NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.17	9.27	A	0.9597
3153	3.172	7.277	A	0.9597
3126	3.199	76.32	A	0.9597
3124	3.201	64.15	A	0.9597
3123	3.202	57.44	A	0.9597
3119	3.206	55.27	A	0.9597
3119	3.207	2.64	A	0.9597
3115	3.211	4.465	A	0.9597
3111	3.214	3.901	A	0.9597
3107	3.218	2.821	A	0.9597
3103	3.222	5.423	A	0.9597
3102	3.224	17.2	A	0.9597
3102	3.224	3.878	A	0.9597
3099	3.227	15.51	A	0.9597
3098	3.228	16.67	A	0.9597
3097	3.229	1.308	A	0.9597
3095	3.231	6.103	A	0.9597
3094	3.232	2.419	A	0.9597
3085	3.241	21.96	A	0.9597
3084	3.242	22.4	A	0.9597
3084	3.242	29.42	A	0.9597
3082	3.244	9.619	A	0.9597
3077	3.25	10.52	A	0.9597
3073	3.254	0.7923	A	0.9597
3073	3.255	1.084	A	0.9597
3072	3.255	0.8113	A	0.9597
1613	6.199	18.63	A	0.9691
1612	6.204	12.88	A	0.9691
1609	6.216	4.922	A	0.9691
1602	6.244	106.6	A	0.9691
1593	6.278	279.3	A	0.9691
1590	6.29	32.06	A	0.9691
1585	6.309	63.65	A	0.9691
1584	6.315	90.66	A	0.9691
1582	6.323	85.65	A	0.9691
1579	6.335	11.84	A	0.9691
1576	6.344	395.9	A	0.9691
1569	6.374	1224	A	0.9691
1559	6.413	158.7	A	0.9691
1556	6.427	9.864	A	0.9691
1545	6.471	3.45	A	0.9691
1544	6.478	7.644	A	0.9691
1534	6.517	4.319	A	0.9691
1523	6.564	463.8	A	0.9691
1517	6.593	85.92	A	0.9691
1502	6.657	79.21	A	0.9691
1496	6.684	143	A	0.9691
1493	6.698	46.99	A	0.9691
1484	6.738	177.8	A	0.9691
1482	6.748	800.9	A	0.9691
1476	6.775	55.14	A	0.9691
1471	6.799	80.95	A	0.9691
1468	6.813	923.7	A	0.9691
1466	6.823	142.3	A	0.9691
1457	6.863	61.41	A	0.9691
1454	6.879	23.2	A	0.9691
1445	6.918	86.95	A	0.9691
1433	6.977	17.05	A	0.9691
1425	7.017	310.9	A	0.9691
1418	7.052	16.73	A	0.9691
1408	7.103	48.11	A	0.9691
1395	7.168	46.48	A	0.9691
1389	7.199	84.24	A	0.9691
1382	7.234	26.92	A	0.9691
1379	7.251	39.76	A	0.9691
1374	7.28	94.4	A	0.9691
1368	7.309	58.48	A	0.9691
1366	7.32	39.75	A	0.9691
1359	7.356	6.326	A	0.9691
1356	7.377	7.479	A	0.9691
1349	7.414	159.8	A	0.9691
1343	7.445	110.8	A	0.9691
1339	7.466	50.33	A	0.9691
1337	7.482	48.62	A	0.9691
1333	7.501	28.02	A	0.9691
1331	7.513	272.4	A	0.9691
1329	7.527	300	A	0.9691
1323	7.557	17.34	A	0.9691
1321	7.569	39.03	A	0.9691
1315	7.606	252	A	0.9691
1306	7.659	17.44	A	0.9691
1299	7.698	31.25	A	0.9691
1288	7.765	78.55	A	0.9691
1278	7.824	64.37	A	0.9691
1274	7.85	55.14	A	0.9691
