NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	3.78	A	0.9597
3152	3.172	2.152	A	0.9597
3151	3.174	12.18	A	0.9597
3137	3.188	27.5	A	0.9597
3132	3.193	89.78	A	0.9597
3131	3.194	4.594	A	0.9597
3129	3.195	8.801	A	0.9597
3126	3.199	18.47	A	0.9597
3116	3.209	1.457	A	0.9597
3116	3.21	2.422	A	0.9597
3113	3.212	8.708	A	0.9597
3112	3.213	3.917	A	0.9597
3111	3.214	14.54	A	0.9597
3109	3.217	7.473	A	0.9597
3108	3.218	3.551	A	0.9597
3106	3.219	2.699	A	0.9597
3105	3.221	4.93	A	0.9597
3104	3.222	9.78	A	0.9597
3101	3.225	29.12	A	0.9597
3095	3.231	3.453	A	0.9597
3095	3.231	7.209	A	0.9597
3093	3.233	0.7608	A	0.9597
3091	3.235	1.725	A	0.9597
3089	3.237	2.591	A	0.9597
3085	3.242	2.851	A	0.9597
3084	3.242	4.34	A	0.9597
3084	3.243	0.143	A	0.9597
3081	3.245	2.162	A	0.9597
1604	6.235	77.93	A	0.9691
1603	6.237	5.701	A	0.9691
1603	6.24	158	A	0.9691
1594	6.274	410.2	A	0.9691
1589	6.295	14.7	A	0.9691
1586	6.305	80.95	A	0.9691
1576	6.347	74.85	A	0.9691
1573	6.357	610.4	A	0.9691
1569	6.373	10.91	A	0.9691
1566	6.384	903.7	A	0.9691
1562	6.4	125.2	A	0.9691
1556	6.425	617.6	A	0.9691
1553	6.439	44.23	A	0.9691
1542	6.486	2020	A	0.9691
1533	6.523	200.4	A	0.9691
1529	6.539	103.3	A	0.9691
1527	6.551	81.16	A	0.9691
1512	6.613	88.02	A	0.9691
1508	6.633	19.56	A	0.9691
1499	6.672	23.14	A	0.9691
1495	6.69	124.8	A	0.9691
1490	6.713	393.6	A	0.9691
1486	6.73	215.1	A	0.9691
1481	6.754	32.65	A	0.9691
1472	6.795	1.295	A	0.9691
1464	6.829	151.2	A	0.9691
1458	6.859	190.4	A	0.9691
1451	6.891	168.3	A	0.9691
1449	6.903	38.24	A	0.9691
1442	6.932	220.2	A	0.9691
1439	6.948	68.9	A	0.9691
1435	6.967	415.2	A	0.9691
1426	7.015	167.3	A	0.9691
1414	7.07	462.6	A	0.9691
1412	7.084	385.7	A	0.9691
1406	7.115	35.13	A	0.9691
1401	7.139	379.1	A	0.9691
1383	7.233	7.332	A	0.9691
1380	7.246	13.5	A	0.9691
1371	7.294	106.5	A	0.9691
1366	7.32	240.8	A	0.9691
1363	7.339	34.2	A	0.9691
1354	7.384	0.9237	A	0.9691
1352	7.395	21.83	A	0.9691
1348	7.42	41.39	A	0.9691
1342	7.451	102.1	A	0.9691
1340	7.461	77.99	A	0.9691
1336	7.484	111.4	A	0.9691
1335	7.492	481.5	A	0.9691
1332	7.508	22.09	A	0.9691
1325	7.548	1110	A	0.9691
1323	7.558	120.2	A	0.9691
1316	7.597	587.4	A	0.9691
1309	7.642	422.8	A	0.9691
1303	7.675	299.6	A	0.9691
1296	7.719	141.4	A	0.9691
1287	7.769	80.88	A	0.9691
1281	7.808	128	A	0.9691
1276	7.835	156.9	A	0.9691
1272	7.863	234.7	A	0.9691
