NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.169	2.865	A	0.9597
3153	3.171	4.332	A	0.9597
3148	3.176	18.7	A	0.9597
3139	3.186	22.95	A	0.9597
3134	3.191	2.9	A	0.9597
3131	3.193	2.727	A	0.9597
3129	3.196	19.42	A	0.9597
3126	3.199	44.68	A	0.9597
3115	3.21	3.983	A	0.9597
3110	3.215	1.768	A	0.9597
3109	3.216	2.638	A	0.9597
3109	3.217	12.86	A	0.9597
3107	3.218	2.352	A	0.9597
3106	3.219	0.1583	A	0.9597
3105	3.22	15.51	A	0.9597
3103	3.223	16.04	A	0.9597
3102	3.224	8.745	A	0.9597
3097	3.229	15.23	A	0.9597
3096	3.23	2.046	A	0.9597
3094	3.232	2.945	A	0.9597
3093	3.233	1.931	A	0.9597
3090	3.236	2.276	A	0.9597
3088	3.238	3.162	A	0.9597
3087	3.24	2.405	A	0.9597
3085	3.242	0.0954	A	0.9597
3083	3.243	0.014	A	0.9597
3083	3.244	0.0227	A	0.9597
3078	3.249	0.2193	A	0.9597
1610	6.213	15.28	A	0.9691
1607	6.222	9.06	A	0.9691
1606	6.228	38.17	A	0.9691
1604	6.236	135.6	A	0.9691
1596	6.266	683	A	0.9691
1590	6.288	916	A	0.9691
1587	6.301	167.9	A	0.9691
1582	6.32	267.2	A	0.9691
1572	6.362	640.5	A	0.9691
1571	6.367	627.6	A	0.9691
1568	6.377	119.5	A	0.9691
1563	6.398	44.39	A	0.9691
1556	6.425	241.6	A	0.9691
1542	6.487	41.1	A	0.9691
1538	6.503	279	A	0.9691
1531	6.532	8.418	A	0.9691
1529	6.539	102.8	A	0.9691
1517	6.594	12.66	A	0.9691
1509	6.628	15.69	A	0.9691
1506	6.642	20.44	A	0.9691
1497	6.679	39.42	A	0.9691
1492	6.703	18.09	A	0.9691
1481	6.752	1.063	A	0.9691
1479	6.762	29.75	A	0.9691
1471	6.797	145.4	A	0.9691
1466	6.823	26.24	A	0.9691
1460	6.85	30.91	A	0.9691
1455	6.874	142.4	A	0.9691
1449	6.899	141	A	0.9691
1445	6.919	25.45	A	0.9691
1442	6.935	31.57	A	0.9691
1441	6.939	332	A	0.9691
1435	6.971	109.4	A	0.9691
1428	7.001	58.88	A	0.9691
1425	7.018	38.43	A	0.9691
1414	7.071	96.98	A	0.9691
1409	7.095	45.43	A	0.9691
1392	7.184	28.26	A	0.9691
1380	7.245	58.42	A	0.9691
1375	7.27	79.17	A	0.9691
1373	7.284	128.4	A	0.9691
1367	7.315	325.2	A	0.9691
1364	7.334	326	A	0.9691
1355	7.378	4.34	A	0.9691
1352	7.395	96.49	A	0.9691
1349	7.415	25.25	A	0.9691
1341	7.458	78.72	A	0.9691
1337	7.478	109.7	A	0.9691
1334	7.498	45.79	A	0.9691
1331	7.513	293.4	A	0.9691
1325	7.548	649	A	0.9691
1321	7.571	320.7	A	0.9691
1317	7.593	184.2	A	0.9691
1308	7.648	113.7	A	0.9691
1301	7.687	166.1	A	0.9691
1299	7.697	394.3	A	0.9691
1296	7.718	19.78	A	0.9691
1290	7.755	175.8	A	0.9691
1277	7.829	174.8	A	0.9691
