NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3130	3.195	1.861	A	0.9597
3129	3.196	33.01	A	0.9597
3124	3.202	35.69	A	0.9597
3109	3.216	7.027	A	0.9597
3108	3.217	5.712	A	0.9597
3102	3.223	50.37	A	0.9597
3097	3.228	109.2	A	0.9597
3096	3.23	167.4	A	0.9597
3095	3.231	80.6	A	0.9597
3091	3.235	8.289	A	0.9597
3089	3.237	8.002	A	0.9597
3088	3.239	4.8	A	0.9597
3086	3.241	8.422	A	0.9597
3085	3.242	1.986	A	0.9597
3082	3.245	40.15	A	0.9597
3081	3.246	5.313	A	0.9597
3078	3.249	1.78	A	0.9597
3076	3.251	8.976	A	0.9597
3074	3.253	0.6459	A	0.9597
3063	3.265	69.4	A	0.9597
3060	3.267	108.6	A	0.9597
3060	3.268	21.69	A	0.9597
3058	3.27	57.77	A	0.9597
3048	3.281	46.52	A	0.9597
3046	3.283	10.91	A	0.9597
3045	3.284	58.12	A	0.9597
3044	3.285	1.223	A	0.9597
3044	3.285	2.98	A	0.9597
3042	3.287	22.04	A	0.9597
3042	3.287	126.8	A	0.9597
1612	6.205	13.69	A	0.9691
1609	6.216	34.65	A	0.9691
1608	6.218	4.658	A	0.9691
1602	6.244	8.382	A	0.9691
1595	6.27	30.74	A	0.9691
1594	6.273	17.33	A	0.9691
1590	6.288	64.82	A	0.9691
1582	6.32	247.5	A	0.9691
1575	6.35	385.9	A	0.9691
1574	6.354	82.88	A	0.9691
1573	6.357	45.3	A	0.9691
1569	6.372	16.12	A	0.9691
1564	6.394	2390	A	0.9691
1556	6.428	3200	A	0.9691
1550	6.451	11.87	A	0.9691
1533	6.522	450.9	A	0.9691
1527	6.55	162.5	A	0.9691
1510	6.624	35.06	A	0.9691
1504	6.647	119.9	A	0.9691
1501	6.662	67.35	A	0.9691
1494	6.695	141.2	A	0.9691
1492	6.703	169.5	A	0.9691
1485	6.733	157.7	A	0.9691
1480	6.758	115.7	A	0.9691
1471	6.798	28.6	A	0.9691
1470	6.801	229.2	A	0.9691
1460	6.851	49.21	A	0.9691
1451	6.893	5.442	A	0.9691
1449	6.902	33.86	A	0.9691
1445	6.921	0.6376	A	0.9691
1441	6.939	42.08	A	0.9691
1434	6.972	1215	A	0.9691
1431	6.989	30.82	A	0.9691
1423	7.029	348.4	A	0.9691
1419	7.049	74.2	A	0.9691
1402	7.135	223.2	A	0.9691
1399	7.15	441.2	A	0.9691
1387	7.21	82.94	A	0.9691
1373	7.282	232.7	A	0.9691
1363	7.336	24.82	A	0.9691
1357	7.369	85.45	A	0.9691
1347	7.425	127.4	A	0.9691
1341	7.455	0.8239	A	0.9691
1336	7.487	473.7	A	0.9691
1332	7.506	59.67	A	0.9691
1331	7.512	39.17	A	0.9691
1326	7.541	582.3	A	0.9691
1321	7.57	24.44	A	0.9691
1319	7.584	11.62	A	0.9691
1315	7.604	246.8	A	0.9691
1310	7.636	35.7	A	0.9691
1308	7.643	68.66	A	0.9691
1307	7.651	1.5	A	0.9691
1300	7.693	244.8	A	0.9691
1295	7.724	879.4	A	0.9691
1287	7.769	403	A	0.9691
1282	7.798	144.3	A	0.9691
1279	7.82	24.11	A	0.9691
1276	7.837	915.6	A	0.9691
1261	7.932	80.64	A	0.9691
