NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3155	3.17	13.91	A	0.9597
3155	3.17	8.15	A	0.9597
3142	3.182	25.73	A	0.9597
3132	3.193	1.53	A	0.9597
3129	3.196	38.72	A	0.9597
3122	3.203	12.99	A	0.9597
3119	3.206	34.85	A	0.9597
3118	3.208	68.36	A	0.9597
3108	3.218	3.585	A	0.9597
3105	3.221	5.51	A	0.9597
3105	3.221	1.155	A	0.9597
3101	3.225	17.43	A	0.9597
3100	3.226	6.328	A	0.9597
3099	3.227	9.72	A	0.9597
3098	3.228	2.392	A	0.9597
3097	3.229	5.353	A	0.9597
3096	3.23	13.38	A	0.9597
3092	3.234	8.256	A	0.9597
3086	3.24	19.84	A	0.9597
3084	3.242	11.27	A	0.9597
3083	3.244	34.95	A	0.9597
3081	3.246	14.13	A	0.9597
3080	3.246	18.12	A	0.9597
3080	3.247	10.15	A	0.9597
3074	3.253	0.4024	A	0.9597
3073	3.255	0.2311	A	0.9597
3071	3.257	0.1429	A	0.9597
3068	3.259	0.2225	A	0.9597
1615	6.192	0.9142	A	0.9691
1611	6.209	10.46	A	0.9691
1610	6.211	25.6	A	0.9691
1608	6.22	19.57	A	0.9691
1604	6.236	126.5	A	0.9691
1597	6.262	330.6	A	0.9691
1590	6.29	35.03	A	0.9691
1585	6.308	503.2	A	0.9691
1582	6.32	802.1	A	0.9691
1578	6.338	255.1	A	0.9691
1577	6.342	141.8	A	0.9691
1571	6.364	100.3	A	0.9691
1568	6.379	591.1	A	0.9691
1560	6.411	338	A	0.9691
1551	6.445	5.364	A	0.9691
1538	6.503	32.34	A	0.9691
1532	6.526	37.87	A	0.9691
1519	6.584	88.86	A	0.9691
1517	6.593	70.18	A	0.9691
1505	6.643	21.23	A	0.9691
1502	6.656	14.19	A	0.9691
1495	6.689	132.4	A	0.9691
1488	6.718	185.9	A	0.9691
1487	6.727	38.06	A	0.9691
1478	6.764	0.7641	A	0.9691
1474	6.785	1.273	A	0.9691
1471	6.799	9.944	A	0.9691
1461	6.843	30.43	A	0.9691
1454	6.879	171.7	A	0.9691
1452	6.889	155.8	A	0.9691
1446	6.915	12.3	A	0.9691
1444	6.926	54.35	A	0.9691
1437	6.961	31.8	A	0.9691
1431	6.987	59.46	A	0.9691
1424	7.023	17.28	A	0.9691
1412	7.082	35.5	A	0.9691
1397	7.157	37.96	A	0.9691
1393	7.181	3.559	A	0.9691
1382	7.235	155.9	A	0.9691
1377	7.261	38.34	A	0.9691
1368	7.309	9.303	A	0.9691
1366	7.32	79.34	A	0.9691
1358	7.362	29.79	A	0.9691
1351	7.403	139.9	A	0.9691
1347	7.422	7.098	A	0.9691
1338	7.471	60.09	A	0.9691
1336	7.488	32.15	A	0.9691
1334	7.497	3.559	A	0.9691
1329	7.523	293	A	0.9691
1327	7.537	8.095	A	0.9691
1322	7.564	165.7	A	0.9691
1320	7.576	7.963	A	0.9691
1316	7.601	211	A	0.9691
1305	7.664	208.7	A	0.9691
1301	7.688	152.6	A	0.9691
1296	7.716	315	A	0.9691
1293	7.733	39.12	A	0.9691
1285	7.78	147.5	A	0.9691
1282	7.798	23.59	A	0.9691
