NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	34.5	A₁	0.9597
3106	3.22	70.6	B₂	0.9597
3087	3.24	0.397	A₁	0.9597
3087	3.24	0.942	B₂	0.9597
3068	3.259	17.3	A₁	0.9597
3068	3.259	144	A₁	0.9597
3068	3.26	101	B₂	0.9597
3067	3.26	28.5	A₁	0.9597
3058	3.271	61.1	B₂	0.9597
3057	3.271	7.91	A₁	0.9597
3056	3.272	0.368	B₂	0.9597
3055	3.273	16.4	A₁	0.9597
3052	3.277	1.09	B₂	0.9597
3051	3.277	7.44	A₁	0.9597
3050	3.278	12.3	B₂	0.9597
3050	3.278	4.23	B₂	0.9597
3049	3.28	12.8	A₁	0.9597
3048	3.281	15.4	B₂	0.9597
3047	3.282	8.73	A₁	0.9597
3047	3.282	1.77	B₂	0.9597
1630	6.134	7.24	A₁	0.9691
1625	6.154	11.5	B₂	0.9691
1620	6.174	12.2	B₂	0.9691
1617	6.186	15.6	A₁	0.9691
1616	6.189	4.25	A₁	0.9691
1609	6.217	2.06	B₂	0.9691
1602	6.243	1.81	B₂	0.9691
1600	6.251	3.55	A₁	0.9691
1599	6.255	0.976	A₁	0.9691
1587	6.302	3.67	B₂	0.9691
1585	6.311	0.59	B₂	0.9691
1575	6.347	0.825	A₁	0.9691
1568	6.378	0.346	B₂	0.9691
1558	6.418	0.493	A₁	0.9691
1547	6.464	2.69	B₂	0.9691
1538	6.5	0.742	A₁	0.9691
1535	6.513	0.337	B₂	0.9691
1513	6.611	6.24	A₁	0.9691
1502	6.658	0.267	A₁	0.9691
1498	6.674	2.04	B₂	0.9691
1494	6.692	2.22	A₁	0.9691
1492	6.704	0.247	B₂	0.9691
1489	6.715	0.474	B₂	0.9691
1482	6.749	1.31	A₁	0.9691
1471	6.796	0.135	B₂	0.9691
1465	6.828	0.705	B₂	0.9691
1462	6.84	1.84	A₁	0.9691
1459	6.855	1.34	B₂	0.9691
1456	6.867	0.0087	A₁	0.9691
1445	6.921	1.1	A₁	0.9691
1443	6.93	0.497	B₂	0.9691
1428	7.005	0.383	B₂	0.9691
1421	7.039	0.0001	A₁	0.9691
1416	7.063	1.82	B₂	0.9691
1413	7.079	0.301	A₁	0.9691
1409	7.098	0.955	B₂	0.9691
1409	7.098	1.74	A₁	0.9691
1403	7.127	0.759	A₁	0.9691
1400	7.145	0.936	B₂	0.9691
1396	7.165	3.55	A₁	0.9691
1394	7.174	1.5	B₂	0.9691
1391	7.19	0.0038	A₁	0.9691
1385	7.218	0.783	B₂	0.9691
1384	7.226	4.1	A₁	0.9691
1380	7.249	2.34	B₂	0.9691
1376	7.27	0.975	A₁	0.9691
1372	7.289	0.0418	B₂	0.9691
1365	7.327	0.0223	A₁	0.9691
1356	7.377	11.9	A₁	0.9691
1354	7.385	0.0559	B₂	0.9691
1347	7.426	4.82	B₂	0.9691
1346	7.428	0.101	A₁	0.9691
1340	7.463	0.689	A₁	0.9691
1325	7.546	0.26	A₁	0.9691
1319	7.58	0.219	B₂	0.9691
1316	7.596	3.4	B₂	0.9691
1309	7.637	0.451	A₁	0.9691
1293	7.731	0.0027	A₁	0.9691
1290	7.753	6.44	A₁	0.9691
1286	7.775	0.0001	B₂	0.9691
1281	7.807	7.06	B₂	0.9691