1275	7.843	109.2	A	0.9691
1260	7.938	273.6	A	0.9691
1257	7.955	237.8	A	0.9691
1256	7.965	38.22	A	0.9691
1252	7.985	105.5	A	0.9691
1250	7.998	1334	A	0.9691
1238	8.078	20.29	A	0.9691
1233	8.112	88.25	A	0.9691
1224	8.167	94.56	A	0.9691
1217	8.219	69.44	A	0.9691
1211	8.257	46.98	A	0.9691
1198	8.346	70.61	A	0.9691
1190	8.401	12.15	A	0.9691
1184	8.444	38.7	A	0.9691
1181	8.465	10.02	A	0.9691
1180	8.475	22.77	A	0.9691
1177	8.498	12.22	A	0.9691
1170	8.546	109.5	A	0.9691
1168	8.564	17.25	A	0.9691
1135	8.809	37.75	A	0.9691
1133	8.825	14.12	A	0.9691
1121	8.924	11.11	A	0.9691
1115	8.966	44.29	A	0.9691
1109	9.018	27.77	A	0.9691
1105	9.048	7.698	A	0.9691
1092	9.157	5.481	A	0.9691
1084	9.225	7.165	A	0.9794
1080	9.255	20.21	A	0.9691
1074	9.309	25.35	A	0.9794
1065	9.39	43.14	A	0.9794
1062	9.415	29.71	A	0.9794
1060	9.438	46.54	A	0.9794
1055	9.474	2.385	A	0.9794
1042	9.594	48.31	A	0.9794
1023	9.772	19	A	0.9794
997.2	10.03	36.56	A	0.9794
996.3	10.04	64.11	A	0.9794
993.6	10.06	0.1926	A	0.9794
992.8	10.07	39.73	A	0.9794
990.8	10.09	0.1367	A	0.9794
990	10.1	0.2609	A	0.9794
987.6	10.13	11.24	A	0.9794
981.4	10.19	0.1099	A	0.9794
977.1	10.23	0.043	A	0.9794
973.4	10.27	0.1023	A	0.9794
954.8	10.47	0.3806	A	0.9794
944	10.59	0.5791	A	0.9794
942.3	10.61	0.5049	A	0.9794
937.1	10.67	0.0318	A	0.9794
932.1	10.73	0.1727	A	0.9794
928.3	10.77	47.3	A	0.9794
906.4	11.03	23.34	A	0.9794
904.8	11.05	1.209	A	0.9794
903.6	11.07	0.4425	A	0.9794
887.9	11.26	0.918	A	0.9794
878.9	11.38	6.62	A	0.9794
869.2	11.5	13.27	A	0.9794
863.9	11.58	7.031	A	0.9794
860.6	11.62	0.209	A	0.9794
854.2	11.71	0.9656	A	0.9794
852.3	11.73	10.9	A	0.9794
850.8	11.75	1.712	A	0.9794
840.3	11.9	18.94	A	0.9794
833.9	11.99	14.63	A	0.9794
818	12.22	4.159	A	0.9794
813.7	12.29	9.569	A	0.9794
807.1	12.39	25.59	A	0.9794
803.6	12.44	16.46	A	0.9794
795.9	12.56	28.4	A	0.9794
788.7	12.68	165.5	A	0.9794
776.4	12.88	50.02	A	0.9794
767	13.04	31.34	A	0.9794
762.8	13.11	3.856	A	0.9794
760.2	13.15	50.54	A	0.9794
760	13.16	81.03	A	0.9794
758.2	13.19	33.76	A	0.9794
753.5	13.27	25.76	A	0.9794
748.5	13.36	12.68	A	0.9794
744.6	13.43	33.18	A	0.9794
735	13.61	0.4038	A	0.9794
722.7	13.84	3.364	A	0.9794
720.3	13.88	10.72	A	0.9794
717.8	13.93	6.186	A	0.9794
710.7	14.07	6.999	A	0.9794
708.2	14.12	10.44	A	0.9794
707	14.14	58.72	A	0.9794
702.6	14.23	8.786	A	0.9794
