NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3117	3.208	7.98	A'	0.9597
3114	3.211	41.8	A'	0.9597
3095	3.231	38.1	A'	0.9597
3093	3.233	25.9	A'	0.9597
3091	3.235	0.591	A'	0.9597
3091	3.235	25.9	A'	0.9597
3084	3.242	46	A'	0.9597
3082	3.244	5.51	A'	0.9597
3076	3.251	6.52	A'	0.9597
3076	3.251	7.67	A'	0.9597
3073	3.254	2.85	A'	0.9597
3072	3.256	1.69	A'	0.9597
3070	3.257	27.8	A'	0.9597
3070	3.257	0.0698	A'	0.9597
3069	3.259	1.21	A'	0.9597
3067	3.26	7.5	A'	0.9597
3065	3.262	5.58	A'	0.9597
3063	3.265	0.329	A'	0.9597
1614	6.197	13.2	A'	0.9691
1608	6.219	73.9	A'	0.9691
1595	6.27	21.2	A'	0.9691
1585	6.307	43.2	A'	0.9691
1577	6.343	146	A'	0.9691
1574	6.351	79.5	A'	0.9691
1567	6.383	104	A'	0.9691
1558	6.418	90.5	A'	0.9691
1553	6.439	98.4	A'	0.9691
1543	6.483	6.17	A'	0.9691
1526	6.553	11.7	A'	0.9691
1518	6.587	4.17	A'	0.9691
1505	6.645	5.23	A'	0.9691
1500	6.666	2.85	A'	0.9691
1485	6.734	3.75	A'	0.9691
1475	6.779	79.1	A'	0.9691
1468	6.811	9.71	A'	0.9691
1460	6.851	2.12	A'	0.9691
1453	6.883	24.7	A'	0.9691
1447	6.912	3.96	A'	0.9691
1430	6.993	7.66	A'	0.9691
1427	7.006	22	A'	0.9691
1422	7.033	25.6	A'	0.9691
1415	7.067	43.6	A'	0.9691
1410	7.091	4.91	A'	0.9691
1394	7.172	19.3	A'	0.9691
1389	7.199	11.2	A'	0.9691
1386	7.217	66.3	A'	0.9691
1375	7.273	69.6	A'	0.9691
1371	7.296	3.88	A'	0.9691
1362	7.341	14.7	A'	0.9691
1357	7.372	60.7	A'	0.9691
1345	7.434	72.8	A'	0.9691
1340	7.463	111	A'	0.9691
1335	7.493	209	A'	0.9691
1326	7.541	8.14	A'	0.9691
1313	7.614	152	A'	0.9691
1287	7.771	27.2	A'	0.9691
1276	7.838	47.5	A'	0.9691
1267	7.894	91.2	A'	0.9691
1253	7.979	131	A'	0.9691
1243	8.047	31.4	A'	0.9691
1232	8.115	139	A'	0.9691
1227	8.148	88.2	A'	0.9691
1210	8.263	15.8	A'	0.9691
1201	8.326	5.4	A'	0.9691
1192	8.39	20.1	A'	0.9691
1187	8.423	6	A'	0.9691
1185	8.436	4.09	A'	0.9691
1176	8.507	61.5	A'	0.9691
1170	8.547	3.3	A'	0.9691
1168	8.563	44.3	A'	0.9691
1159	8.627	9.16	A'	0.9691
1154	8.667	29.1	A'	0.9691
1144	8.743	1.48	A'	0.9691
1128	8.866	1.82	A'	0.9691
1109	9.019	1.27	A'	0.9691
1088	9.195	12.5	A'	0.9691
1082	9.242	0.487	A'	0.9794
1074	9.313	1.32	A'	0.9794
1059	9.445	19.5	A'	0.9794
1017	9.832	8.68	A'	0.9794
985.3	10.15	17.9	A'	0.9794
983.2	10.17	0.659	A"	0.9794
974.2	10.26	0.105	A"	0.9794
966.9	10.34	0.428	A"	0.9794
963	10.38	0.0104	A"	0.9794
960.3	10.41	0.105	A"	0.9794