1257	7.957	1574	A	0.9691
1254	7.977	332.7	A	0.9691
1242	8.051	236.5	A	0.9691
1235	8.097	121.4	A	0.9691
1231	8.127	391.7	A	0.9691
1225	8.161	1193	A	0.9691
1222	8.186	14.63	A	0.9691
1221	8.19	1081	A	0.9691
1209	8.27	470.8	A	0.9691
1201	8.324	283.2	A	0.9691
1194	8.372	280	A	0.9691
1191	8.395	638.1	A	0.9691
1181	8.467	38.04	A	0.9691
1169	8.554	90.87	A	0.9691
1168	8.564	6.49	A	0.9691
1166	8.575	9.782	A	0.9691
1159	8.628	35.61	A	0.9691
1155	8.66	3.597	A	0.9691
1147	8.721	2.283	A	0.9691
1125	8.89	22.01	A	0.9691
1121	8.918	268.3	A	0.9691
1112	8.991	2.544	A	0.9691
1106	9.038	107.7	A	0.9691
1106	9.043	189.9	A	0.9691
1100	9.089	28.26	A	0.9691
1094	9.144	52.97	A	0.9691
1086	9.207	2.391	A	0.9691
1085	9.215	10.68	A	0.9794
1070	9.345	72.6	A	0.9794
1069	9.358	35	A	0.9794
1067	9.375	26.66	A	0.9794
1060	9.433	5.672	A	0.9794
1058	9.453	113.1	A	0.9794
1052	9.504	42.05	A	0.9794
1025	9.755	11.49	A	0.9794
1001	9.992	5.956	A	0.9794
997.9	10.02	41.66	A	0.9794
995.1	10.05	72.39	A	0.9794
992.8	10.07	118.5	A	0.9794
987	10.13	42.91	A	0.9794
940.4	10.63	0.0277	A	0.9794
938.6	10.65	0.0388	A	0.9794
937.6	10.67	0.0181	A	0.9794
929.5	10.76	0.0352	A	0.9794
922.8	10.84	23.55	A	0.9794
919.8	10.87	0.8622	A	0.9794
910.4	10.98	0.4293	A	0.9794
906.3	11.03	3.453	A	0.9794
905.6	11.04	1.072	A	0.9794
901.6	11.09	1.075	A	0.9794
893	11.2	0.6109	A	0.9794
882	11.34	0.0717	A	0.9794
875.8	11.42	14.53	A	0.9794
863.8	11.58	19.74	A	0.9794
856.5	11.68	0.9011	A	0.9794
850.4	11.76	68.15	A	0.9794
849.4	11.77	3.358	A	0.9794
845	11.83	0.9572	A	0.9794
842.8	11.86	0.9951	A	0.9794
840.1	11.9	1.255	A	0.9794
836.7	11.95	4.102	A	0.9794
831.7	12.02	2.812	A	0.9794
826.9	12.09	50.99	A	0.9794
824.6	12.13	27.99	A	0.9794
819.2	12.21	18.98	A	0.9794
813.3	12.3	5.095	A	0.9794
801.1	12.48	9.482	A	0.9794
797.3	12.54	15.83	A	0.9794
783.9	12.76	7.555	A	0.9794
781.6	12.79	1.333	A	0.9794
776.1	12.89	1.553	A	0.9794
770.6	12.98	38.94	A	0.9794
765.5	13.06	24.94	A	0.9794
759.5	13.17	9.056	A	0.9794
752.9	13.28	7.245	A	0.9794
750.4	13.33	41.78	A	0.9794
749	13.35	60.45	A	0.9794
748.1	13.37	10.74	A	0.9794
742	13.48	27.25	A	0.9794
736.1	13.59	23.43	A	0.9794
733.2	13.64	23.07	A	0.9794
732.2	13.66	4.975	A	0.9794
728.3	13.73	3.656	A	0.9794
726.4	13.77	1.259	A	0.9794
721.3	13.86	47.7	A	0.9794
720.6	13.88	2.346	A	0.9794
718.2	13.92	4.865	A	0.9794
704.8	14.19	9.836	A	0.9794
698.1	14.32	0.0321	A	0.9794
696.6	14.36	7.199	A	0.9794
