NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3157	3.167	8.556	A	0.9597
3138	3.187	16.28	A	0.9597
3135	3.189	30.77	A	0.9597
3133	3.192	9.568	A	0.9597
3131	3.194	11.4	A	0.9597
3130	3.194	13.73	A	0.9597
3128	3.197	4.713	A	0.9597
3126	3.199	12.39	A	0.9597
3116	3.21	1.019	A	0.9597
3113	3.212	1.504	A	0.9597
3112	3.213	0.0877	A	0.9597
3111	3.214	4.339	A	0.9597
3111	3.215	0.2353	A	0.9597
3108	3.218	0.1932	A	0.9597
3107	3.219	3.607	A	0.9597
3106	3.219	4.262	A	0.9597
3104	3.221	5.147	A	0.9597
3094	3.233	4.518	A	0.9597
3093	3.233	6.574	A	0.9597
3091	3.235	1.735	A	0.9597
3091	3.235	6.552	A	0.9597
3088	3.238	4.977	A	0.9597
3087	3.24	3.193	A	0.9597
3083	3.244	0.6387	A	0.9597
1606	6.227	27.01	A	0.9691
1597	6.263	6.622	A	0.9691
1590	6.288	0.9647	A	0.9691
1590	6.29	65.24	A	0.9691
1586	6.304	6.747	A	0.9691
1583	6.318	61.36	A	0.9691
1576	6.346	7.505	A	0.9691
1575	6.348	5.863	A	0.9691
1574	6.355	6.402	A	0.9691
1568	6.378	2.246	A	0.9691
1566	6.386	446.4	A	0.9691
1560	6.409	451.1	A	0.9691
1549	6.455	96.8	A	0.9691
1544	6.478	19.39	A	0.9691
1542	6.487	36.68	A	0.9691
1536	6.508	11.46	A	0.9691
1535	6.516	60.91	A	0.9691
1529	6.539	7.701	A	0.9691
1519	6.585	78.67	A	0.9691
1513	6.608	62.15	A	0.9691
1511	6.619	29.9	A	0.9691
1504	6.648	21.12	A	0.9691
1497	6.681	299	A	0.9691
1493	6.697	244.6	A	0.9691
1487	6.724	62.12	A	0.9691
1484	6.739	10.4	A	0.9691
1473	6.788	93.97	A	0.9691
1467	6.819	24.02	A	0.9691
1462	6.84	3.191	A	0.9691
1454	6.879	22.04	A	0.9691
1446	6.917	13.02	A	0.9691
1445	6.921	35.35	A	0.9691
1441	6.941	5.363	A	0.9691
1429	6.995	9.881	A	0.9691
1423	7.027	5.684	A	0.9691
1419	7.047	15.46	A	0.9691
1413	7.077	18.61	A	0.9691
1410	7.093	7.348	A	0.9691
1403	7.127	0.1541	A	0.9691
1399	7.149	26.94	A	0.9691
1396	7.164	8.629	A	0.9691
1390	7.194	19.48	A	0.9691
1377	7.264	49.56	A	0.9691
1373	7.284	28.44	A	0.9691
1369	7.307	45.21	A	0.9691
1366	7.322	22.23	A	0.9691
1354	7.383	24.37	A	0.9691
1351	7.402	42.61	A	0.9691
1350	7.409	374.8	A	0.9691
1345	7.435	42.34	A	0.9691
1345	7.436	3.268	A	0.9691
1339	7.468	198.4	A	0.9691
1337	7.48	84.08	A	0.9691
1336	7.486	55.88	A	0.9691
1335	7.489	59.99	A	0.9691
1331	7.513	176.3	A	0.9691
1329	7.526	70.6	A	0.9691
1321	7.567	181.5	A	0.9691
1317	7.594	5.79	A	0.9691
1311	7.626	38.76	A	0.9691
1305	7.662	77.61	A	0.9691
1300	7.691	702.4	A	0.9691
1285	7.785	105.9	A	0.9691
1281	7.808	218.2	A	0.9691
1280	7.813	356.5	A	0.9691
1273	7.858	32.09	A	0.9691
1266	7.9	440.1	A	0.9691
1262	7.926	6.952	A	0.9691
1255	7.968	441.3	A	0.9691
1252	7.989	102.5	A	0.9691
1247	8.018	138	A	0.9691
1241	8.058	1.429	A	0.9691
1225	8.162	338.8	A	0.9691
1224	8.172	63.54	A	0.9691
1215	8.231	99.27	A	0.9691
1209	8.274	28.5	A	0.9691
1200	8.334	505.4	A	0.9691
1192	8.389	730.9	A	0.9691
1189	8.412	320.4	A	0.9691
1182	8.459	249.7	A	0.9691
1178	8.491	29.12	A	0.9691
1173	8.526	2.945	A	0.9691
1169	8.553	61.06	A	0.9691
1155	8.657	35.78	A	0.9691
1137	8.792	53.86	A	0.9691
