NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.202	1.72	A'	0.9597
3123	3.202	3.61	A'	0.9597
3107	3.218	3.95	A'	0.9597
3107	3.218	7.63	A'	0.9597
3105	3.221	0.349	A'	0.9597
3103	3.223	2.12	A'	0.9597
3102	3.223	0.267	A'	0.9597
3093	3.233	0.468	A'	0.9597
3091	3.235	0.867	A'	0.9597
3091	3.236	0.455	A'	0.9597
3090	3.236	2.73	A'	0.9597
3087	3.24	0.782	A'	0.9597
3086	3.241	0.499	A'	0.9597
3083	3.244	1.01	A'	0.9597
3082	3.244	0.692	A'	0.9597
3082	3.245	2.39	A'	0.9597
3080	3.247	0.589	A'	0.9597
3079	3.248	0.0913	A'	0.9597
3077	3.25	0.261	A'	0.9597
3075	3.252	0.792	A'	0.9597
1596	6.265	184	A'	0.9691
1585	6.311	291	A'	0.9691
1576	6.346	182	A'	0.9691
1568	6.38	246	A'	0.9691
1560	6.409	46.8	A'	0.9691
1555	6.429	540	A'	0.9691
1541	6.488	384	A'	0.9691
1538	6.503	475	A'	0.9691
1524	6.561	90	A'	0.9691
1520	6.577	402	A'	0.9691
1516	6.598	258	A'	0.9691
1505	6.646	255	A'	0.9691
1500	6.665	117	A'	0.9691
1491	6.706	67.9	A'	0.9691
1469	6.81	44.2	A'	0.9691
1450	6.898	117	A'	0.9691
1444	6.924	131	A'	0.9691
1440	6.946	152	A'	0.9691
1435	6.97	44	A'	0.9691
1426	7.01	60.7	A'	0.9691
1425	7.016	5	A'	0.9691
1410	7.093	16.4	A'	0.9691
1385	7.219	4.16	A'	0.9691
1369	7.302	48.7	A'	0.9691
1360	7.353	34.3	A'	0.9691
1354	7.385	81.3	A'	0.9691
1349	7.414	843	A'	0.9691
1345	7.436	225	A'	0.9691
1324	7.553	114	A'	0.9691
1317	7.593	44.4	A'	0.9691
1296	7.715	50.6	A'	0.9691
1289	7.758	13.4	A'	0.9691
1277	7.829	17.7	A'	0.9691
1270	7.874	83.7	A'	0.9691
1258	7.947	149	A'	0.9691
1250	7.997	63.1	A'	0.9691
1243	8.047	5.12	A'	0.9691
1241	8.059	39	A'	0.9691
1234	8.106	52.4	A'	0.9691
1220	8.196	240	A'	0.9691
1218	8.213	251	A'	0.9691
1205	8.301	254	A'	0.9691
1193	8.38	43.1	A'	0.9691
1186	8.435	119	A'	0.9691
1174	8.519	53.5	A'	0.9691
1165	8.584	18.8	A'	0.9691
1150	8.692	11.1	A'	0.9691
1140	8.77	133	A'	0.9691
1134	8.819	71.4	A'	0.9691
1123	8.903	64.7	A'	0.9691
1103	9.065	13.5	A'	0.9691
1081	9.253	40.1	A'	0.9691
1053	9.493	40.9	A'	0.9794
1043	9.587	7.42	A'	0.9794
1021	9.793	51.8	A'	0.9794
1004	9.965	0.0001	A"	0.9794
1003	9.972	0.12	A"	0.9794
998	10.02	0.783	A'	0.9794
983.7	10.17	0.0409	A"	0.9794
979.9	10.21	1.32	A"	0.9794
976.6	10.24	0.0191	A"	0.9794
968	10.33	1.92	A"	0.9794
960.6	10.41	2.03	A"	0.9794
953.6	10.49	0.925	A"	0.9794
930.4	10.75	4.07	A'	0.9794
915.1	10.93	45.8	A"	0.9794
900.5	11.11	0.066	A"	0.9794
894.2	11.18	37.7	A"	0.9794
883.4	11.32	7.72	A'	0.9794
882	11.34	2.7	A"	0.9794
875.3	11.42	0.994	A"	0.9794
872.9	11.46	22.5	A'	0.9794
862.8	11.59	4.6	A"	0.9794
860.2	11.62	27.1	A'	0.9794
838.5	11.93	2.87	A'	0.9794
836.4	11.96	3.7	A"	0.9794
831.2	12.03	21.7	A"	0.9794
827.9	12.08	17.4	A"	0.9794
816.7	12.24	16.5	A"	0.9794
801.4	12.48	3.7	A'	0.9794
770.8	12.97	1.38	A"	0.9794
763.8	13.09	7.08	A"	0.9794
759.6	13.16	28.4	A"	0.9794
758.8	13.18	30.9	A'	0.9794
756.3	13.22	25.9	A"	0.9794
751.4	13.31	4.16	A"	0.9794
751	13.31	3.69	A'	0.9794
721.6	13.86	6.14	A'	0.9794
719.2	13.9	7.96	A"	0.9794
696.2	14.36	18.5	A'	0.9794
694.2	14.41	4.83	A"	0.9794
685.7	14.58	16.2	A'	0.9794
661.2	15.12	3.3	A"	0.9794
644.6	15.51	17.7	A'	0.9794
629.9	15.88	4.6	A'	0.9794
616.1	16.23	3.91	A"	0.9794
591.5	16.91	17.5	A'	0.9794
555.4	18.01	32.6	A'	0.9794
543.7	18.39	1.09	A"	0.9794
535.7	18.67	5.43	A'	0.9794
520.8	19.2	48.6	A'	0.9794
515.6	19.39	0.092	A"	0.9794
507.5	19.71	76.2	A'	0.9794
502.9	19.88	0.0158	A"	0.9794
499	20.04	0.653	A"	0.9794
494.4	20.23	13	A'	0.9794
488	20.49	2.79	A"	0.9794
477.4	20.95	2.98	A'	0.9794
453.4	22.06	0.0705	A"	0.9794
449.6	22.24	0.462	A'	0.9794
439.2	22.77	1.76	A'	0.9794
426.9	23.42	1.04	A"	0.9794
413.8	24.17	14.1	A"	0.9794
400.5	24.97	39.5	A'	0.9794
392.5	25.48	0.794	A"	0.9794
384.8	25.99	0.391	A"	0.9794
357.7	27.96	0.454	A'	0.9794
323.1	30.95	1.06	A"	0.9794
312.4	32.01	0.283	A"	0.9794
288.3	34.69	0.664	A'	0.9794
272.5	36.69	2.21	A"	0.9794
259.1	38.59	0.0978	A'	0.9794
240.9	41.51	0.0894	A"	0.9794
202.6	49.36	4.62	A"	0.9794
182.4	54.82	0.906	A"	0.9794
169	59.16	2.15	A'	0.9794
156.9	63.75	0.594	A"	0.9794
139.3	71.79	0.619	A'	0.9794
130.3	76.77	0.715	A"	0.9794
102	98.06	0.102	A"	0.9794
89.97	111.2	0.319	A"	0.9794
64.28	155.6	1.33	A"	0.9794
54.64	183	0.2	A'	0.9794
39.58	252.6	0.072	A"	0.9794
22.31	448.2	0.0311	A"	0.9794
17.85	560.3	0.266	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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