1278	7.826	355.1	A	0.9691
1273	7.858	26.15	A	0.9691
1266	7.9	434.9	A	0.9691
1252	7.987	334.6	A	0.9691
1246	8.027	219.6	A	0.9691
1244	8.04	30.28	A	0.9691
1238	8.079	154.7	A	0.9691
1235	8.095	56.67	A	0.9691
1225	8.16	30.41	A	0.9691
1223	8.174	1.325	A	0.9691
1213	8.242	1.727	A	0.9691
1196	8.364	74.63	A	0.9691
1194	8.379	32.99	A	0.9691
1181	8.465	23.68	A	0.9691
1179	8.478	12.54	A	0.9691
1176	8.506	1.084	A	0.9691
1174	8.517	11.02	A	0.9691
1169	8.555	5.294	A	0.9691
1166	8.575	10.98	A	0.9691
1133	8.824	2.562	A	0.9691
1125	8.892	53.23	A	0.9691
1121	8.917	2.541	A	0.9691
1117	8.956	60.85	A	0.9691
1110	9.005	9.808	A	0.9691
1108	9.023	0.5074	A	0.9691
1107	9.036	7.031	A	0.9691
1096	9.128	35.05	A	0.9691
1076	9.29	0.227	A	0.9794
1074	9.307	0.6027	A	0.9794
1070	9.342	14.77	A	0.9794
1068	9.367	3.009	A	0.9794
1066	9.384	22.07	A	0.9794
1059	9.44	0.8519	A	0.9794
1054	9.492	17.42	A	0.9794
1028	9.726	40.37	A	0.9794
1002	9.976	15.55	A	0.9794
1002	9.979	5.668	A	0.9794
997	10.03	28.08	A	0.9794
987.8	10.12	9.074	A	0.9794
977.2	10.23	0.0229	A	0.9794
973.4	10.27	0.0513	A	0.9794
972.3	10.29	0.0094	A	0.9794
966.5	10.35	0.0037	A	0.9794
961.9	10.4	0.0092	A	0.9794
959	10.43	0.0932	A	0.9794
939.4	10.65	2.184	A	0.9794
933.1	10.72	0.3782	A	0.9794
929.7	10.76	1.962	A	0.9794
928.7	10.77	0.0224	A	0.9794
926.1	10.8	0.3115	A	0.9794
917.9	10.89	0.0364	A	0.9794
896.7	11.15	16.11	A	0.9794
890.7	11.23	1.11	A	0.9794
889.4	11.24	5.926	A	0.9794
884.8	11.3	0.4129	A	0.9794
881.2	11.35	35	A	0.9794
861.3	11.61	1.835	A	0.9794
856.6	11.67	0.0166	A	0.9794
856	11.68	3.281	A	0.9794
852.3	11.73	0.3237	A	0.9794
843.3	11.86	2.177	A	0.9794
840.7	11.89	5.86	A	0.9794
832.5	12.01	22.22	A	0.9794
825.3	12.12	24.69	A	0.9794
810	12.35	0.5035	A	0.9794
806.5	12.4	2.422	A	0.9794
804.4	12.43	7.528	A	0.9794
796.7	12.55	3.09	A	0.9794
791.6	12.63	67.89	A	0.9794
785.5	12.73	17.15	A	0.9794
781	12.8	6.195	A	0.9794
772.3	12.95	82.66	A	0.9794
764.2	13.09	3.407	A	0.9794
762.2	13.12	12.86	A	0.9794
759.6	13.16	18.7	A	0.9794
756	13.23	63.17	A	0.9794
753.6	13.27	48.53	A	0.9794
747.6	13.38	16.64	A	0.9794
744.6	13.43	0.4469	A	0.9794
736.6	13.58	6.569	A	0.9794
725.7	13.78	3.916	A	0.9794
723.5	13.82	23.71	A	0.9794
718.9	13.91	1.393	A	0.9794
714.4	14	0.2995	A	0.9794
712	14.04	20.04	A	0.9794
710.1	14.08	31.55	A	0.9794
704.4	14.2	25.44	A	0.9794
703.3	14.22	27.21	A	0.9794
