NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3086	3.24	27.58	A₁	0.9597
3086	3.241	13.82	B₂	0.9597
3083	3.243	0.9128	A₁	0.9597
3083	3.243	48.84	B₂	0.9597
3081	3.246	41.73	A₁	0.9597
3081	3.246	11.53	B₂	0.9597
3072	3.255	1.96	A₁	0.9597
3072	3.255	3.26	B₂	0.9597
3070	3.257	5.371	A₁	0.9597
3070	3.257	0.1811	B₂	0.9597
3069	3.258	0.1564	A₁	0.9597
3069	3.258	7.173	B₂	0.9597
3067	3.26	0.0524	A₁	0.9597
3067	3.261	0.0255	B₂	0.9597
3066	3.262	3.546	A₁	0.9597
3066	3.262	5.603	A₁	0.9597
3065	3.263	0.0067	B₂	0.9597
3061	3.266	4.908	A₁	0.9597
1639	6.102	41.14	A₁	0.9691
1628	6.143	91.99	A₁	0.9691
1623	6.161	24.72	B₂	0.9691
1619	6.177	7.786	B₂	0.9691
1611	6.208	0.0197	A₁	0.9691
1600	6.251	3.022	B₂	0.9691
1600	6.252	4.316	A₁	0.9691
1595	6.268	4.57	B₂	0.9691
1578	6.336	3.274	A₁	0.9691
1575	6.349	8.258	B₂	0.9691
1574	6.355	0.0011	B₂	0.9691
1565	6.39	30.97	A₁	0.9691
1537	6.508	46.75	B₂	0.9691
1535	6.516	3.392	A₁	0.9691
1523	6.564	10.66	A₁	0.9691
1521	6.574	38.41	B₂	0.9691
1500	6.668	31.36	B₂	0.9691
1498	6.677	1.51	A₁	0.9691
1484	6.739	4.212	A₁	0.9691
1482	6.75	3.197	A₁	0.9691
1478	6.766	0.0111	B₂	0.9691
1462	6.842	2.164	A₁	0.9691
1458	6.858	0.7654	B₂	0.9691
1458	6.861	5.216	A₁	0.9691
1450	6.898	1.341	B₂	0.9691
1440	6.943	10.24	A₁	0.9691
1437	6.959	2.135	B₂	0.9691
1424	7.025	9.255	B₂	0.9691
1423	7.025	0.0646	A₁	0.9691
1416	7.062	9.942	A₁	0.9691
1411	7.089	0.2574	B₂	0.9691
1407	7.107	0.0125	B₂	0.9691
1406	7.111	18.61	A₁	0.9691
1402	7.131	2.107	B₂	0.9691
1397	7.159	3.715	B₂	0.9691
1391	7.188	7.616	A₁	0.9691
1391	7.191	2.992	B₂	0.9691
1375	7.272	22.95	B₂	0.9691
1370	7.301	27.29	A₁	0.9691
1369	7.306	38.92	B₂	0.9691
1356	7.376	0.0047	A₁	0.9691
1353	7.388	14.21	A₁	0.9691
1343	7.445	3.49	B₂	0.9691
1342	7.45	20.93	A₁	0.9691
1331	7.516	50.28	B₂	0.9691
1328	7.528	0.074	A₁	0.9691
1320	7.578	35.32	B₂	0.9691
1302	7.679	6.056	A₁	0.9691
1295	7.724	10.12	A₁	0.9691
1294	7.727	0.1324	B₂	0.9691
1283	7.792	32.02	B₂	0.9691
1283	7.795	27.71	A₁	0.9691
1271	7.865	0.168	A₁	0.9691
1270	7.877	0.4946	B₂	0.9691
1267	7.891	0.7665	B₂	0.9691
1265	7.902	0.0408	A₁	0.9691
1261	7.931	0.0518	A₁	0.9691
1256	7.959	6.351	B₂	0.9691
1226	8.156	0.283	A₁	0.9691
1216	8.221	4.738	B₂	0.9691
1203	8.315	1.021	B₂	0.9691
1188	8.414	0.3672	A₁	0.9691
1185	8.436	0.9574	A₁	0.9691
1178	8.49	0.2959	B₂	0.9691
1176	8.506	0.3869	A₁	0.9691
1170	8.544	0.6859	B₂	0.9691
1161	8.61	9.501	A₁	0.9691
1160	8.621	22.27	B₂	0.9691
1142	8.753	0.7114	A₁	0.9691
1140	8.771	6.862	B₂	0.9691
1134	8.82	0.9486	B₂	0.9691
1111	9.004	0.7916	A₁	0.9691
1098	9.11	1.488	B₂	0.9691
1088	9.189	5.674	A₁	0.9691
1084	9.222	0.3283	B₂	0.9691
1082	9.246	0.2556	B₂	0.9691
1034	9.675	2.941	A₁	0.9794
1022	9.781	1.797	B₂	0.9794
998	10.02	0.0088	A₁	0.9794
987.8	10.12	0.1908	A₁	0.9794
985.8	10.14	2.675	B₂	0.9794
984.6	10.16	3.453	A₁	0.9794
972.8	10.28	0.0024	B₁	0.9794
971.1	10.3	1.233	B₂	0.9794
970.8	10.3	0	A₂	0.9794
970.1	10.31	0.0696	B₁	0.9794
967.7	10.33	0	A₂	0.9794
