NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	4.969	A	0.9597
3124	3.201	22.18	A	0.9597
3114	3.211	12.7	A	0.9597
3104	3.222	110.5	A	0.9597
3099	3.227	129.4	A	0.9597
3098	3.227	120.4	A	0.9597
3098	3.228	3.15	A	0.9597
3096	3.23	22.04	A	0.9597
3096	3.23	40.93	A	0.9597
3093	3.233	4.144	A	0.9597
3090	3.236	11.12	A	0.9597
3082	3.244	0.0623	A	0.9597
3082	3.244	0.4079	A	0.9597
3080	3.247	28.68	A	0.9597
3079	3.248	2.975	A	0.9597
3077	3.25	6.744	A	0.9597
3075	3.252	9.24	A	0.9597
3067	3.26	0.7154	A	0.9597
3066	3.261	2.596	A	0.9597
3066	3.262	40.41	A	0.9597
3063	3.265	56.53	A	0.9597
3056	3.272	80.88	A	0.9597
3050	3.279	7.319	A	0.9597
3047	3.282	14.27	A	0.9597
3047	3.282	30.96	A	0.9597
3040	3.289	20.13	A	0.9597
3038	3.291	123.1	A	0.9597
3037	3.292	93.3	A	0.9597
1614	6.196	2.449	A	0.9691
1607	6.222	24.39	A	0.9691
1606	6.228	5.522	A	0.9691
1603	6.239	137.1	A	0.9691
1596	6.265	313.5	A	0.9691
1591	6.283	26.97	A	0.9691
1588	6.296	513.8	A	0.9691
1577	6.341	192.5	A	0.9691
1576	6.347	388.3	A	0.9691
1572	6.36	352.2	A	0.9691
1566	6.384	74.3	A	0.9691
1565	6.39	186.3	A	0.9691
1563	6.399	510.3	A	0.9691
1551	6.446	98.6	A	0.9691
1539	6.496	137	A	0.9691
1535	6.515	2.524	A	0.9691
1525	6.556	29.02	A	0.9691
1522	6.571	92.35	A	0.9691
1515	6.602	48.93	A	0.9691
1499	6.67	76.29	A	0.9691
1495	6.688	0.3033	A	0.9691
1492	6.703	177.5	A	0.9691
1487	6.727	59.72	A	0.9691
1474	6.784	593.6	A	0.9691
1472	6.794	407.7	A	0.9691
1467	6.817	188.8	A	0.9691
1465	6.824	11.63	A	0.9691
1455	6.872	7.52	A	0.9691
1446	6.916	16.91	A	0.9691
1444	6.926	96.45	A	0.9691
1437	6.96	211.1	A	0.9691
1434	6.973	63.96	A	0.9691
1431	6.988	1075	A	0.9691
1416	7.062	27.83	A	0.9691
1400	7.141	16.05	A	0.9691
1396	7.164	8.464	A	0.9691
1388	7.204	24.06	A	0.9691
1383	7.229	39.84	A	0.9691
1369	7.304	377.6	A	0.9691
1360	7.354	29.81	A	0.9691
1354	7.386	1.05	A	0.9691
1352	7.398	19.42	A	0.9691
1345	7.436	17.04	A	0.9691
1338	7.473	239.3	A	0.9691
1334	7.497	93.79	A	0.9691
1331	7.516	86.48	A	0.9691
1328	7.529	260.2	A	0.9691
1321	7.571	261.5	A	0.9691
1319	7.582	108	A	0.9691
1315	7.606	12.59	A	0.9691
1314	7.611	52.58	A	0.9691
1307	7.65	308.1	A	0.9691
1306	7.655	85.06	A	0.9691
1298	7.702	82.69	A	0.9691
1295	7.723	375.7	A	0.9691
1290	7.754	35.78	A	0.9691
1286	7.774	55.27	A	0.9691
1280	7.81	68.81	A	0.9691
1278	7.823	29.12	A	0.9691