695.3	14.38	56.46	A	0.9794
681.5	14.67	0.6499	A	0.9794
678.4	14.74	2.353	A	0.9794
677.9	14.75	31.36	A	0.9794
668.4	14.96	3.967	A	0.9794
661.5	15.12	1.984	A	0.9794
658	15.2	0.4363	A	0.9794
652.2	15.33	3.029	A	0.9794
641.9	15.58	53.68	A	0.9794
637.3	15.69	0.6586	A	0.9794
626.4	15.96	22.62	A	0.9794
619	16.16	18.48	A	0.9794
616.8	16.21	4.049	A	0.9794
612	16.34	26.55	A	0.9794
609.1	16.42	6.504	A	0.9794
605.1	16.53	1.597	A	0.9794
603.2	16.58	2.117	A	0.9794
599.5	16.68	0.6398	A	0.9794
591.1	16.92	2.176	A	0.9794
582.1	17.18	11.33	A	0.9794
564.3	17.72	0.1845	A	0.9794
559.4	17.88	4.21	A	0.9794
551.7	18.13	2.89	A	0.9794
543.7	18.39	6.867	A	0.9794
541.2	18.48	0.3487	A	0.9794
532.5	18.78	0.5503	A	0.9794
522.8	19.13	0.5923	A	0.9794
520.6	19.21	5.192	A	0.9794
519	19.27	2.251	A	0.9794
517.7	19.32	2.478	A	0.9794
507.6	19.7	2.293	A	0.9794
502.4	19.9	1.97	A	0.9794
479.1	20.87	0.9642	A	0.9794
471	21.23	11.01	A	0.9794
467.2	21.4	1.37	A	0.9794
460.7	21.71	2.525	A	0.9794
450.2	22.21	2.687	A	0.9794
449.2	22.26	0.2519	A	0.9794
439.5	22.75	0.3418	A	0.9794
435.1	22.98	23.5	A	0.9794
432.9	23.1	3.557	A	0.9794
423.9	23.59	2.873	A	0.9794
422.2	23.68	3.149	A	0.9794
404.4	24.73	1.105	A	0.9794
399.6	25.02	1.847	A	0.9794
398.6	25.09	6.905	A	0.9794
386	25.91	0.8283	A	0.9794
373.9	26.75	0.8465	A	0.9794
362.3	27.6	0.1922	A	0.9794
351.4	28.46	5.328	A	0.9794
321.8	31.07	1.241	A	0.9794
317.3	31.51	9.353	A	0.9794
308.2	32.44	0.9182	A	0.9794
298.4	33.51	0.5408	A	0.9794
287.6	34.77	0.966	A	0.9794
285.4	35.04	0.1917	A	0.9794
275.7	36.26	4.509	A	0.9794
267.4	37.39	0.4599	A	0.9794
260.1	38.44	0.2032	A	0.9794
243.5	41.06	10.13	A	0.9794
233.6	42.8	3.736	A	0.9794
217.6	45.96	8	A	0.9794
198.8	50.31	0.3518	A	0.9794
183.2	54.59	0.3942	A	0.9794
166.7	60	1.106	A	0.9794
159.7	62.61	5.804	A	0.9794
154	64.92	2.797	A	0.9794
146.5	68.25	0.7014	A	0.9794
135.4	73.83	0.0908	A	0.9794
130.7	76.53	0.461	A	0.9794
126.8	78.83	0.1693	A	0.9794
118.8	84.16	1.314	A	0.9794
91.07	109.8	0.6729	A	0.9794
83.53	119.7	0.6297	A	0.9794
69.73	143.4	0.3931	A	0.9794
66.86	149.6	0.0789	A	0.9794
57.58	173.7	0.2514	A	0.9794
55.6	179.9	0.1224	A	0.9794
44.86	222.9	1.049	A	0.9794
37.2	268.8	0.7399	A	0.9794
28.09	356	0.0391	A	0.9794
15.47	646.4	0.0571	A	0.9794
8.356	1197	0.023	A	0.9794
6.637	1507	0.0601	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