NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3152	3.172	11.7	A	0.9597
3152	3.173	0.432	B	0.9597
3143	3.182	1.35	A	0.9597
3133	3.191	0.109	A	0.9597
3133	3.191	56.8	B	0.9597
3131	3.194	4.07	B	0.9597
3131	3.194	18.9	A	0.9597
3130	3.195	22.4	B	0.9597
3115	3.211	0.186	A	0.9597
3115	3.211	0.0974	B	0.9597
3112	3.213	0.0795	A	0.9597
3112	3.214	20.5	B	0.9597
3111	3.214	2.02	A	0.9597
3110	3.215	0.195	B	0.9597
3109	3.217	2.58	A	0.9597
3107	3.218	16.6	A	0.9597
3107	3.218	2.19	B	0.9597
3104	3.221	5.82	B	0.9597
3096	3.23	0.843	A	0.9597
3096	3.23	6.9	B	0.9597
3093	3.233	1.07	A	0.9597
3092	3.234	3.88	B	0.9597
3092	3.234	1.19	A	0.9597
3090	3.236	2.7	A	0.9597
3090	3.236	0.573	B	0.9597
3085	3.241	0.175	A	0.9597
3085	3.241	0.295	B	0.9597
3082	3.244	1.97	B	0.9597
1607	6.223	0.232	B	0.9691
1595	6.271	14.7	B	0.9691
1595	6.271	2.48	A	0.9691
1590	6.29	52.5	B	0.9691
1583	6.317	66	A	0.9691
1577	6.34	46.4	A	0.9691
1576	6.345	1.04e+3	B	0.9691
1562	6.403	39.1	A	0.9691
1552	6.443	92.6	A	0.9691
1551	6.448	467	B	0.9691
1546	6.469	9.65	A	0.9691
1543	6.48	385	B	0.9691
1541	6.488	0.902	A	0.9691
1541	6.489	624	B	0.9691
1516	6.598	1.21e+3	B	0.9691
1509	6.628	53	A	0.9691
1497	6.678	12.4	A	0.9691
1497	6.682	4.55	B	0.9691
1491	6.709	84.6	B	0.9691
1490	6.709	4.54	A	0.9691
1480	6.759	32.7	A	0.9691
1479	6.759	0.53	B	0.9691
1474	6.784	4.84	B	0.9691
1473	6.79	4.62	A	0.9691
1471	6.797	5.95	A	0.9691
1455	6.872	798	B	0.9691
1446	6.915	136	B	0.9691
1445	6.921	57	A	0.9691
1437	6.958	66.7	A	0.9691
1434	6.971	280	B	0.9691
1424	7.022	12.4	B	0.9691
1419	7.046	1.46	A	0.9691
1419	7.048	46.8	B	0.9691
1412	7.081	28.4	A	0.9691
1371	7.291	109	A	0.9691
1369	7.305	72.9	B	0.9691
1355	7.382	13.6	B	0.9691
1354	7.386	14.1	A	0.9691
1348	7.416	120	B	0.9691
1346	7.43	7.24	A	0.9691
1344	7.443	8.46	B	0.9691
1342	7.449	2.98	A	0.9691
1327	7.535	33.9	A	0.9691
1321	7.572	433	A	0.9691
1320	7.574	2.54e+3	B	0.9691
1319	7.581	0.345	A	0.9691
1318	7.584	8.13	B	0.9691
1315	7.606	5.03	B	0.9691
1298	7.702	38.8	A	0.9691
1298	7.706	460	B	0.9691
1293	7.736	4.44	A	0.9691
1278	7.823	358	B	0.9691
1275	7.842	27.9	A	0.9691
1266	7.901	0.514	A	0.9691
1261	7.932	324	B	0.9691
1255	7.97	40	B	0.9691
1252	7.987	6.69	A	0.9691
1248	8.014	11.7	A	0.9691
1245	8.035	840	B	0.9691
1238	8.078	243	B	0.9691
1232	8.117	129	A	0.9691
1222	8.183	2.79	B	0.9691
1210	8.264	0.0143	A	0.9691
1201	8.323	20.8	B	0.9691
1200	8.336	23.6	A	0.9691
1180	8.471	0.698	A	0.9691
1179	8.479	96.1	B	0.9691
1178	8.488	0.519	A	0.9691
1176	8.5	70.9	A	0.9691
1172	8.536	69.3	B	0.9691
1150	8.693	0.124	A	0.9691
1149	8.704	23.1	B	0.9691
1124	8.895	1.76	B	0.9691
1123	8.907	4.61	A	0.9691
1118	8.941	1.64	B	0.9691
1108	9.022	108	B	0.9691
1108	9.026	7.68	A	0.9691
1081	9.248	30.1	A	0.9691
1079	9.264	11.5	B	0.9794
1079	9.269	7.79	A	0.9794
1079	9.27	145	B	0.9691
1068	9.362	0.002	A	0.9794
1061	9.425	5.74	B	0.9794
1057	9.458	7.71	A	0.9794
1047	9.552	276	B	0.9794
1025	9.756	0.309	A	0.9794
997.3	10.03	3.03	B	0.9794
995.5	10.05	27.7	A	0.9794
993.5	10.07	0.0016	B	0.9794
993.5	10.07	0.0052	A	0.9794
991	10.09	6.11	B	0.9794
985.4	10.15	0.0004	A	0.9794
981.6	10.19	25.8	A	0.9794
978.3	10.22	139	B	0.9794
971.6	10.29	0.0132	B	0.9794