1258	7.946	234.1	A	0.9691
1250	7.997	42.97	A	0.9691
1250	8.002	839.1	A	0.9691
1244	8.041	35.33	A	0.9691
1236	8.091	13.79	A	0.9691
1234	8.102	203.2	A	0.9691
1231	8.122	265.7	A	0.9691
1225	8.161	1468	A	0.9691
1217	8.214	304.3	A	0.9691
1211	8.26	10.05	A	0.9691
1206	8.289	21.2	A	0.9691
1187	8.422	499.6	A	0.9691
1183	8.455	224.3	A	0.9691
1171	8.541	67.85	A	0.9691
1167	8.568	723.6	A	0.9691
1163	8.596	62.16	A	0.9691
1161	8.617	205	A	0.9691
1157	8.644	853.8	A	0.9691
1142	8.758	621.5	A	0.9691
1130	8.852	0.241	A	0.9691
1126	8.878	38.5	A	0.9691
1124	8.901	113.4	A	0.9691
1112	8.995	94.92	A	0.9691
1106	9.038	116.7	A	0.9691
1104	9.059	14.29	A	0.9691
1097	9.118	26.85	A	0.9691
1088	9.191	101.5	A	0.9691
1079	9.27	74.12	A	0.9691
1070	9.347	73.41	A	0.9794
1064	9.398	17.47	A	0.9794
1063	9.409	16.68	A	0.9794
1060	9.431	156	A	0.9794
1055	9.477	0.642	A	0.9794
1040	9.62	43.96	A	0.9794
1025	9.755	14.96	A	0.9794
997.5	10.03	34.59	A	0.9794
997	10.03	6.058	A	0.9794
994.6	10.05	66.63	A	0.9794
988.6	10.11	8.825	A	0.9794
946.7	10.56	0.0537	A	0.9794
940.3	10.64	0.0538	A	0.9794
930.9	10.74	0.0095	A	0.9794
928.6	10.77	115.7	A	0.9794
915.6	10.92	0.1595	A	0.9794
912.9	10.95	2.416	A	0.9794
912.2	10.96	0.2517	A	0.9794
901.8	11.09	1.345	A	0.9794
895.5	11.17	2.772	A	0.9794
894.9	11.17	25.78	A	0.9794
894.7	11.18	2.702	A	0.9794
892.4	11.21	16.94	A	0.9794
876.5	11.41	2.11	A	0.9794
869.2	11.51	2.622	A	0.9794
867.7	11.53	57.8	A	0.9794
861.5	11.61	6.512	A	0.9794
847.3	11.8	4.199	A	0.9794
844.7	11.84	1.957	A	0.9794
837.5	11.94	4.314	A	0.9794
832.7	12.01	32.86	A	0.9794
831.1	12.03	1.154	A	0.9794
817.8	12.23	27.5	A	0.9794
806.5	12.4	4.729	A	0.9794
806.2	12.4	5.014	A	0.9794
805.5	12.42	46.56	A	0.9794
795.1	12.58	2.507	A	0.9794
791.9	12.63	6.874	A	0.9794
788.1	12.69	19.39	A	0.9794
784.6	12.75	13.6	A	0.9794
777.1	12.87	6.868	A	0.9794
770.1	12.99	6.505	A	0.9794
769.7	12.99	5.044	A	0.9794
766.2	13.05	6.391	A	0.9794
764.4	13.08	0.5538	A	0.9794
760.1	13.16	69.32	A	0.9794
752.3	13.29	6.326	A	0.9794
748.9	13.35	66.51	A	0.9794
744.9	13.42	32.38	A	0.9794
732.1	13.66	14.31	A	0.9794
731.2	13.68	19.19	A	0.9794
729.6	13.71	3.516	A	0.9794
729.2	13.71	8.371	A	0.9794
721.3	13.86	3.417	A	0.9794
720.5	13.88	5.845	A	0.9794
719.6	13.9	0.065	A	0.9794
717.9	13.93	5.348	A	0.9794
712.3	14.04	0.3463	A	0.9794
711.8	14.05	16.7	A	0.9794
