NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3123	3.203	41.8	A₁	0.9597
3122	3.203	31.5	B₂	0.9597
3121	3.204	0.529	A₁	0.9597
3104	3.221	0.341	B₂	0.9597
3102	3.224	0.0719	A₁	0.9597
3100	3.226	0.177	B₂	0.9597
3080	3.246	40.6	A₁	0.9597
3080	3.246	46.2	B₂	0.9597
3080	3.247	12.8	A₁	0.9597
3079	3.247	24.4	A₁	0.9597
3078	3.249	7.62	B₂	0.9597
3070	3.257	0.086	A₁	0.9597
3070	3.257	17.4	B₂	0.9597
3066	3.262	0.024	B₂	0.9597
3066	3.262	2.88	A₁	0.9597
3065	3.263	3.24	B₂	0.9597
3062	3.266	11.1	A₁	0.9597
3062	3.266	11.6	B₂	0.9597
3061	3.267	3.34	A₁	0.9597
3061	3.267	0.344	B₂	0.9597
1621	6.169	37.2	A₁	0.9691
1603	6.239	163	B₂	0.9691
1601	6.245	60.2	A₁	0.9691
1599	6.253	61.2	B₂	0.9691
1594	6.272	64.2	B₂	0.9691
1591	6.285	59.9	A₁	0.9691
1589	6.292	63.1	A₁	0.9691
1585	6.308	1.36	A₁	0.9691
1582	6.323	139	B₂	0.9691
1577	6.34	57.8	B₂	0.9691
1573	6.359	62.7	B₂	0.9691
1566	6.387	0.107	A₁	0.9691
1557	6.424	12.3	B₂	0.9691
1553	6.437	1.3	A₁	0.9691
1544	6.476	94.8	B₂	0.9691
1536	6.511	3.98	A₁	0.9691
1522	6.571	19.1	B₂	0.9691
1520	6.581	0.119	A₁	0.9691
1504	6.651	1.86	A₁	0.9691
1502	6.659	33	B₂	0.9691
1488	6.719	4.59	A₁	0.9691
1487	6.726	23.1	B₂	0.9691
1482	6.747	4.61	A₁	0.9691
1474	6.783	10.3	B₂	0.9691
1467	6.818	0.301	B₂	0.9691
1460	6.849	2.71	B₂	0.9691
1457	6.863	11.5	A₁	0.9691
1451	6.892	1.24	A₁	0.9691
1450	6.897	42.7	B₂	0.9691
1438	6.952	12.4	A₁	0.9691
1437	6.958	0.93	B₂	0.9691
1421	7.035	0.619	A₁	0.9691
1417	7.056	16	B₂	0.9691
1412	7.083	14.6	A₁	0.9691
1409	7.098	0.629	B₂	0.9691
1405	7.117	3.56	A₁	0.9691
1403	7.126	15.5	B₂	0.9691
1399	7.146	0.0505	B₂	0.9691
1397	7.16	3.74	A₁	0.9691
1395	7.171	4.63	A₁	0.9691
1381	7.241	0.252	B₂	0.9691
1381	7.242	3.03	A₁	0.9691
1378	7.257	2.27	A₁	0.9691
1376	7.27	38.7	B₂	0.9691
1368	7.308	0.0176	A₁	0.9691
1355	7.378	8.37	B₂	0.9691
1354	7.387	53.7	A₁	0.9691
1349	7.416	128	B₂	0.9691
1340	7.463	17.5	A₁	0.9691
1335	7.493	52	B₂	0.9691
1331	7.513	6.35	B₂	0.9691
1329	7.522	0.296	A₁	0.9691
1326	7.541	6.84	A₁	0.9691
1323	7.558	8.83	A₁	0.9691
1309	7.639	7.69	B₂	0.9691
1299	7.7	3.84	B₂	0.9691
1295	7.723	50.1	A₁	0.9691
1289	7.76	147	A₁	0.9691