1273	7.858	10.3	B₂	0.9691
1271	7.867	2.95	A₁	0.9691
1264	7.909	12.5	A₁	0.9691
1250	8.003	15.4	B₂	0.9691
1249	8.009	8.43	A₁	0.9691
1242	8.052	7.01	A₁	0.9691
1225	8.162	8.99	B₂	0.9691
1216	8.226	8.81	B₂	0.9691
1212	8.251	11.4	A₁	0.9691
1200	8.33	0.813	A₁	0.9691
1193	8.38	0.128	B₂	0.9691
1186	8.434	0.776	A₁	0.9691
1179	8.479	0.0026	B₂	0.9691
1174	8.516	2.18	A₁	0.9691
1166	8.577	0.509	B₂	0.9691
1158	8.633	0.194	A₁	0.9691
1154	8.664	5.74	B₂	0.9691
1154	8.667	0.355	A₁	0.9691
1152	8.682	3.03	B₂	0.9691
1145	8.735	0.0324	A₁	0.9691
1132	8.835	2.9	A₁	0.9691
1119	8.94	0.481	A₁	0.9691
1105	9.054	0.0012	B₂	0.9691
1102	9.076	0.191	A₁	0.9691
1088	9.188	0.0176	B₂	0.9691
1069	9.356	0.161	A₁	0.9794
1060	9.432	2.74	B₂	0.9794
1035	9.66	4.43	A₁	0.9794
1025	9.757	0.165	B₂	0.9794
1011	9.896	1.12	A₁	0.9794
992.9	10.07	0.433	B₂	0.9794
987.2	10.13	0.228	B₂	0.9794
961	10.41	0.841	A₁	0.9794
955.4	10.47	0	A₂	0.9794
953.9	10.48	0	B₁	0.9794
949.9	10.53	0	A₂	0.9794
949.6	10.53	0	A₂	0.9794
941.3	10.62	2.39	B₁	0.9794
937.7	10.66	0	A₂	0.9794
922.1	10.84	0.302	B₁	0.9794
919.2	10.88	0	A₂	0.9794
919.1	10.88	6.97	B₂	0.9794
895.7	11.16	0.0023	B₂	0.9794
887	11.27	114	B₁	0.9794
885.6	11.29	0.604	A₁	0.9794
880.2	11.36	0	A₂	0.9794
872	11.47	24.1	B₁	0.9794
867.7	11.52	0	A₂	0.9794
853.3	11.72	10.5	A₁	0.9794
850.4	11.76	0.0015	B₂	0.9794
842.3	11.87	5.49	B₂	0.9794
841.8	11.88	56.3	B₁	0.9794
829.9	12.05	0.235	A₁	0.9794
825.4	12.11	4.55	A₁	0.9794
815.9	12.26	0.601	B₁	0.9794
809.9	12.35	0	A₂	0.9794
805.8	12.41	0	A₂	0.9794
798.4	12.52	3.01	B₁	0.9794
794.9	12.58	0.754	B₂	0.9794
789.6	12.67	0	A₂	0.9794
783.1	12.77	18.6	B₁	0.9794
778.1	12.85	0	A₁	0.9794
777.8	12.86	19.9	B₁	0.9794
765.3	13.07	0	A₂	0.9794
762.8	13.11	0.0365	B₂	0.9794
746.6	13.39	0	A₂	0.9794
745.2	13.42	0.303	B₂	0.9794
744.5	13.43	0	A₂	0.9794
740.7	13.5	0.104	B₁	0.9794
732.4	13.65	0	A₂	0.9794
730.4	13.69	1.77	B₁	0.9794
728.2	13.73	0.0198	B₂	0.9794
725.4	13.79	3.12	B₁	0.9794
723.8	13.82	0.0094	A₁	0.9794
701.3	14.26	3.74	B₁	0.9794
693.7	14.42	0.0997	B₂	0.9794
690.8	14.48	0.179	A₁	0.9794
680.7	14.69	0	A₂	0.9794
677.5	14.76	0.437	B₂	0.9794
657.4	15.21	0	A₂	0.9794
657.2	15.22	0.125	B₁	0.9794
648.6	15.42	1.29	B₂	0.9794