1262	7.927	256.3	A	0.9691
1256	7.959	454.6	A	0.9691
1255	7.969	16.45	A	0.9691
1252	7.99	120	A	0.9691
1247	8.02	322.8	A	0.9691
1243	8.046	38.3	A	0.9691
1236	8.088	4.588	A	0.9691
1228	8.142	171.4	A	0.9691
1223	8.175	3.406	A	0.9691
1209	8.273	2137	A	0.9691
1202	8.321	28.48	A	0.9691
1192	8.389	349.2	A	0.9691
1187	8.424	345.5	A	0.9691
1181	8.468	5.136	A	0.9691
1176	8.503	839.3	A	0.9691
1174	8.517	352.6	A	0.9691
1160	8.622	818.6	A	0.9691
1157	8.643	511.8	A	0.9691
1145	8.736	888.7	A	0.9691
1135	8.812	73.86	A	0.9691
1119	8.936	26.08	A	0.9691
1116	8.96	6.574	A	0.9691
1110	9.007	26.55	A	0.9691
1107	9.031	48.26	A	0.9691
1101	9.083	3.941	A	0.9691
1085	9.216	6.55	A	0.9794
1082	9.244	78.54	A	0.9691
1078	9.274	28.85	A	0.9794
1073	9.318	61.59	A	0.9794
1070	9.349	117.4	A	0.9794
1054	9.487	235.9	A	0.9794
1051	9.515	36.33	A	0.9794
1038	9.636	101.9	A	0.9794
1018	9.827	388.3	A	0.9794
994.7	10.05	295.2	A	0.9794
992.2	10.08	48.75	A	0.9794
991.7	10.08	0.0958	A	0.9794
991.1	10.09	0.2231	A	0.9794
989.9	10.1	4.5	A	0.9794
983.8	10.16	0.2497	A	0.9794
981.3	10.19	378.2	A	0.9794
975.3	10.25	0.1034	A	0.9794
970.2	10.31	0.1383	A	0.9794
968.8	10.32	0.8304	A	0.9794
951.7	10.51	0.1316	A	0.9794
947.8	10.55	1.006	A	0.9794
942.7	10.61	37.75	A	0.9794
939.5	10.64	0.1512	A	0.9794
934.5	10.7	0.0243	A	0.9794
932.7	10.72	0.0859	A	0.9794
900.7	11.1	0.0846	A	0.9794
896.1	11.16	0.0625	A	0.9794
892.2	11.21	0.197	A	0.9794
890.1	11.23	18.96	A	0.9794
868.4	11.52	10.41	A	0.9794
860.9	11.62	5.145	A	0.9794
856.1	11.68	22.48	A	0.9794
855.4	11.69	0.9222	A	0.9794
855.1	11.69	0.0937	A	0.9794
846.3	11.82	151.1	A	0.9794
845.8	11.82	0.6417	A	0.9794
837.7	11.94	24.69	A	0.9794
828.1	12.08	16.65	A	0.9794
825.2	12.12	18.45	A	0.9794
811.6	12.32	9.109	A	0.9794
807.9	12.38	0.0795	A	0.9794
800.1	12.5	8.36	A	0.9794
796.1	12.56	40.47	A	0.9794
793.3	12.61	39.46	A	0.9794
780.1	12.82	137.1	A	0.9794
769.7	12.99	354.9	A	0.9794
769.2	13	33.62	A	0.9794
761.6	13.13	83.23	A	0.9794
760.9	13.14	22.07	A	0.9794
750.4	13.33	48.96	A	0.9794
749.9	13.34	54.81	A	0.9794
741.1	13.49	18.18	A	0.9794
739	13.53	5.774	A	0.9794
734.6	13.61	168.6	A	0.9794
722.8	13.84	3.35	A	0.9794
721	13.87	17.41	A	0.9794
720.4	13.88	3.871	A	0.9794
711.4	14.06	11.81	A	0.9794
709.8	14.09	1.667	A	0.9794
703.6	14.21	20.44	A	0.9794
702.7	14.23	5.541	A	0.9794