1273	7.856	258.2	A	0.9691
1263	7.92	33.55	A	0.9691
1259	7.946	109.7	A	0.9691
1256	7.96	417.4	A	0.9691
1250	8.003	52.55	A	0.9691
1247	8.022	178.7	A	0.9691
1243	8.048	19.76	A	0.9691
1237	8.085	70	A	0.9691
1225	8.161	118.5	A	0.9691
1216	8.226	219.9	A	0.9691
1195	8.368	138.6	A	0.9691
1194	8.377	655.9	A	0.9691
1185	8.437	1585	A	0.9691
1179	8.485	286.2	A	0.9691
1176	8.501	30.43	A	0.9691
1172	8.533	514	A	0.9691
1168	8.559	716.2	A	0.9691
1159	8.631	6.886	A	0.9691
1154	8.663	233.4	A	0.9691
1143	8.752	142.5	A	0.9691
1127	8.873	9.17	A	0.9691
1122	8.91	673.6	A	0.9691
1114	8.974	143.7	A	0.9691
1110	9.006	9.682	A	0.9691
1100	9.091	1.401	A	0.9691
1087	9.2	169.3	A	0.9691
1081	9.252	320.3	A	0.9691
1077	9.288	13.17	A	0.9794
1071	9.337	6.764	A	0.9794
1063	9.409	78.77	A	0.9794
1061	9.425	4.372	A	0.9794
1050	9.523	804.6	A	0.9794
1041	9.605	178	A	0.9794
1034	9.676	149.5	A	0.9794
1002	9.977	1.506	A	0.9794
1001	9.987	10.78	A	0.9794
988.9	10.11	0.2439	A	0.9794
976.6	10.24	0.0219	A	0.9794
975.6	10.25	0.0307	A	0.9794
973.2	10.28	0.0122	A	0.9794
958.5	10.43	0.0054	A	0.9794
955.5	10.47	0.2732	A	0.9794
941.5	10.62	0.1024	A	0.9794
940.3	10.63	247.6	A	0.9794
936.5	10.68	0.2935	A	0.9794
932.7	10.72	0.3835	A	0.9794
921.6	10.85	0.4994	A	0.9794
918.5	10.89	0.1555	A	0.9794
912	10.96	0.2275	A	0.9794
909.5	11	12.33	A	0.9794
900.5	11.1	9.614	A	0.9794
887.6	11.27	0.0247	A	0.9794
885.6	11.29	0.271	A	0.9794
871.6	11.47	57.2	A	0.9794
860.7	11.62	109.2	A	0.9794
853.3	11.72	0.2192	A	0.9794
853	11.72	0.6331	A	0.9794
851.2	11.75	0.0006	A	0.9794
836.4	11.96	19.61	A	0.9794
822.3	12.16	10.88	A	0.9794
819.6	12.2	14.13	A	0.9794
810	12.35	12.7	A	0.9794
809.5	12.35	20.74	A	0.9794
807.9	12.38	60.66	A	0.9794
799.3	12.51	19.46	A	0.9794
795.8	12.57	2.776	A	0.9794
795.2	12.58	19.39	A	0.9794
787.1	12.71	11.17	A	0.9794
781.9	12.79	1.749	A	0.9794
763.9	13.09	56.98	A	0.9794
759.4	13.17	19.75	A	0.9794
758	13.19	43.55	A	0.9794
755	13.24	79.26	A	0.9794
747.9	13.37	5.089	A	0.9794
746.2	13.4	23.82	A	0.9794
745.3	13.42	13.64	A	0.9794
737.7	13.56	7.911	A	0.9794
731.1	13.68	2.401	A	0.9794
730.7	13.68	2.264	A	0.9794
717	13.95	1.256	A	0.9794
711.1	14.06	8.138	A	0.9794
710.5	14.07	84.9	A	0.9794
709.2	14.1	3.619	A	0.9794
702.7	14.23	5.063	A	0.9794
689	14.51	5.506	A	0.9794
687.7	14.54	36.54	A	0.9794