686.6	14.56	0.4282	A	0.9794
679.1	14.73	1.054	A	0.9794
676	14.79	9.937	A	0.9794
670.4	14.92	1.575	A	0.9794
662.6	15.09	0.3186	A	0.9794
659.3	15.17	5.458	A	0.9794
656.5	15.23	1.614	A	0.9794
646.6	15.47	12.59	A	0.9794
644.6	15.51	8.559	A	0.9794
639.4	15.64	1.211	A	0.9794
630	15.87	14.99	A	0.9794
623.3	16.04	0.2968	A	0.9794
619.6	16.14	5.312	A	0.9794
617.9	16.18	5.398	A	0.9794
617	16.21	0.7832	A	0.9794
607.3	16.47	5.287	A	0.9794
601.1	16.64	2.422	A	0.9794
586.2	17.06	3.055	A	0.9794
581	17.21	0.0983	A	0.9794
577	17.33	0.1121	A	0.9794
571.9	17.48	3.926	A	0.9794
553.7	18.06	0.0227	A	0.9794
549.9	18.19	0.2699	A	0.9794
540.8	18.49	0.3543	A	0.9794
535.2	18.68	0.6534	A	0.9794
530.6	18.85	1.608	A	0.9794
529.6	18.88	0.0154	A	0.9794
526.6	18.99	2.428	A	0.9794
519.5	19.25	2.286	A	0.9794
516.3	19.37	4.353	A	0.9794
508.3	19.67	0.9654	A	0.9794
491.3	20.35	3.139	A	0.9794
475	21.05	0.1741	A	0.9794
464.7	21.52	1.327	A	0.9794
458.2	21.83	0.2144	A	0.9794
455.3	21.97	0.9831	A	0.9794
453	22.08	2.938	A	0.9794
445.3	22.46	0.4812	A	0.9794
443.3	22.56	0.2945	A	0.9794
430	23.26	4.591	A	0.9794
428.6	23.33	2.467	A	0.9794
417.9	23.93	8.845	A	0.9794
412.2	24.26	0.0659	A	0.9794
404.2	24.74	6.62	A	0.9794
395.8	25.27	0.5019	A	0.9794
378.4	26.43	0.2749	A	0.9794
373.6	26.77	1.334	A	0.9794
368.3	27.15	1.018	A	0.9794
360.9	27.71	0.653	A	0.9794
338	29.59	0.6684	A	0.9794
314	31.85	10.45	A	0.9794
304.4	32.85	0.3848	A	0.9794
299.3	33.41	4.629	A	0.9794
294.2	33.99	0.6788	A	0.9794
290.2	34.46	0.1718	A	0.9794
275.2	36.34	0.2651	A	0.9794
271.3	36.86	0.6461	A	0.9794
266.6	37.51	0.4549	A	0.9794
241.8	41.35	13.81	A	0.9794
240.2	41.63	0.911	A	0.9794
233.2	42.87	7.043	A	0.9794
209.1	47.83	0.497	A	0.9794
181.7	55.03	0.0224	A	0.9794
170.4	58.68	0.4023	A	0.9794
161.6	61.9	0.053	A	0.9794
146.3	68.37	1.928	A	0.9794
144.5	69.2	0.3326	A	0.9794
137.3	72.81	1.424	A	0.9794
131.7	75.91	0.3419	A	0.9794
124	80.61	0.3514	A	0.9794
115.9	86.25	0.9551	A	0.9794
103.3	96.76	0.4902	A	0.9794
78.08	128.1	0.161	A	0.9794
68.63	145.7	0.2571	A	0.9794
66.04	151.4	0.2486	A	0.9794
55.98	178.6	0.2406	A	0.9794
49.79	200.8	0.7244	A	0.9794
45.64	219.1	0.0667	A	0.9794
36.7	272.5	0.449	A	0.9794
30.44	328.5	0.0053	A	0.9794
12.99	769.9	0.0092	A	0.9794
6.837	1463	0.0041	A	0.9794
5.712	1751	0.0122	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