NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3137	3.187	20.8	A'	0.9597
3122	3.204	2.61	A'	0.9597
3118	3.207	4.53	A'	0.9597
3116	3.209	0.091	A'	0.9597
3106	3.219	5.27	A'	0.9597
3104	3.221	2.74	A'	0.9597
3103	3.223	2.4	A'	0.9597
3102	3.223	1.32	A'	0.9597
3097	3.229	0.0551	A'	0.9597
3096	3.23	0.193	A'	0.9597
3093	3.233	0.518	A'	0.9597
3093	3.233	1.94	A'	0.9597
3088	3.238	0.604	A'	0.9597
3087	3.239	0.188	A'	0.9597
3086	3.241	2.6	A'	0.9597
3083	3.244	0.438	A'	0.9597
3080	3.247	0.168	A'	0.9597
3074	3.253	0.243	A'	0.9597
3072	3.255	0.0318	A'	0.9597
3071	3.256	0.0789	A'	0.9597
1606	6.228	15	A'	0.9691
1600	6.25	102	A'	0.9691
1585	6.31	35.1	A'	0.9691
1581	6.326	35.7	A'	0.9691
1567	6.38	172	A'	0.9691
1550	6.453	37.3	A'	0.9691
1545	6.474	357	A'	0.9691
1541	6.49	1.15e+3	A'	0.9691
1536	6.511	72.2	A'	0.9691
1532	6.527	210	A'	0.9691
1516	6.598	60.4	A'	0.9691
1502	6.66	110	A'	0.9691
1489	6.716	0.886	A'	0.9691
1483	6.741	7.03	A'	0.9691
1465	6.824	8.24	A'	0.9691
1458	6.859	73.3	A'	0.9691
1446	6.917	19.4	A'	0.9691
1440	6.946	33.2	A'	0.9691
1435	6.969	36	A'	0.9691
1430	6.993	21.6	A'	0.9691
1419	7.047	39.1	A'	0.9691
1410	7.093	375	A'	0.9691
1403	7.129	542	A'	0.9691
1382	7.234	210	A'	0.9691
1379	7.253	51.9	A'	0.9691
1356	7.374	345	A'	0.9691
1341	7.458	71.9	A'	0.9691
1339	7.466	1.45e+3	A'	0.9691
1325	7.55	229	A'	0.9691
1321	7.572	30	A'	0.9691
1305	7.66	5.52	A'	0.9691
1293	7.735	5.01	A'	0.9691
1290	7.753	2.04	A'	0.9691
1283	7.795	0.374	A'	0.9691
1274	7.852	41	A'	0.9691
1260	7.938	40.5	A'	0.9691
1248	8.01	123	A'	0.9691
1237	8.087	453	A'	0.9691
1233	8.112	12.3	A'	0.9691
1221	8.189	33.7	A'	0.9691
1212	8.25	55.7	A'	0.9691
1199	8.343	53.3	A'	0.9691
1191	8.397	1.7	A'	0.9691
1185	8.436	176	A'	0.9691
1178	8.491	0.919	A'	0.9691
1175	8.512	111	A'	0.9691
1156	8.649	22.1	A'	0.9691
1138	8.786	94.1	A'	0.9691
1133	8.829	60.1	A'	0.9691
1109	9.018	0.996	A'	0.9691
1101	9.082	94.1	A'	0.9691
1063	9.406	29.5	A'	0.9794
1052	9.503	2.05	A'	0.9794
1040	9.612	3.32	A'	0.9794
1014	9.86	98.3	A'	0.9794
1006	9.936	0.006	A"	0.9794
1001	9.987	0.0152	A"	0.9794
995.5	10.05	0.0133	A"	0.9794
988.6	10.12	0.222	A"	0.9794
985.7	10.14	26.5	A'	0.9794
976.8	10.24	0.889	A'	0.9794
963.2	10.38	13.9	A"	0.9794
957.9	10.44	13.2	A"	0.9794
955.8	10.46	0.959	A"	0.9794
948.7	10.54	23.4	A"	0.9794
943.9	10.59	1.56	A"	0.9794
937.5	10.67	26.1	A'	0.9794
914	10.94	1.89	A"	0.9794
899.9	11.11	0.587	A"	0.9794
884.7	11.3	0.902	A'	0.9794
878.9	11.38	11	A"	0.9794
874.6	11.43	0.527	A"	0.9794
865	11.56	0.0414	A"	0.9794
855.9	11.68	38.6	A'	0.9794
855.5	11.69	0.0644	A"	0.9794
853.7	11.71	3.73	A"	0.9794
830.2	12.05	24.5	A"	0.9794
822.3	12.16	4.2	A'	0.9794
781.7	12.79	9.31	A'	0.9794
771.2	12.97	0.0754	A"	0.9794
769.2	13	11.8	A"	0.9794
764.6	13.08	65	A'	0.9794
758.7	13.18	77.3	A"	0.9794
755.8	13.23	26.2	A'	0.9794
754.4	13.26	18.4	A"	0.9794
752.7	13.29	12.2	A"	0.9794
726.6	13.76	0.896	A"	0.9794
713.8	14.01	18.6	A"	0.9794
709.7	14.09	1.17	A'	0.9794
700.1	14.28	1.61	A"	0.9794
687.9	14.54	154	A'	0.9794
684.8	14.6	9.48	A'	0.9794
675.1	14.81	1.34	A"	0.9794
647	15.46	0.967	A"	0.9794
628.8	15.9	19.1	A'	0.9794
620.9	16.1	4.94	A'	0.9794
612	16.34	7.3	A'	0.9794
600.1	16.66	5.88	A'	0.9794
572.6	17.47	5.19	A'	0.9794
556.1	17.98	10.8	A'	0.9794
525.5	19.03	4.2	A"	0.9794
520.3	19.22	1.55	A"	0.9794
515.9	19.38	0.201	A"	0.9794
513.6	19.47	38.3	A'	0.9794
503.7	19.85	0.412	A"	0.9794
476.5	20.99	0.891	A'	0.9794
473	21.14	0.352	A'	0.9794
454.1	22.02	0.145	A"	0.9794
437.6	22.85	4.66	A"	0.9794
436	22.94	0.374	A"	0.9794
419.7	23.83	4.45	A'	0.9794
416.5	24.01	6.92	A"	0.9794
409.7	24.41	1.37	A"	0.9794
404.5	24.72	5.59	A'	0.9794
400.4	24.97	7.82	A"	0.9794
387.9	25.78	8.52	A'	0.9794
354.3	28.22	0.0088	A"	0.9794
342.5	29.19	12.7	A'	0.9794
326.7	30.61	1.18	A"	0.9794
278.4	35.91	4.42	A'	0.9794
257.7	38.81	0.233	A"	0.9794
254.5	39.3	4.88	A'	0.9794
250	40	0.156	A"	0.9794
224.3	44.59	1.48	A"	0.9794
181.5	55.09	1.17	A'	0.9794
168.3	59.43	0.861	A"	0.9794
159.4	62.73	2.18	A"	0.9794
133.5	74.92	2.43	A'	0.9794
115.9	86.27	1.72	A"	0.9794
76.29	131.1	0.005	A"	0.9794
71.32	140.2	0.0279	A"	0.9794
65.51	152.7	0.0717	A'	0.9794
56.65	176.5	0.0077	A"	0.9794
38.28	261.2	0.0663	A"	0.9794
21.57	463.5	0.239	A"	0.9794
16.1	620.9	0.0002	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