677.4	14.76	0.4175	A	0.9794
676.5	14.78	0.5021	A	0.9794
670.2	14.92	1.189	A	0.9794
668.6	14.96	12.76	A	0.9794
664.4	15.05	0.1974	A	0.9794
662.7	15.09	0.0358	A	0.9794
635.2	15.74	3.436	A	0.9794
632.4	15.81	147.8	A	0.9794
631.3	15.84	18.76	A	0.9794
626.1	15.97	18.57	A	0.9794
618.8	16.16	6.818	A	0.9794
618.3	16.17	1.223	A	0.9794
611.8	16.35	2.387	A	0.9794
610.3	16.38	1.385	A	0.9794
603.6	16.57	2.908	A	0.9794
597.2	16.75	15.92	A	0.9794
592.1	16.89	0.8049	A	0.9794
581.7	17.19	0.0576	A	0.9794
577.5	17.32	0.0783	A	0.9794
567.8	17.61	6.211	A	0.9794
566.4	17.66	15.7	A	0.9794
561.5	17.81	0.7738	A	0.9794
554.2	18.05	2.711	A	0.9794
546.3	18.31	0.9584	A	0.9794
532.2	18.79	5.056	A	0.9794
528.5	18.92	0.1327	A	0.9794
525.4	19.03	7.502	A	0.9794
510.8	19.58	2.733	A	0.9794
506.9	19.73	0.1586	A	0.9794
501.3	19.95	8.724	A	0.9794
491.5	20.34	0.5627	A	0.9794
485.3	20.61	13.67	A	0.9794
480.9	20.79	0.034	A	0.9794
472.5	21.17	1.136	A	0.9794
465.1	21.5	0.1349	A	0.9794
458.6	21.81	2.518	A	0.9794
456	21.93	1.502	A	0.9794
445.9	22.43	9.529	A	0.9794
440.2	22.72	1.366	A	0.9794
437	22.89	5.126	A	0.9794
434.7	23	11.74	A	0.9794
417.9	23.93	14.75	A	0.9794
411.6	24.29	15.8	A	0.9794
402.5	24.85	2.186	A	0.9794
381.7	26.2	0.1499	A	0.9794
375.2	26.66	3.439	A	0.9794
336.9	29.68	4.027	A	0.9794
330.2	30.28	0.5774	A	0.9794
326.2	30.65	0.3967	A	0.9794
316.6	31.59	0.2108	A	0.9794
315.2	31.72	0.4082	A	0.9794
314.6	31.79	0.2999	A	0.9794
300	33.34	0.0651	A	0.9794
298.7	33.47	0.1788	A	0.9794
291.3	34.33	0.8903	A	0.9794
288.4	34.68	0.6813	A	0.9794
279.8	35.73	32.01	A	0.9794
272.7	36.66	0.1747	A	0.9794
248.4	40.25	0.8488	A	0.9794
230.1	43.45	128.6	A	0.9794
208.4	47.98	0.6761	A	0.9794
198.8	50.31	4.869	A	0.9794
177.4	56.38	8.957	A	0.9794
168.2	59.44	8.662	A	0.9794
154.4	64.75	5.686	A	0.9794
149.5	66.91	14.44	A	0.9794
143.4	69.73	0.42	A	0.9794
131.6	75.98	2.054	A	0.9794
120.6	82.94	0.485	A	0.9794
114.3	87.52	0.7823	A	0.9794
87.63	114.1	0.1551	A	0.9794
82.28	121.5	0.7613	A	0.9794
71.25	140.4	0.3621	A	0.9794
70.91	141	0.2466	A	0.9794
65.38	152.9	0.3105	A	0.9794
52.19	191.6	0.724	A	0.9794
30.64	326.3	0.0744	A	0.9794
27.12	368.7	0.1618	A	0.9794
20.55	486.6	0.0391	A	0.9794
9.315	1073	0.0448	A	0.9794
5.93	1686	0.0091	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