NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	7.15	A'	0.9597
3111	3.215	5.69	A'	0.9597
3106	3.22	0.712	A'	0.9597
3099	3.227	1.05	A'	0.9597
3096	3.23	3.32	A'	0.9597
3090	3.236	8.56	A'	0.9597
3090	3.237	1.64	A'	0.9597
3090	3.237	17.2	A'	0.9597
3089	3.237	3.38	A'	0.9597
3082	3.245	0.0069	A'	0.9597
3079	3.247	1.66	A'	0.9597
3078	3.249	0.385	A'	0.9597
3077	3.25	0.209	A'	0.9597
3076	3.251	0.253	A'	0.9597
3076	3.251	0.017	A'	0.9597
3072	3.255	3.82	A'	0.9597
3072	3.255	0.821	A'	0.9597
3071	3.256	2.48	A'	0.9597
3070	3.257	1.15	A'	0.9597
3070	3.258	0.0852	A'	0.9597
1615	6.191	43.4	A'	0.9691
1605	6.23	83.2	A'	0.9691
1601	6.245	502	A'	0.9691
1598	6.257	248	A'	0.9691
1595	6.27	12.6	A'	0.9691
1590	6.287	47.9	A'	0.9691
1587	6.301	21	A'	0.9691
1582	6.322	195	A'	0.9691
1577	6.341	83.2	A'	0.9691
1576	6.344	204	A'	0.9691
1569	6.375	125	A'	0.9691
1563	6.397	5.76	A'	0.9691
1555	6.429	118	A'	0.9691
1547	6.462	3.56	A'	0.9691
1542	6.485	1.07	A'	0.9691
1540	6.495	139	A'	0.9691
1524	6.563	120	A'	0.9691
1516	6.598	11.9	A'	0.9691
1504	6.65	13.3	A'	0.9691
1497	6.68	137	A'	0.9691
1491	6.707	12.5	A'	0.9691
1488	6.72	27.7	A'	0.9691
1482	6.749	115	A'	0.9691
1476	6.776	98.9	A'	0.9691
1464	6.833	86.2	A'	0.9691
1462	6.838	52.7	A'	0.9691
1458	6.86	4.84	A'	0.9691
1448	6.906	5.75	A'	0.9691
1444	6.924	17.9	A'	0.9691
1443	6.932	6.44	A'	0.9691
1437	6.961	25.6	A'	0.9691
1433	6.976	61.7	A'	0.9691
1419	7.045	6.29	A'	0.9691
1419	7.049	33.1	A'	0.9691
1412	7.084	9.48	A'	0.9691
1411	7.087	14.6	A'	0.9691
1405	7.12	3.79	A'	0.9691
1402	7.131	9.75	A'	0.9691
1395	7.166	43.7	A'	0.9691
1393	7.178	4.7	A'	0.9691
1391	7.189	14.1	A'	0.9691
1383	7.23	18.4	A'	0.9691
1381	7.24	15.6	A'	0.9691
1377	7.263	10.7	A'	0.9691
1373	7.282	45.2	A'	0.9691
1368	7.31	32.1	A'	0.9691
1364	7.331	81.2	A'	0.9691
1359	7.361	124	A'	0.9691
1357	7.37	88.9	A'	0.9691
1347	7.422	129	A'	0.9691
1345	7.436	212	A'	0.9691
1340	7.462	104	A'	0.9691
1332	7.508	325	A'	0.9691
1326	7.544	27.2	A'	0.9691
1312	7.619	6.88	A'	0.9691
1305	7.66	101	A'	0.9691
1298	7.703	25.6	A'	0.9691
1289	7.761	0.207	A'	0.9691
1287	7.77	33.4	A'	0.9691
1281	7.807	276	A'	0.9691
1276	7.839	81.7	A'	0.9691
1272	7.863	253	A'	0.9691
1266	7.9	22.4	A'	0.9691
1246	8.022	24.7	A'	0.9691
1237	8.085	49.2	A'	0.9691
1232	8.117	282	A'	0.9691
1217	8.215	14.1	A'	0.9691
1206	8.291	58.5	A'	0.9691
1201	8.324	53.6	A'	0.9691
1192	8.387	67.7	A'	0.9691
1191	8.393	11.2	A'	0.9691
1187	8.428	10.3	A'	0.9691
1181	8.468	59.2	A'	0.9691
1176	8.506	43.8	A'	0.9691
1172	8.534	70.4	A'	0.9691
1162	8.607	22.2	A'	0.9691
1157	8.644	34.6	A'	0.9691
1146	8.726	0.489	A'	0.9691
1137	8.797	4.49	A'	0.9691
1120	8.926	4.87	A'	0.9691
1107	9.037	1.71	A'	0.9691
1099	9.095	4.27	A'	0.9691
1096	9.122	0.633	A'	0.9691
1088	9.19	4.84	A'	0.9794
1075	9.302	3.18	A'	0.9794
1066	9.378	5.46	A'	0.9794
1032	9.692	0.685	A'	0.9794
1020	9.802	2.73	A'	0.9794
997.3	10.03	23.6	A'	0.9794
992.2	10.08	3.21	A'	0.9794
989.2	10.11	0.178	A"	0.9794
987.9	10.12	0.683	A"	0.9794
983	10.17	0.0132	A"	0.9794
979.3	10.21	0.0026	A"	0.9794
977.5	10.23	0.14	A"	0.9794
969.7	10.31	2.85	A"	0.9794
967.9	10.33	9.67	A'	0.9794
948.3	10.55	24.6	A"	0.9794
943	10.6	4.83	A'	0.9794
933.8	10.71	1.66	A"	0.9794