971.6	10.29	0.0594	A	0.9794
964.8	10.37	0.0253	B	0.9794
964.6	10.37	0.0746	A	0.9794
944.9	10.58	0.566	B	0.9794
944.8	10.58	0.0462	A	0.9794
937.1	10.67	0.881	B	0.9794
919.8	10.87	0.305	A	0.9794
905.8	11.04	0.0055	A	0.9794
905.6	11.04	0.067	B	0.9794
897.6	11.14	0.342	B	0.9794
896.5	11.15	0.0987	A	0.9794
885.6	11.29	20.9	B	0.9794
863.8	11.58	0.0879	A	0.9794
854	11.71	0.0194	A	0.9794
853.9	11.71	0.0474	B	0.9794
851.3	11.75	0.0365	A	0.9794
847.6	11.8	2.44	B	0.9794
841.5	11.88	51.6	B	0.9794
838.7	11.92	0.468	A	0.9794
808.4	12.37	0.857	A	0.9794
808.1	12.37	3.83	B	0.9794
805.6	12.41	16.8	A	0.9794
801.6	12.47	123	B	0.9794
793	12.61	37.2	B	0.9794
792.7	12.62	2	A	0.9794
773.2	12.93	43.7	A	0.9794
772.8	12.94	204	B	0.9794
770.2	12.98	16.8	A	0.9794
762.9	13.11	365	B	0.9794
761.5	13.13	0.0503	A	0.9794
759.4	13.17	41.5	B	0.9794
756.4	13.22	174	B	0.9794
756.2	13.22	4.73	A	0.9794
744.2	13.44	2.96	B	0.9794
741.3	13.49	0.114	A	0.9794
729.2	13.71	0.513	B	0.9794
728.3	13.73	0.714	A	0.9794
715.2	13.98	7.61	A	0.9794
712.1	14.04	1.34	A	0.9794
707.7	14.13	0.112	B	0.9794
706.2	14.16	4.7	B	0.9794
693	14.43	0.0343	A	0.9794
676	14.79	9.58	B	0.9794
674.3	14.83	0.744	A	0.9794
673.3	14.85	9.91	B	0.9794
662.1	15.1	13.2	A	0.9794
661.1	15.13	5.81	B	0.9794
655.2	15.26	47.6	B	0.9794
641.1	15.6	20.5	A	0.9794
631.9	15.82	0.119	A	0.9794
618.1	16.18	96.2	B	0.9794
617.2	16.2	2.63	A	0.9794
613.8	16.29	0.616	B	0.9794
603.8	16.56	0.359	A	0.9794
601.2	16.63	3.06	A	0.9794
601	16.64	3.74	B	0.9794
598.2	16.72	6.89	B	0.9794
576.9	17.33	8.19	B	0.9794
569.1	17.57	0.0004	A	0.9794
565.6	17.68	0.68	B	0.9794
548.5	18.23	0.542	A	0.9794
533.4	18.75	0.0233	A	0.9794
530.4	18.85	0.149	A	0.9794
517	19.34	0.0005	A	0.9794
516.9	19.35	0.591	B	0.9794
502.1	19.92	7.19	B	0.9794
492.8	20.29	6.39	B	0.9794
488.8	20.46	0.0061	A	0.9794
474.1	21.09	1.29	B	0.9794
467.3	21.4	0.0286	A	0.9794
465.7	21.47	10.5	B	0.9794
455.4	21.96	1.43	A	0.9794
451.7	22.14	21.9	B	0.9794
451.2	22.16	0.857	A	0.9794
442	22.62	0.702	B	0.9794
421.5	23.73	0.543	A	0.9794
420.2	23.8	5.04	B	0.9794
411.2	24.32	45.1	B	0.9794
409.8	24.4	1.21	A	0.9794
405.9	24.64	0.809	A	0.9794
404.7	24.71	20	B	0.9794
395.7	25.27	4.5	A	0.9794
385.3	25.95	3.87	A	0.9794
377.8	26.47	2.17	B	0.9794
354.8	28.18	5.02	B	0.9794
347.7	28.76	2.27	A	0.9794
344.8	29.01	9.98	B	0.9794
314.9	31.76	0.0015	A	0.9794
311.5	32.1	3.33	B	0.9794
298.2	33.54	13.7	B	0.9794
276.1	36.22	7.76	A	0.9794
260	38.47	0.86	B	0.9794
259.1	38.59	0.0701	A	0.9794
254.6	39.28	1.68	B	0.9794
220.7	45.32	1.89	B	0.9794
219.8	45.49	0.431	A	0.9794
194.9	51.3	0.232	A	0.9794
179	55.86	0.003	A	0.9794
174.3	57.39	23.5	B	0.9794
162.5	61.55	0.887	B	0.9794
139.3	71.8	0.0155	A	0.9794
136.8	73.09	1.55	B	0.9794
134.5	74.37	0.12	A	0.9794
113.3	88.29	4.58	B	0.9794
110.1	90.87	0.098	A	0.9794
103.6	96.52	1.37	B	0.9794
100.9	99.15	0.347	B	0.9794
84.68	118.1	0.0156	A	0.9794
61.24	163.3	0	A	0.9794
60.2	166.1	0.0161	B	0.9794
47.86	208.9	1.78	B	0.9794
44.74	223.5	0.0028	A	0.9794
38.44	260.2	0.0103	A	0.9794
14.6	684.8	0.102	B	0.9794
12.28	814.1	0.0134	A	0.9794
9.858	1014	0.0002	A	0.9794
3.88	2577	0.106	B	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