NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	37.8	A₁	0.9597
3115	3.211	18.8	B₂	0.9597
3097	3.229	0.0352	A₁	0.9597
3097	3.229	0.976	B₂	0.9597
3082	3.245	21.6	A₁	0.9597
3081	3.245	98.4	B₂	0.9597
3081	3.245	19.6	A₁	0.9597
3081	3.246	8.62	B₂	0.9597
3072	3.256	23.4	A₁	0.9597
3071	3.257	18.5	B₂	0.9597
3070	3.257	0.325	A₁	0.9597
3068	3.259	0.465	B₂	0.9597
3067	3.26	2.54	A₁	0.9597
3067	3.261	2.9	B₂	0.9597
3066	3.262	5.11	A₁	0.9597
3066	3.262	0.722	B₂	0.9597
3064	3.263	9.65	A₁	0.9597
3062	3.266	12.9	B₂	0.9597
3062	3.266	1.78	A₁	0.9597
3062	3.266	0.0363	B₂	0.9597
1617	6.184	16.3	A₁	0.9691
1616	6.187	26.7	B₂	0.9691
1606	6.228	0.0163	A₁	0.9691
1603	6.237	3.18	B₂	0.9691
1603	6.239	36.1	A₁	0.9691
1594	6.273	205	B₂	0.9691
1592	6.28	121	A₁	0.9691
1587	6.303	390	A₁	0.9691
1584	6.315	21.4	B₂	0.9691
1576	6.347	59.8	A₁	0.9691
1568	6.378	27.4	B₂	0.9691
1559	6.415	14.8	A₁	0.9691
1553	6.439	74.4	B₂	0.9691
1544	6.476	0.965	A₁	0.9691
1531	6.531	20.1	A₁	0.9691
1529	6.54	129	B₂	0.9691
1525	6.56	117	B₂	0.9691
1520	6.58	0.308	A₁	0.9691
1519	6.585	5.13	B₂	0.9691
1500	6.667	24.1	A₁	0.9691
1491	6.708	47.3	B₂	0.9691
1490	6.711	18.9	A₁	0.9691
1478	6.767	7.41	B₂	0.9691
1477	6.772	10.8	A₁	0.9691
1475	6.779	32.8	B₂	0.9691
1470	6.804	0.0329	B₂	0.9691
1460	6.848	15	A₁	0.9691
1455	6.875	29.6	A₁	0.9691
1449	6.901	0.386	B₂	0.9691
1443	6.932	28.1	B₂	0.9691
1436	6.962	6.07	A₁	0.9691
1431	6.988	7.39	A₁	0.9691
1426	7.01	39.6	B₂	0.9691
1419	7.045	9.48	A₁	0.9691
1418	7.053	0.986	B₂	0.9691
1415	7.068	0.835	B₂	0.9691
1406	7.111	12.2	A₁	0.9691
1405	7.12	0.535	B₂	0.9691
1404	7.12	0.0041	A₁	0.9691
1399	7.148	0.866	B₂	0.9691
1393	7.179	0.0003	A₁	0.9691
1389	7.202	9.65	B₂	0.9691
1387	7.211	0.571	A₁	0.9691
1382	7.236	6.23	A₁	0.9691
1372	7.287	16.9	B₂	0.9691
1369	7.306	20.6	A₁	0.9691
1365	7.326	66.3	B₂	0.9691
1361	7.349	16.5	A₁	0.9691
1357	7.37	0.0354	B₂	0.9691
1351	7.402	59.5	A₁	0.9691
1349	7.412	8.77	B₂	0.9691
1341	7.458	72.5	A₁	0.9691
1331	7.51	122	B₂	0.9691
1324	7.553	33.9	A₁	0.9691
1323	7.557	110	B₂	0.9691
1320	7.576	15.6	B₂	0.9691
1314	7.611	37.1	A₁	0.9691
1297	7.708	16.2	A₁	0.9691
1294	7.726	64.1	B₂	0.9691