689.7	14.5	1.923	A	0.9794
689	14.51	9.367	A	0.9794
686.9	14.56	0.1706	A	0.9794
680.6	14.69	1.894	A	0.9794
668.1	14.97	0.7156	A	0.9794
664.9	15.04	6.653	A	0.9794
647.7	15.44	2.103	A	0.9794
646.4	15.47	1.139	A	0.9794
644.7	15.51	2.064	A	0.9794
634.6	15.76	2.029	A	0.9794
629	15.9	2.341	A	0.9794
625.9	15.98	32.51	A	0.9794
619.6	16.14	10.56	A	0.9794
618.7	16.16	14.9	A	0.9794
614.5	16.27	34.58	A	0.9794
601.7	16.62	0.6085	A	0.9794
588.4	16.99	0.0136	A	0.9794
586.7	17.04	0.6616	A	0.9794
583.3	17.14	0.7352	A	0.9794
569.7	17.55	29.58	A	0.9794
556.1	17.98	0.732	A	0.9794
555.8	17.99	0.3673	A	0.9794
550.8	18.16	0.5396	A	0.9794
548.1	18.24	1.067	A	0.9794
540	18.52	0.2585	A	0.9794
531.4	18.82	2.041	A	0.9794
524.5	19.06	0.8269	A	0.9794
520.6	19.21	2.272	A	0.9794
517.2	19.34	16.11	A	0.9794
499.3	20.03	10.44	A	0.9794
484.1	20.66	6.58	A	0.9794
481.5	20.77	16.03	A	0.9794
471.4	21.22	10.53	A	0.9794
467.8	21.38	1.427	A	0.9794
465.8	21.47	4.476	A	0.9794
445.7	22.44	1.453	A	0.9794
442.7	22.59	1.052	A	0.9794
441.9	22.63	2.163	A	0.9794
439.8	22.74	1.437	A	0.9794
430.9	23.21	2.577	A	0.9794
426.4	23.45	11.77	A	0.9794
414.1	24.15	0.139	A	0.9794
413.1	24.21	0.8344	A	0.9794
403.4	24.79	0.4437	A	0.9794
401.6	24.9	4.002	A	0.9794
387.3	25.82	1.661	A	0.9794
363.3	27.53	0.5073	A	0.9794
352.3	28.38	0.4064	A	0.9794
341.1	29.32	10.1	A	0.9794
326.6	30.61	60.9	A	0.9794
321.2	31.14	18.92	A	0.9794
309.5	32.31	5.703	A	0.9794
301.3	33.19	0.755	A	0.9794
300	33.34	11.83	A	0.9794
292.2	34.23	0.0161	A	0.9794
276.3	36.19	0.2811	A	0.9794
268.6	37.23	4.998	A	0.9794
263.7	37.91	6.512	A	0.9794
244.1	40.96	0.2547	A	0.9794
235.8	42.4	1.58	A	0.9794
207.5	48.18	0.8231	A	0.9794
203.6	49.11	1.863	A	0.9794
185.8	53.83	1.457	A	0.9794
178	56.16	0.4433	A	0.9794
162.6	61.5	1.825	A	0.9794
149.1	67.09	0.33	A	0.9794
139.8	71.53	0.0321	A	0.9794
137.6	72.67	1.795	A	0.9794
116.3	86.01	0.2018	A	0.9794
114.5	87.33	0.2473	A	0.9794
110.5	90.54	0.3758	A	0.9794
97.85	102.2	0.384	A	0.9794
84.08	118.9	0.0634	A	0.9794
78.57	127.3	0.0906	A	0.9794
67.8	147.5	0.0886	A	0.9794
59.68	167.6	0.1354	A	0.9794
58.82	170	0.1979	A	0.9794
41.23	242.5	0.2094	A	0.9794
38.16	262.1	0.1905	A	0.9794
33.41	299.3	0.0098	A	0.9794
21.06	474.8	0.033	A	0.9794
12.79	781.6	0.0172	A	0.9794
6.923	1444	0.0248	A	0.9794
3.525	2837	0.002	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:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS