86	0	A₂	0.9563
716.8	13.95	1.33	B₂	0.9563
707.8	14.13	0.212	A₁	0.9563
704.8	14.19	4.11	B₁	0.9563
696.6	14.35	0	A₂	0.9563
670.7	14.91	1	B₁	0.9563
669.6	14.94	0.003	B₂	0.9563
661.9	15.11	0.757	A₁	0.9563
650.4	15.37	0.329	B₂	0.9563
623.4	16.04	0.373	A₁	0.9563
619.6	16.14	9.34	B₁	0.9563
618.7	16.16	0	A₂	0.9563
615.3	16.25	0.524	A₁	0.9563
610.3	16.38	0.379	B₁	0.9563
605.9	16.5	0	A₂	0.9563
602.5	16.6	1.25	B₂	0.9563
578.4	17.29	0	A₂	0.9563
576.5	17.35	9.57	B₁	0.9563
570.9	17.52	0.505	B₂	0.9563
564.1	17.73	0.161	A₁	0.9563
563.2	17.76	0	A₂	0.9563
558.4	17.91	0.0829	B₂	0.9563
554.3	18.04	3.74	B₁	0.9563
548.6	18.23	2.94	B₁	0.9563
545.1	18.35	0.204	A₁	0.9563
537.1	18.62	0	A₂	0.9563
521.4	19.18	0.047	B₂	0.9563
518.1	19.3	0.972	A₁	0.9563
502.6	19.9	0.604	B₂	0.9563
487.1	20.53	0.0014	B₁	0.9563
473	21.14	0.307	A₁	0.9563
467.4	21.39	0.0002	B₂	0.9563
462.5	21.62	0	A₂	0.9563
451.2	22.16	0.0282	B₁	0.9563
426.7	23.43	1.5	B₂	0.9563
417.9	23.93	0.336	A₁	0.9563
392.4	25.48	0	A₂	0.9563
383.2	26.09	0.375	A₁	0.9563
378.3	26.44	0.0471	B₁	0.9563
370.3	27	0.0019	B₁	0.9563
366.8	27.27	0	A₂	0.9563
359.6	27.81	0.216	B₂	0.9563
356.8	28.03	0	A₂	0.9563
339.3	29.47	0.0228	A₁	0.9563
331.6	30.16	1.72	B₁	0.9563
307.4	32.53	0	A₂	0.9563
306.9	32.59	1.72	B₁	0.9563
305.1	32.77	5.5	B₂	0.9563
266.5	37.52	0.359	A₁	0.9563
260.3	38.41	0.0122	B₂	0.9563
257.1	38.89	1.98	B₁	0.9563
255	39.22	0	A₂	0.9563
231.7	43.17	3.27	A₁	0.9563
223.4	44.76	1.95	B₁	0.9563
218.8	45.7	0	A₂	0.9563
180.5	55.39	0	A₂	0.9563
176	56.81	0.0109	B₁	0.9563
149.8	66.73	0.0068	B₁	0.9563
128.4	77.87	0	A₂	0.9563
109.1	91.65	0.203	B₁	0.9563
87.74	114	0	A₂	0.9563
66.39	150.6	2.15	B₁	0.9563
44.46	224.9	0.329	B₁	0.9563
42.76	233.9	0	A₂	0.9563

Vibrations

Note(s):

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