1283	7.794	6.65	A₁	0.9691
1279	7.816	4.42	B₂	0.9691
1276	7.84	0.0273	A₁	0.9691
1271	7.866	235	B₂	0.9691
1258	7.949	10.6	B₂	0.9691
1249	8.006	85.2	A₁	0.9691
1249	8.009	48	B₂	0.9691
1234	8.105	30.7	A₁	0.9691
1226	8.157	4.62	A₁	0.9691
1219	8.203	60.8	B₂	0.9691
1210	8.265	403	B₂	0.9691
1208	8.281	10.1	A₁	0.9691
1195	8.369	1.7	A₁	0.9691
1188	8.416	82.5	B₂	0.9691
1181	8.471	5.47	A₁	0.9691
1179	8.482	13.5	B₂	0.9691
1171	8.539	104	B₂	0.9691
1164	8.593	0.0109	A₁	0.9691
1158	8.636	13.2	B₂	0.9691
1152	8.678	0.37	A₁	0.9691
1148	8.709	112	B₂	0.9691
1143	8.747	33	B₂	0.9691
1143	8.75	0.518	A₁	0.9691
1125	8.888	0.0523	A₁	0.9691
1124	8.895	5.24	B₂	0.9691
1098	9.106	0.285	A₁	0.9691
1088	9.189	44.9	B₂	0.9691
1066	9.383	4.54	A₁	0.9794
1051	9.511	13	B₂	0.9794
1047	9.55	3.31	A₁	0.9794
1024	9.769	1.05	A₁	0.9794
1022	9.782	10.1	B₂	0.9794
1010	9.897	2.56	B₂	0.9794
985.9	10.14	1.96	A₁	0.9794
969.4	10.32	0.0092	B₁	0.9794
969.1	10.32	0	A₂	0.9794
965.8	10.35	0.265	B₁	0.9794
965	10.36	0	A₂	0.9794
960.4	10.41	1.34	B₁	0.9794
949.8	10.53	0	A₂	0.9794
940.5	10.63	1.78	B₁	0.9794
931.4	10.74	0	A₂	0.9794
925.4	10.81	2.48	A₁	0.9794
922.7	10.84	17.4	B₂	0.9794
908.2	11.01	90	B₁	0.9794
902.3	11.08	0.255	B₂	0.9794
899.7	11.11	0.0432	A₁	0.9794
898.6	11.13	0	A₂	0.9794
894.6	11.18	28.5	B₁	0.9794
864.4	11.57	0	A₂	0.9794
861.3	11.61	3.2	A₁	0.9794
845.2	11.83	0.0832	A₁	0.9794
844.3	11.84	90.4	B₁	0.9794
840.3	11.9	0	A₂	0.9794
836.2	11.96	11.4	B₂	0.9794
835.5	11.97	4.5	B₁	0.9794
813.2	12.3	0.0887	A₁	0.9794
813	12.3	1.71	B₂	0.9794
810.8	12.33	24.1	B₁	0.9794
804.7	12.43	0	A₂	0.9794
804.1	12.44	0.586	B₂	0.9794
796.8	12.55	0	A₂	0.9794
791.7	12.63	3.28	B₁	0.9794
788	12.69	0	A₂	0.9794
784.4	12.75	0.745	A₁	0.9794
766.7	13.04	2.62	B₂	0.9794
754.3	13.26	0.786	B₁	0.9794
752.2	13.29	0	A₂	0.9794
749	13.35	0.0004	A₁	0.9794
739.9	13.51	1.33	B₁	0.9794
736.5	13.58	0	A₂	0.9794
735.9	13.59	3.35	B₁	0.9794
724	13.81	3.1	B₂	0.9794
712.4	14.04	4.4	B₁	0.9794
708	14.13	0	A₂	0.9794
705	14.18	2.21	B₂	0.9794
692.4	14.44	0	A₂	0.9794
691.1	14.47	0.0157	B₁	0.9794
691	14.47	0.588	A₁	0.9794
688.6	14.52	0.506	B₂	0.9794
679.7	14.71	0.013	A₁	0.9794
665.2	15.03	0	A₂	0.9794