1274	7.847	174	A₁	0.9691
1273	7.854	82.9	B₂	0.9691
1269	7.88	0.417	A₁	0.9691
1267	7.896	48.5	B₂	0.9691
1256	7.962	227	A₁	0.9691
1250	8.003	0.247	B₂	0.9691
1245	8.03	119	A₁	0.9691
1224	8.17	0.352	B₂	0.9691
1218	8.211	22.8	A₁	0.9691
1208	8.278	1.67	A₁	0.9691
1206	8.295	4.28	B₂	0.9691
1192	8.386	0.0704	B₂	0.9691
1190	8.405	89	A₁	0.9691
1175	8.513	57.5	B₂	0.9691
1174	8.521	2.45	A₁	0.9691
1167	8.572	15.4	A₁	0.9691
1165	8.581	1.01	B₂	0.9691
1159	8.628	20.5	A₁	0.9691
1157	8.643	5.33	B₂	0.9691
1139	8.777	2.22	B₂	0.9691
1139	8.783	0.812	A₁	0.9691
1129	8.86	2.49	A₁	0.9691
1107	9.03	6.58	A₁	0.9691
1102	9.078	0.0421	B₂	0.9691
1090	9.171	0.204	B₂	0.9691
1085	9.22	1.92	A₁	0.9691
1072	9.328	0.316	B₂	0.9794
1071	9.338	7.95	A₁	0.9794
1040	9.618	2.22	B₂	0.9794
1026	9.744	0.0238	A₁	0.9794
996.3	10.04	0.39	B₂	0.9794
991.3	10.09	5.65	B₂	0.9794
970.3	10.31	0	A₂	0.9794
967.6	10.33	0.0078	B₁	0.9794
967.1	10.34	11.7	A₁	0.9794
966.4	10.35	0.0288	B₁	0.9794
965.3	10.36	0	A₂	0.9794
960.1	10.42	0	A₂	0.9794
948.4	10.54	4.25	B₁	0.9794
946.5	10.57	0	A₂	0.9794
941.9	10.62	0.0002	A₁	0.9794
937.2	10.67	2.68	B₂	0.9794
905.3	11.05	111	B₁	0.9794
905.2	11.05	0.0186	B₂	0.9794
899.1	11.12	0	A₂	0.9794
896	11.16	0.187	B₁	0.9794
887.7	11.26	11.1	B₁	0.9794
886.4	11.28	0	A₂	0.9794
876.7	11.41	0	A₂	0.9794
863	11.59	0.0969	B₂	0.9794
846.6	11.81	0.222	A₁	0.9794
843.4	11.86	0.892	B₂	0.9794
829.6	12.05	6.92	A₁	0.9794
824.8	12.12	1.24	B₁	0.9794
823.9	12.14	0.485	A₁	0.9794
817.7	12.23	0	A₂	0.9794
808.6	12.37	6.87	B₁	0.9794
808.3	12.37	0	A₂	0.9794
806.4	12.4	2.43	A₁	0.9794
798.3	12.53	0	A₂	0.9794
793	12.61	0.97	B₂	0.9794
792.6	12.62	12	B₁	0.9794
784.7	12.74	94.4	B₁	0.9794
762.4	13.12	0.155	B₂	0.9794
755.7	13.23	0.919	A₁	0.9794
743.3	13.45	1.99	B₂	0.9794
742.8	13.46	0	A₂	0.9794
739.1	13.53	0	A₂	0.9794
737.2	13.57	0.0741	B₁	0.9794
725.7	13.78	0	A₂	0.9794
723.6	13.82	0.0216	B₁	0.9794
720.3	13.88	0.577	B₂	0.9794
717.8	13.93	13.9	B₁	0.9794
717.8	13.93	0.312	A₁	0.9794
710.3	14.08	0	A₂	0.9794
699.1	14.3	4.63	B₁	0.9794
680.8	14.69	0	A₂	0.9794
675.4	14.81	0.003	B₂	0.9794
655.4	15.26	0.0208	B₁	0.9794