967.6	10.33	0.0606	B₁	0.9794
964.8	10.36	0	A₂	0.9794
917.7	10.9	67.75	B₁	0.9794
903.5	11.07	67.49	B₁	0.9794
898.8	11.13	0	A₂	0.9794
895.3	11.17	37.02	B₁	0.9794
882.6	11.33	0.8843	A₁	0.9794
874	11.44	0	A₂	0.9794
870	11.49	26.88	B₁	0.9794
858.7	11.65	0.0281	B₂	0.9794
836.1	11.96	3.111	A₁	0.9794
833.6	12	1.856	B₂	0.9794
833.4	12	4.216	A₁	0.9794
830.7	12.04	1.871	B₂	0.9794
828.4	12.07	0	A₂	0.9794
822.2	12.16	0.1661	B₂	0.9794
819.5	12.2	0.5643	B₁	0.9794
815.4	12.26	0	A₂	0.9794
810.9	12.33	0.0569	A₁	0.9794
798.8	12.52	2.519	B₁	0.9794
796.8	12.55	0	A₂	0.9794
787.2	12.7	35.82	B₁	0.9794
754.7	13.25	0.4674	A₁	0.9794
751	13.32	0.417	B₂	0.9794
750.7	13.32	0.0108	B₁	0.9794
749.7	13.34	0	A₂	0.9794
748.6	13.36	0	A₂	0.9794
746.1	13.4	0	A₂	0.9794
742.2	13.47	0.035	B₁	0.9794
742.2	13.47	0.4948	B₂	0.9794
740.5	13.5	0.0586	B₁	0.9794
710.9	14.07	0.0793	A₁	0.9794
706.7	14.15	12.47	B₁	0.9794
679.8	14.71	0.7049	B₁	0.9794
676.6	14.78	0	A₂	0.9794
654.5	15.28	0.7367	A₁	0.9794
648.9	15.41	0.9621	A₁	0.9794
647.6	15.44	0.1032	B₁	0.9794
647.4	15.45	7.08	B₂	0.9794
642.1	15.57	0.0064	B₂	0.9794
635.9	15.73	0	A₂	0.9794
623.7	16.03	0.2776	A₁	0.9794
619.4	16.15	0.0416	A₁	0.9794
618.4	16.17	0.1898	B₁	0.9794
615.8	16.24	0.0081	B₂	0.9794
600.3	16.66	0	A₂	0.9794
599.3	16.69	0.0262	B₁	0.9794
595.2	16.8	0.1279	B₁	0.9794
594.9	16.81	0	A₂	0.9794
593.3	16.85	0.004	A₁	0.9794
590.9	16.92	0.2564	B₂	0.9794
581.9	17.18	1.517	B₁	0.9794
580.4	17.23	0	A₂	0.9794
568.6	17.59	8.605	B₁	0.9794
563.3	17.75	0	A₂	0.9794
557.4	17.94	1.899	B₂	0.9794
554.5	18.03	0.1654	A₁	0.9794
544.1	18.38	12.28	B₁	0.9794
532.1	18.79	0.6888	B₂	0.9794
525.2	19.04	0	A₂	0.9794
524.5	19.07	0.087	B₂	0.9794
515.7	19.39	0.6546	B₁	0.9794
506.2	19.75	0	A₂	0.9794
496.1	20.16	6.508	B₂	0.9794
494.7	20.21	2.608	A₁	0.9794
488.1	20.49	0.0218	B₂	0.9794
483.8	20.67	0.267	A₁	0.9794
463.9	21.56	0.0196	A₁	0.9794
458.6	21.8	0.4244	B₂	0.9794
452.2	22.11	0.0573	B₁	0.9794
433.3	23.08	0.3994	B₁	0.9794
429.7	23.27	0	A₂	0.9794
383.3	26.09	0.1645	B₁	0.9794
382.5	26.14	1.49	A₁	0.9794
378.4	26.43	0	A₂	0.9794
372.2	26.87	0.0184	A₁	0.9794
371.1	26.95	0.0558	B₁	0.9794
370.4	27	0.0269	B₂	0.9794
362	27.62	0	A₂	0.9794
358.3	27.91	0.0711	B₁	0.9794
341.2	29.31	0.0227	B₁	0.9794
339.4	29.46	1.061	B₂	0.9794
335.1	29.84	0	A₂	0.9794
324.3	30.84	0.0008	A₁	0.9794
295.8	33.81	0	A₂	0.9794
286	34.96	0.6751	B₁	0.9794
281.2	35.56	0	A₂	0.9794
266.2	37.56	1.926	A₁	0.9794
265.4	37.68	5.268	B₂	0.9794
250.5	39.92	0.0007	A₁	0.9794
247.4	40.42	0.067	B₂	0.9794
234.5	42.65	3.456	B₁	0.9794
226.8	44.09	2.397	B₁	0.9794
226.6	44.13	0	A₂	0.9794
208.5	47.96	0	A₂	0.9794
207.8	48.11	0.0031	B₁	0.9794
138	72.46	0.0029	B₁	0.9794
136.8	73.12	0	A₂	0.9794
134.6	74.27	0.044	B₁	0.9794
133.1	75.11	0	A₂	0.9794
91.76	109	0.0015	B₁	0.9794
69.67	143.5	0	A₂	0.9794
62.9	159	2.537	B₁	0.9794
32.2	310.6	0.0025	B₁	0.9794
30.24	330.7	0	A₂	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g 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