924	10.82	41	A"	0.9794
923.7	10.83	4.67	A'	0.9794
919	10.88	58	A"	0.9794
914.3	10.94	9.16	A'	0.9794
911.6	10.97	1.02	A"	0.9794
902.8	11.08	2.02	A"	0.9794
889.9	11.24	3.85	A"	0.9794
883.6	11.32	13.2	A"	0.9794
871.8	11.47	0.363	A'	0.9794
851.6	11.74	0.771	A'	0.9794
839.9	11.91	3.61	A'	0.9794
831.4	12.03	0.0433	A"	0.9794
827	12.09	6.55	A'	0.9794
823.2	12.15	6.32	A"	0.9794
818.4	12.22	1.62	A'	0.9794
812.7	12.31	0.0944	A"	0.9794
811.4	12.32	3.56	A'	0.9794
802.4	12.46	50.9	A"	0.9794
800.8	12.49	9.5	A"	0.9794
796.5	12.56	18.6	A"	0.9794
780.5	12.81	2.63	A'	0.9794
772.3	12.95	1.48	A'	0.9794
760.9	13.14	1.75	A'	0.9794
744.4	13.43	0.338	A'	0.9794
741.2	13.49	0.0825	A"	0.9794
735	13.61	0.0256	A"	0.9794
731.4	13.67	0.0942	A"	0.9794
729.2	13.71	8.78	A"	0.9794
722.6	13.84	0.0606	A"	0.9794
718.5	13.92	9.64	A"	0.9794
703.9	14.21	0.306	A'	0.9794
701.9	14.25	3.68	A"	0.9794
696.8	14.35	2.68	A'	0.9794
688.6	14.52	4.65	A"	0.9794
685.5	14.59	0.818	A"	0.9794
677.9	14.75	1.19	A'	0.9794
663.3	15.08	0.656	A"	0.9794
657.8	15.2	2.23	A'	0.9794
649.1	15.41	1.4	A"	0.9794
640.7	15.61	0.672	A'	0.9794
635.4	15.74	1.32	A'	0.9794
632.1	15.82	0.327	A'	0.9794
631.9	15.82	0.163	A"	0.9794
622	16.08	0.418	A'	0.9794
613	16.31	0.0084	A"	0.9794
605.8	16.51	3.03	A'	0.9794
598.9	16.7	0.0048	A"	0.9794
597	16.75	2.22	A'	0.9794
592.1	16.89	0.0082	A"	0.9794
591.9	16.89	0.0013	A"	0.9794
582	17.18	0.853	A"	0.9794
581.6	17.2	4.7	A'	0.9794
577.9	17.31	3.72	A"	0.9794
574.8	17.4	3.15	A"	0.9794
574.2	17.42	1.09	A'	0.9794
568.6	17.59	2.44	A'	0.9794
567.1	17.63	1.48	A"	0.9794
560.1	17.85	5.58	A'	0.9794
559.3	17.88	0.0021	A"	0.9794
554.6	18.03	5.75	A"	0.9794
551.3	18.14	0.149	A"	0.9794
537.4	18.61	0.0032	A'	0.9794
534.7	18.7	0.0049	A"	0.9794
530	18.87	2.66	A'	0.9794
513.8	19.46	0.766	A"	0.9794
510.4	19.59	9.05	A'	0.9794
503.9	19.85	1.04	A"	0.9794
502.6	19.9	6.21	A'	0.9794
492.3	20.31	0.128	A'	0.9794
484.1	20.66	0.736	A'	0.9794
479.4	20.86	0.148	A"	0.9794
468.9	21.32	2.79	A'	0.9794
445.9	22.43	0.156	A"	0.9794
445.6	22.44	2.18	A'	0.9794
424.4	23.56	0.492	A"	0.9794
419.1	23.86	0.328	A'	0.9794
408.3	24.49	0.168	A"	0.9794
405.9	24.64	0.211	A'	0.9794
393.7	25.4	0.58	A"	0.9794
388.8	25.72	0.524	A"	0.9794
384.5	26.01	0.101	A"	0.9794
374	26.74	0.0989	A"	0.9794
363.7	27.5	0.955	A'	0.9794
359.2	27.84	0.0485	A"	0.9794
353.6	28.28	0.89	A'	0.9794
331.4	30.17	0.473	A"	0.9794
326	30.68	0.118	A'	0.9794
322	31.06	0.0103	A"	0.9794
318.8	31.37	0.0498	A"	0.9794
304.4	32.85	2.06	A'	0.9794
298.2	33.53	0.0004	A"	0.9794
294.1	34	2.42	A'	0.9794
280.2	35.68	0.279	A"	0.9794
271	36.91	2.45	A"	0.9794
259.9	38.48	0.783	A"	0.9794
242	41.33	1.15	A"	0.9794
239.6	41.73	0.221	A'	0.9794
229.8	43.52	3.21	A'	0.9794
225.4	44.36	3.9	A'	0.9794
223.2	44.79	1	A'	0.9794
221	45.25	0.976	A"	0.9794
211.1	47.38	1.3	A"	0.9794
186.2	53.7	0.975	A"	0.9794
178.3	56.1	0.0077	A"	0.9794
148	67.55	0.291	A"	0.9794
129.7	77.13	0.0014	A"	0.9794
127.7	78.33	0.0052	A"	0.9794
114.4	87.4	0	A"	0.9794
89.78	111.4	0.0314	A"	0.9794
76.78	130.2	0.0022	A"	0.9794
56.99	175.5	0.002	A"	0.9794
51.71	193.4	6.63	A"	0.9794
33.51	298.4	0.125	A"	0.9794
25.46	392.8	0.0026	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