701.7	14.25	4.161	A	0.9794
696.9	14.35	255.3	A	0.9794
685.2	14.59	5.807	A	0.9794
682.4	14.65	0.781	A	0.9794
679.7	14.71	86.25	A	0.9794
671.2	14.9	62.36	A	0.9794
662.7	15.09	1.05	A	0.9794
646.3	15.47	50.42	A	0.9794
638.7	15.66	0.3624	A	0.9794
631.7	15.83	73.08	A	0.9794
619.7	16.14	0.9356	A	0.9794
614	16.29	125.6	A	0.9794
612.7	16.32	1.829	A	0.9794
610.6	16.38	7.809	A	0.9794
609.7	16.4	36.58	A	0.9794
608.6	16.43	1.593	A	0.9794
604.3	16.55	135.8	A	0.9794
602	16.61	11.17	A	0.9794
598.6	16.71	38.51	A	0.9794
571.1	17.51	2.387	A	0.9794
558.1	17.92	2.062	A	0.9794
556.3	17.98	1.91	A	0.9794
548.6	18.23	34.09	A	0.9794
539.2	18.55	17.55	A	0.9794
535.4	18.68	3.256	A	0.9794
532.1	18.79	4.218	A	0.9794
530.7	18.84	7.428	A	0.9794
523.3	19.11	4.819	A	0.9794
511.6	19.55	17.03	A	0.9794
510.8	19.58	25.02	A	0.9794
506.7	19.74	1.948	A	0.9794
498.3	20.07	0.0374	A	0.9794
492.8	20.29	0.7925	A	0.9794
473.3	21.13	129.9	A	0.9794
468.1	21.36	0.1616	A	0.9794
452.7	22.09	50.38	A	0.9794
445.3	22.46	1.951	A	0.9794
443.8	22.53	0.9288	A	0.9794
432.5	23.12	7.768	A	0.9794
431.3	23.19	0.9839	A	0.9794
430.3	23.24	5.36	A	0.9794
422	23.7	2.528	A	0.9794
421.5	23.72	1.183	A	0.9794
406.3	24.61	2.482	A	0.9794
402.1	24.87	11.89	A	0.9794
392.2	25.5	255	A	0.9794
386.4	25.88	4.999	A	0.9794
371.2	26.94	136	A	0.9794
362.6	27.58	3.728	A	0.9794
339.7	29.44	4.369	A	0.9794
330.8	30.23	53.68	A	0.9794
325.8	30.7	1.355	A	0.9794
309.7	32.29	18.11	A	0.9794
306.4	32.64	0.6447	A	0.9794
298	33.55	0.4829	A	0.9794
283.6	35.26	0.3592	A	0.9794
278.1	35.96	0.6445	A	0.9794
272.7	36.68	48.71	A	0.9794
259.3	38.57	93.15	A	0.9794
255.8	39.1	2.015	A	0.9794
241.9	41.34	0.5143	A	0.9794
230.9	43.31	9.896	A	0.9794
207.8	48.12	2.197	A	0.9794
195.3	51.19	6.375	A	0.9794
178.4	56.06	0.6719	A	0.9794
145.8	68.6	1.031	A	0.9794
140.9	70.99	28.86	A	0.9794
140.3	71.28	1.428	A	0.9794
133.9	74.67	3.366	A	0.9794
122.8	81.4	0.2001	A	0.9794
121.9	82.02	1.496	A	0.9794
116.8	85.6	0.3963	A	0.9794
110	90.95	0.4769	A	0.9794
73.56	135.9	2.392	A	0.9794
66.08	151.3	0.532	A	0.9794
65.59	152.5	0.012	A	0.9794
62.89	159	0.3902	A	0.9794
55.55	180	0.3286	A	0.9794
35.1	284.9	0.2045	A	0.9794
30.99	322.7	0.1732	A	0.9794
22.75	439.5	0.0392	A	0.9794
11.87	842.5	0.0139	A	0.9794
6.879	1454	0.2102	A	0.9794
6.449	1551	0.0299	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