956.4	10.46	0.0025	A"	0.9794
942	10.62	149	A'	0.9794
919.6	10.87	0.324	A"	0.9794
915.4	10.92	29.8	A'	0.9794
908.6	11.01	33	A"	0.9794
891.6	11.22	39.3	A"	0.9794
883.8	11.32	3.94	A'	0.9794
881.1	11.35	24.3	A"	0.9794
860.5	11.62	15.2	A"	0.9794
849.8	11.77	36.9	A'	0.9794
843.2	11.86	15.8	A"	0.9794
840.6	11.9	42.4	A"	0.9794
825	12.12	0.823	A'	0.9794
818.4	12.22	13.1	A"	0.9794
815.8	12.26	0.603	A"	0.9794
803.2	12.45	36.5	A'	0.9794
798.8	12.52	10.3	A'	0.9794
795.5	12.57	1.78	A"	0.9794
793.3	12.61	0.167	A"	0.9794
779.8	12.82	2.98	A"	0.9794
760	13.16	7.81	A"	0.9794
756.6	13.22	2.06	A"	0.9794
753.4	13.27	12.7	A'	0.9794
743.6	13.45	17.9	A"	0.9794
737.7	13.55	1.69	A'	0.9794
727.5	13.75	38.2	A'	0.9794
721.4	13.86	0.129	A"	0.9794
712.1	14.04	0.228	A'	0.9794
708	14.12	9.94	A"	0.9794
697.3	14.34	1.14	A"	0.9794
685.2	14.59	0.0047	A"	0.9794
668	14.97	6.55	A"	0.9794
664.3	15.05	22.1	A'	0.9794
643	15.55	7.85	A'	0.9794
634.9	15.75	0.154	A"	0.9794
614.4	16.28	31.9	A'	0.9794
609.1	16.42	2.36	A'	0.9794
592.8	16.87	0.0002	A"	0.9794
584.1	17.12	0.0251	A"	0.9794
581.8	17.19	2.17	A"	0.9794
581.2	17.21	0.472	A'	0.9794
571.7	17.49	1.68	A"	0.9794
566.3	17.66	0.709	A'	0.9794
538.5	18.57	12.8	A'	0.9794
536.8	18.63	6.07	A"	0.9794
533.4	18.75	8.68	A'	0.9794
525.1	19.04	5.15	A'	0.9794
521.6	19.17	0.01	A"	0.9794
507.5	19.7	2.11	A'	0.9794
504	19.84	0.0703	A"	0.9794
498.2	20.07	0.0005	A"	0.9794
486.9	20.54	2.5	A"	0.9794
478.2	20.91	1.9	A'	0.9794
470.1	21.27	17.1	A'	0.9794
455.3	21.97	4.63	A'	0.9794
454.6	22	0.0784	A"	0.9794
444.8	22.48	2.96	A'	0.9794
423.8	23.6	6.33	A'	0.9794
390.8	25.59	0.0867	A"	0.9794
379.5	26.35	10.1	A'	0.9794
368.1	27.16	0.147	A"	0.9794
339.1	29.49	0.328	A"	0.9794
337.5	29.63	46.9	A'	0.9794
332.2	30.1	0.474	A"	0.9794
308.7	32.39	21.4	A'	0.9794
307.8	32.49	0.0042	A"	0.9794
293.4	34.09	0.289	A"	0.9794
256.3	39.02	0.0981	A"	0.9794
252.8	39.55	5.15	A'	0.9794
247.1	40.47	0.352	A"	0.9794
214.5	46.61	9.75	A'	0.9794
199	50.24	6.27	A"	0.9794
188.2	53.15	0.0595	A"	0.9794
170.3	58.71	0.439	A"	0.9794
159	62.9	0.0271	A"	0.9794
150.3	66.54	0.484	A"	0.9794
121.1	82.57	3.84	A'	0.9794
103	97.06	1.32	A"	0.9794
74.71	133.8	0.321	A"	0.9794
66.7	149.9	0.493	A"	0.9794
30.5	327.8	0.645	A"	0.9794
22.59	442.7	0.0013	A"	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