648.5	15.42	0.388	A₁	0.9794
635.1	15.74	2.1	A₁	0.9794
629.2	15.89	0	A₂	0.9794
619.1	16.15	0.552	A₁	0.9794
616.5	16.22	0.838	B₂	0.9794
613.3	16.31	0.0183	B₁	0.9794
609.7	16.4	0	A₂	0.9794
605.5	16.52	6.54	B₁	0.9794
605.2	16.52	0.153	B₂	0.9794
601.4	16.63	2.21	A₁	0.9794
600.1	16.66	0	A₂	0.9794
590.2	16.94	0	A₂	0.9794
586.6	17.05	5.2	B₁	0.9794
582.8	17.16	0.0004	B₁	0.9794
577.3	17.32	0.262	B₁	0.9794
577.2	17.32	0	A₂	0.9794
568.7	17.59	0.0272	B₂	0.9794
564.7	17.71	0	A₂	0.9794
564.1	17.73	3.59	B₁	0.9794
563.2	17.76	4.71	A₁	0.9794
557	17.95	0.11	B₂	0.9794
545.4	18.34	0	A₂	0.9794
543.3	18.41	0.0749	B₂	0.9794
539.7	18.53	1.26	A₁	0.9794
535.1	18.69	0	A₂	0.9794
533.7	18.74	0.534	B₁	0.9794
514	19.46	2.36	B₁	0.9794
511.2	19.56	0.0164	A₁	0.9794
509.2	19.64	0.226	B₂	0.9794
490.3	20.4	0.277	B₂	0.9794
485.5	20.6	2.78	B₂	0.9794
480.9	20.79	0.275	A₁	0.9794
466.4	21.44	0	A₂	0.9794
463	21.6	0.306	B₂	0.9794
452.9	22.08	0	A₂	0.9794
440	22.73	0.154	A₁	0.9794
436.8	22.89	0.166	B₁	0.9794
435.6	22.96	1.37	A₁	0.9794
415.6	24.06	0.142	B₂	0.9794
403.1	24.81	1.66	B₁	0.9794
402.9	24.82	0	A₂	0.9794
391.6	25.54	0	A₂	0.9794
390.7	25.59	0.0031	B₁	0.9794
387.2	25.83	0	A₂	0.9794
372.9	26.81	0.083	A₁	0.9794
365.4	27.37	0	A₂	0.9794
354.5	28.21	0.24	B₂	0.9794
347.7	28.76	0	A₂	0.9794
345.2	28.97	0.631	B₁	0.9794
333.6	29.98	0.562	A₁	0.9794
325.2	30.75	1.16	B₂	0.9794
319.5	31.3	0	A₂	0.9794
314.4	31.8	0.0078	B₁	0.9794
304.3	32.86	0.256	B₁	0.9794
298.7	33.48	0.145	A₁	0.9794
280.9	35.6	0	A₂	0.9794
271	36.9	4.27	A₁	0.9794
258.7	38.66	0.0042	B₁	0.9794
247.1	40.47	1.13	B₁	0.9794
246.7	40.54	0	A₂	0.9794
234.6	42.63	0.0144	B₂	0.9794
225.6	44.32	0.0342	A₁	0.9794
224	44.65	1.62	B₁	0.9794
220.2	45.41	0	A₂	0.9794
198.4	50.41	2.97	B₂	0.9794
183.4	54.52	1.85	B₁	0.9794
173.1	57.78	0	A₂	0.9794
143.6	69.63	0.0218	B₁	0.9794
129.2	77.42	0	A₂	0.9794
118.6	84.29	0.0729	B₁	0.9794
115.3	86.74	0	A₂	0.9794
100.6	99.37	0.0051	B₁	0.9794
64.93	154	0.4	B₁	0.9794
59.56	167.9	0	A₂	0.9794
52.56	190.3	1.27	B₁	0.9794
30.19	331.3	0	A₂	0.9794
25.95	385.4	0.0421	B₁	0.9794

Vibrations

Note(s):

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

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