708.6	14.11	4.487	A	0.9794
702.9	14.23	0.2681	A	0.9794
695.9	14.37	1.652	A	0.9794
690	14.49	4.857	A	0.9794
673.1	14.86	1.525	A	0.9794
660.5	15.14	17.93	A	0.9794
654.3	15.28	1.39	A	0.9794
651.5	15.35	0.977	A	0.9794
644.2	15.52	5.657	A	0.9794
635.4	15.74	0.2151	A	0.9794
630.4	15.86	0.4727	A	0.9794
626	15.97	6.337	A	0.9794
620.5	16.12	0.6974	A	0.9794
618.7	16.16	2.021	A	0.9794
615.2	16.26	2.478	A	0.9794
606.1	16.5	10.64	A	0.9794
601.4	16.63	0.8994	A	0.9794
599.1	16.69	3.372	A	0.9794
595.4	16.79	0.7115	A	0.9794
573.1	17.45	0.1124	A	0.9794
568.3	17.6	1.038	A	0.9794
560.2	17.85	3.293	A	0.9794
556.8	17.96	0.6355	A	0.9794
555.6	18	0.5707	A	0.9794
547.4	18.27	1.728	A	0.9794
544.4	18.37	0.9086	A	0.9794
539.1	18.55	1.961	A	0.9794
534.2	18.72	1.845	A	0.9794
528.2	18.93	8.573	A	0.9794
508.2	19.68	1.899	A	0.9794
505.1	19.8	1.978	A	0.9794
490.3	20.39	2.276	A	0.9794
489	20.45	14.77	A	0.9794
483	20.7	1.464	A	0.9794
480.5	20.81	1.354	A	0.9794
468	21.37	7.364	A	0.9794
462	21.65	9.917	A	0.9794
453.2	22.07	0.6508	A	0.9794
442.4	22.6	2.778	A	0.9794
437.7	22.85	24.45	A	0.9794
432.9	23.1	1.668	A	0.9794
425.6	23.5	48.53	A	0.9794
416.6	24	0.2419	A	0.9794
415.1	24.09	4.331	A	0.9794
404.2	24.74	7.815	A	0.9794
396.1	25.25	5.986	A	0.9794
392.1	25.5	0.9572	A	0.9794
379.7	26.34	0.8467	A	0.9794
369.2	27.09	20.67	A	0.9794
360	27.78	8.249	A	0.9794
334.3	29.92	0.0957	A	0.9794
322.3	31.03	0.3244	A	0.9794
316.2	31.63	1.03	A	0.9794
301.5	33.17	4.328	A	0.9794
298.5	33.51	25.98	A	0.9794
296.5	33.73	3.365	A	0.9794
286.1	34.96	1.151	A	0.9794
275.5	36.29	4.443	A	0.9794
275.1	36.35	1.931	A	0.9794
255.6	39.12	3.771	A	0.9794
242.1	41.3	1.314	A	0.9794
216.6	46.16	5.404	A	0.9794
214	46.74	2.369	A	0.9794
195.4	51.18	15.03	A	0.9794
190.6	52.46	0.93	A	0.9794
168	59.52	0.3613	A	0.9794
155.2	64.44	0.0524	A	0.9794
135.1	74.05	0.1708	A	0.9794
130.9	76.4	0.7923	A	0.9794
123.9	80.69	0.7636	A	0.9794
121.8	82.09	0.0982	A	0.9794
115.9	86.26	0.2801	A	0.9794
109.7	91.17	0.107	A	0.9794
90.85	110.1	0.0356	A	0.9794
72.41	138.1	0.2838	A	0.9794
69.51	143.9	0.0162	A	0.9794
58.75	170.2	0.3999	A	0.9794
48.06	208.1	0.1052	A	0.9794
40.8	245.1	0.0054	A	0.9794
29.59	337.9	0.0224	A	0.9794
19.48	513.4	0.0187	A	0.9794
18.1	552.5	0.0066	A	0.9794
8.997	1111	0.0159	A	0.9794
7.695	1300	0.0042	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