662.9	15.08	0.986	B₂	0.9794
658.4	15.19	0.0299	A₁	0.9794
644.7	15.51	4.18	B₁	0.9794
630.4	15.86	0.858	A₁	0.9794
624.5	16.01	0	A₂	0.9794
621.5	16.09	0.0233	B₂	0.9794
620	16.13	0.356	B₁	0.9794
610.4	16.38	1.4	B₁	0.9794
604.1	16.55	0.209	A₁	0.9794
603.3	16.57	0.0011	B₂	0.9794
602.3	16.6	0	A₂	0.9794
596.7	16.76	2.03	B₁	0.9794
591.1	16.92	4.37	B₂	0.9794
588.6	16.99	0	A₂	0.9794
586.7	17.04	0	A₁	0.9794
585.6	17.08	6.58	B₁	0.9794
578.3	17.29	0.739	B₂	0.9794
575.7	17.37	0.308	B₁	0.9794
575.3	17.38	0.0337	B₁	0.9794
572.4	17.47	0	A₂	0.9794
563.8	17.74	6.5	B₁	0.9794
560.2	17.85	0	A₂	0.9794
543.6	18.4	0.562	A₁	0.9794
541.7	18.46	0.2	B₁	0.9794
529.4	18.89	0.0061	A₁	0.9794
525	19.05	0.071	B₂	0.9794
524.3	19.07	0	A₂	0.9794
522.9	19.13	0.279	A₁	0.9794
518.3	19.3	0	A₂	0.9794
512.4	19.51	0.644	B₁	0.9794
508.3	19.67	3.79	B₂	0.9794
495.6	20.18	0.267	A₁	0.9794
493.3	20.27	1.25	B₂	0.9794
484.3	20.65	0.103	B₂	0.9794
481	20.79	1.17	A₁	0.9794
456.4	21.91	0	A₂	0.9794
453.5	22.05	0.141	B₁	0.9794
433.4	23.07	6.52	B₂	0.9794
432.1	23.14	0	A₂	0.9794
423.8	23.6	0.284	B₂	0.9794
421	23.76	0.0386	A₁	0.9794
403.4	24.79	0	A₂	0.9794
398.7	25.08	2.39	B₁	0.9794
397.4	25.16	0	A₂	0.9794
389.4	25.68	0	A₂	0.9794
385.8	25.92	0.304	B₁	0.9794
367.8	27.19	0.0511	A₁	0.9794
362	27.63	0.715	B₁	0.9794
346.1	28.9	0.0332	A₁	0.9794
342.5	29.19	0.389	B₁	0.9794
328.7	30.42	0.102	B₂	0.9794
318.7	31.38	0	A₂	0.9794
316.9	31.55	1.3	B₂	0.9794
316	31.64	0	A₂	0.9794
309.3	32.33	0.0614	B₁	0.9794
301	33.23	0	A₁	0.9794
297.4	33.62	0.166	B₁	0.9794
285.9	34.97	0.779	B₁	0.9794
270.2	37	9.25	B₂	0.9794
264.9	37.75	0	A₂	0.9794
248.1	40.31	2.86	B₁	0.9794
231.2	43.25	0	A₂	0.9794
228.5	43.77	7.39	B₂	0.9794
226.5	44.15	1.04	A₁	0.9794
225.3	44.39	1.39	B₁	0.9794
202.4	49.4	0.542	A₁	0.9794
199.6	50.1	0	A₂	0.9794
186.5	53.63	0.016	B₁	0.9794
173.6	57.59	1.27	B₁	0.9794
156.5	63.89	0	A₂	0.9794
140.6	71.14	0.0672	B₁	0.9794
112.2	89.13	0	A₂	0.9794
101.9	98.13	0.0005	B₁	0.9794
93.01	107.5	0	A₂	0.9794
66.84	149.6	0.979	B₁	0.9794
63.46	157.6	0	A₂	0.9794
51.86	192.8	2.8	B₁	0.9794
30.43	328.6	0	A₂	0.9794
25	399.9	0.0618	B₁	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