649.6	15.39	0.0477	A₁	0.9794
643.3	15.55	0	A₂	0.9794
643.2	15.55	0.558	B₂	0.9794
639.8	15.63	1.47	B₂	0.9794
635.2	15.74	0.762	A₁	0.9794
631.9	15.82	0	A₂	0.9794
621.6	16.09	0.478	A₁	0.9794
615.8	16.24	0.512	B₁	0.9794
607.6	16.46	2.12	A₁	0.9794
601.1	16.64	0	A₂	0.9794
600.2	16.66	0.158	B₁	0.9794
600.1	16.66	0.245	B₂	0.9794
594.2	16.83	0	A₂	0.9794
591.2	16.92	0.143	B₂	0.9794
585.8	17.07	0	A₂	0.9794
582.6	17.16	3.5	B₁	0.9794
575.3	17.38	1.17	B₁	0.9794
565.1	17.7	0	A₂	0.9794
561.1	17.82	0.759	B₂	0.9794
560.3	17.85	0.0019	A₁	0.9794
559.2	17.88	0	A₂	0.9794
558.4	17.91	4.72	B₁	0.9794
554.7	18.03	0.0222	A₁	0.9794
546	18.31	1.57	B₁	0.9794
544.3	18.37	0.264	B₂	0.9794
542.4	18.44	0	A₂	0.9794
523.8	19.09	0.0271	B₂	0.9794
517.9	19.31	0.515	B₁	0.9794
508.5	19.67	6.12	A₁	0.9794
504.4	19.82	1.34	B₁	0.9794
492.8	20.29	1.16	B₂	0.9794
488.5	20.47	0.009	B₂	0.9794
480.3	20.82	0.284	A₁	0.9794
473.3	21.13	0.246	A₁	0.9794
472.5	21.16	0	A₂	0.9794
470.1	21.27	0.102	B₂	0.9794
450	22.22	0	A₂	0.9794
431.2	23.19	0.0339	B₁	0.9794
415.8	24.05	0.523	B₂	0.9794
404.1	24.75	0	A₂	0.9794
398.7	25.08	0.6	B₁	0.9794
390	25.64	0	A₂	0.9794
384.4	26.01	0	A₂	0.9794
382.4	26.15	0.282	B₁	0.9794
381.1	26.24	0.316	A₁	0.9794
362.6	27.58	0	A₂	0.9794
354.1	28.24	0.0737	B₂	0.9794
344.8	29.01	0.146	A₁	0.9794
337	29.67	0.194	B₂	0.9794
331.3	30.19	0	A₂	0.9794
328.8	30.42	0.0415	B₁	0.9794
320.4	31.21	0.0131	A₁	0.9794
316.2	31.62	0	A₂	0.9794
313.7	31.88	0.0017	B₁	0.9794
303.3	32.97	0.183	A₁	0.9794
285	35.08	0.261	B₁	0.9794
273.9	36.51	0	A₂	0.9794
268.6	37.23	8.14	A₁	0.9794
248.1	40.31	1.01	B₁	0.9794
233.3	42.86	0.448	A₁	0.9794
232.3	43.04	1.01	B₂	0.9794
224.9	44.46	0	A₂	0.9794
221.1	45.24	2.39	B₁	0.9794
215.5	46.41	1.57	B₂	0.9794
203.3	49.19	2.05	B₁	0.9794
196.4	50.93	0	A₂	0.9794
145.2	68.88	0	A₂	0.9794
139.3	71.77	0.0715	B₁	0.9794
123.5	81	0	A₂	0.9794
121.7	82.16	0.006	B₁	0.9794
109.9	91.02	0.0932	B₁	0.9794
108.6	92.1	0	A₂	0.9794
63.85	156.6	0.272	B₁	0.9794
55.36	180.6	3.51	B₁	0.9794
45.67	219	0	A₂	0.9794
25.93	385.6	0.0194	B₁	0.9794
21.93	456	0	A₂	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