NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	2.75	A'	0.9597
3115	3.21	1.84	A'	0.9597
3107	3.219	7.93	A'	0.9597
3105	3.221	2.31	A'	0.9597
3102	3.224	1.76	A'	0.9597
3096	3.23	0.286	A'	0.9597
3095	3.232	0.413	A'	0.9597
3094	3.232	0.625	A'	0.9597
3091	3.235	0.137	A'	0.9597
3090	3.236	2.09	A'	0.9597
3085	3.241	0.467	A'	0.9597
3083	3.243	3.39	A'	0.9597
3082	3.245	0.238	A'	0.9597
3082	3.245	1.88	A'	0.9597
3081	3.246	0.378	A'	0.9597
3081	3.246	0.2	A'	0.9597
3078	3.249	0.186	A'	0.9597
3074	3.253	0.64	A'	0.9597
3072	3.255	0.384	A'	0.9597
3070	3.257	0.378	A'	0.9597
1598	6.257	214	A'	0.9691
1587	6.301	112	A'	0.9691
1581	6.326	25.4	A'	0.9691
1564	6.393	426	A'	0.9691
1561	6.406	31.7	A'	0.9691
1548	6.46	33.8	A'	0.9691
1542	6.483	7.86	A'	0.9691
1535	6.514	681	A'	0.9691
1531	6.532	413	A'	0.9691
1524	6.561	268	A'	0.9691
1518	6.589	33.1	A'	0.9691
1513	6.608	35	A'	0.9691
1501	6.664	31.4	A'	0.9691
1482	6.746	16.7	A'	0.9691
1473	6.788	65.3	A'	0.9691
1459	6.854	83.4	A'	0.9691
1445	6.922	96.8	A'	0.9691
1437	6.957	186	A'	0.9691
1426	7.011	3.74	A'	0.9691
1425	7.015	4.52	A'	0.9691
1422	7.03	8.2	A'	0.9691
1401	7.137	418	A'	0.9691
1384	7.226	7.49	A'	0.9691
1381	7.239	448	A'	0.9691
1367	7.316	522	A'	0.9691
1356	7.375	3.08	A'	0.9691
1351	7.401	676	A'	0.9691
1347	7.426	53.3	A'	0.9691
1337	7.478	562	A'	0.9691
1305	7.661	1.96	A'	0.9691
1292	7.739	49.7	A'	0.9691
1287	7.771	5.97	A'	0.9691
1281	7.805	256	A'	0.9691
1278	7.824	7.06	A'	0.9691
1276	7.834	105	A'	0.9691
1259	7.94	52.9	A'	0.9691
1245	8.035	63.7	A'	0.9691
1238	8.075	23	A'	0.9691
1233	8.109	94.1	A'	0.9691
1216	8.227	157	A'	0.9691
1208	8.28	26	A'	0.9691
1205	8.301	20.4	A'	0.9691
1196	8.361	461	A'	0.9691
1184	8.447	18.2	A'	0.9691
1179	8.479	120	A'	0.9691
1169	8.557	56.9	A'	0.9691
1167	8.566	3.53	A'	0.9691
1161	8.613	33.4	A'	0.9691
1140	8.775	365	A'	0.9691
1116	8.963	0.767	A'	0.9691
1105	9.053	28.5	A'	0.9691
1084	9.228	6.94	A'	0.9691
1044	9.581	15.1	A'	0.9794
1034	9.668	13.8	A'	0.9794
1025	9.752	11	A'	0.9794
1008	9.92	0.0033	A"	0.9794
1002	9.981	0.11	A"	0.9794
981.3	10.19	1.16	A"	0.9794
974.6	10.26	5.21	A"	0.9794
970.9	10.3	0.0034	A"	0.9794
965.4	10.36	1.61	A"	0.9794
960.1	10.42	1.88	A"	0.9794
955.2	10.47	2.53	A'	0.9794
934.5	10.7	6.16	A"	0.9794
925.1	10.81	51.6	A"	0.9794
908.3	11.01	0.631	A'	0.9794
903	11.07	8.39	A"	0.9794
897.2	11.15	21	A"	0.9794
893.1	11.2	9.73	A"	0.9794
892.6	11.2	0.875	A'	0.9794
875.7	11.42	0.247	A"	0.9794
873.5	11.45	17.2	A'	0.9794
872.3	11.46	0.47	A"	0.9794
856.7	11.67	0.006	A"	0.9794
851.1	11.75	0.498	A'	0.9794
834.4	11.99	14.3	A'	0.9794
831.2	12.03	14.4	A"	0.9794
823.3	12.15	25.8	A"	0.9794
818	12.22	5.99	A"	0.9794
780.3	12.82	2.15	A'	0.9794
772.3	12.95	0.165	A"	0.9794
760.7	13.15	11.7	A'	0.9794
759.7	13.16	33	A"	0.9794
758	13.19	1.2	A"	0.9794
756.5	13.22	36.7	A"	0.9794
754.1	13.26	2.97	A'	0.9794
742	13.48	0.0799	A"	0.9794
730.8	13.68	2.31	A'	0.9794
722	13.85	1.46	A"	0.9794
709.3	14.1	6.95	A'	0.9794
703.5	14.22	0.254	A"	0.9794
696.9	14.35	13.5	A'	0.9794
675.6	14.8	11.2	A"	0.9794
650.8	15.37	6.24	A'	0.9794
616.3	16.23	0.512	A'	0.9794
605.3	16.52	0.589	A"	0.9794
604.8	16.53	57.3	A'	0.9794
579.2	17.27	19.6	A'	0.9794
557.4	17.94	0.0661	A"	0.9794
542.3	18.44	5.23	A'	0.9794
529.8	18.87	5.87	A'	0.9794
511.6	19.55	0.0944	A"	0.9794
509.3	19.64	8.49	A'	0.9794
502.1	19.92	0.405	A"	0.9794
498.3	20.07	1.19	A"	0.9794
496.5	20.14	79.3	A'	0.9794
469.3	21.31	0	A"	0.9794
465.8	21.47	4.69	A'	0.9794
455.9	21.93	11.6	A'	0.9794
451.2	22.17	0.84	A"	0.9794
436.3	22.92	19.1	A"	0.9794
426.8	23.43	15.8	A'	0.9794
418.6	23.89	6.64	A"	0.9794
398.4	25.1	0.322	A"	0.9794
393.6	25.41	1.78	A'	0.9794
378.5	26.42	2.01	A"	0.9794
351.3	28.46	0.609	A"	0.9794
346.6	28.85	15	A'	0.9794
313.6	31.89	6.94	A'	0.9794
307.1	32.57	0.128	A"	0.9794
277.1	36.08	0.873	A"	0.9794
256.9	38.92	0.11	A"	0.9794
225	44.45	4.83	A"	0.9794
222.8	44.89	1.07	A'	0.9794
175.8	56.88	0.238	A"	0.9794
162.2	61.66	0.0581	A'	0.9794
159	62.88	0.611	A"	0.9794
140.9	70.99	0.497	A"	0.9794
136	73.52	1.13	A'	0.9794
124.7	80.22	0.188	A"	0.9794
78.58	127.3	0.717	A"	0.9794
62.11	161	0.0024	A"	0.9794
59.77	167.3	0.309	A'	0.9794
49.34	202.7	0.0343	A"	0.9794
28.21	354.5	0.0436	A"	0.9794
16.25	615.4	0.775	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