1136	8.802	21.59	A	0.9691
1133	8.823	57.8	A	0.9691
1123	8.906	166.6	A	0.9691
1106	9.039	19.15	A	0.9691
1100	9.087	48.43	A	0.9691
1100	9.094	15.13	A	0.9691
1093	9.148	134.9	A	0.9691
1085	9.215	50.6	A	0.9691
1084	9.223	199.8	A	0.9794
1078	9.28	144.8	A	0.9691
1068	9.363	38.86	A	0.9794
1057	9.461	65.45	A	0.9794
1053	9.5	217.8	A	0.9794
1001	9.993	17.9	A	0.9794
996.3	10.04	38.48	A	0.9794
990.3	10.1	0.0173	A	0.9794
984.4	10.16	21.71	A	0.9794
981.8	10.19	0.4703	A	0.9794
981.4	10.19	9.475	A	0.9794
981.2	10.19	0.4283	A	0.9794
976	10.25	0.2788	A	0.9794
974.3	10.26	0.0371	A	0.9794
971.6	10.29	0.039	A	0.9794
952	10.5	0.1213	A	0.9794
946	10.57	0.127	A	0.9794
945.9	10.57	13.28	A	0.9794
935.5	10.69	0.3146	A	0.9794
925.8	10.8	38.85	A	0.9794
906.8	11.03	0.1077	A	0.9794
904.3	11.06	0.1261	A	0.9794
897.7	11.14	0.1028	A	0.9794
895.1	11.17	6.576	A	0.9794
892.1	11.21	0.0668	A	0.9794
888	11.26	3.488	A	0.9794
887.1	11.27	5.684	A	0.9794
873.1	11.45	7.098	A	0.9794
858.8	11.64	5.026	A	0.9794
856.6	11.67	13.03	A	0.9794
842.3	11.87	10.98	A	0.9794
840.9	11.89	90.18	A	0.9794
828.8	12.07	39.19	A	0.9794
821.4	12.17	11.56	A	0.9794
817.6	12.23	9.172	A	0.9794
815.5	12.26	13.21	A	0.9794
812.4	12.31	9.011	A	0.9794
807.2	12.39	58.19	A	0.9794
806.3	12.4	2.273	A	0.9794
795.2	12.57	1.772	A	0.9794
787.3	12.7	3.672	A	0.9794
784.9	12.74	174.1	A	0.9794
779	12.84	28.68	A	0.9794
757.5	13.2	55.42	A	0.9794
757.1	13.21	6.123	A	0.9794
744.1	13.44	3.38	A	0.9794
742.4	13.47	0.0127	A	0.9794
727.2	13.75	4.979	A	0.9794
720.2	13.88	10.38	A	0.9794
717.9	13.93	0.0927	A	0.9794
710.8	14.07	6.407	A	0.9794
709.4	14.1	5.579	A	0.9794
706.8	14.15	1.169	A	0.9794
704.3	14.2	2.683	A	0.9794
702.6	14.23	1.306	A	0.9794
699.6	14.29	0.4107	A	0.9794
697.3	14.34	18.68	A	0.9794
693.1	14.43	3.329	A	0.9794
677.5	14.76	12.37	A	0.9794
673.5	14.85	0.9297	A	0.9794
667.1	14.99	1.219	A	0.9794
660.2	15.15	11.91	A	0.9794
653.3	15.31	0.1479	A	0.9794
648.1	15.43	24.84	A	0.9794
638	15.67	16.48	A	0.9794
636.6	15.71	35.8	A	0.9794
633.6	15.78	0.1403	A	0.9794
631.2	15.84	0.6067	A	0.9794
623.4	16.04	0.0327	A	0.9794
612	16.34	5.016	A	0.9794
609.4	16.41	0.1068	A	0.9794
607.6	16.46	1.223	A	0.9794
604.9	16.53	24.64	A	0.9794
602.4	16.6	0.225	A	0.9794
596.8	16.75	0.1097	A	0.9794
589	16.98	5.429	A	0.9794
586.4	17.05	6.025	A	0.9794
583.1	17.15	4.077	A	0.9794
574.2	17.42	7.948	A	0.9794
568.6	17.59	4.851	A	0.9794
563.1	17.76	0.1313	A	0.9794
561.3	17.82	2.285	A	0.9794
558.8	17.89	4.088	A	0.9794
553.7	18.06	2.55	A	0.9794
550.1	18.18	32.94	A	0.9794
534.3	18.72	0.1908	A	0.9794
533.6	18.74	0.0997	A	0.9794
528.2	18.93	27.29	A	0.9794
521.9	19.16	8.084	A	0.9794
519.9	19.23	1.917	A	0.9794
516.3	19.37	2.672	A	0.9794
503.8	19.85	2.425	A	0.9794
496.9	20.12	29.89	A	0.9794
491.1	20.36	2.634	A	0.9794
485.1	20.62	6.894	A	0.9794
481.2	20.78	3.675	A	0.9794
466.9	21.42	14.85	A	0.9794
463.9	21.56	3.231	A	0.9794
457.3	21.87	0.2353	A	0.9794
454.6	22	1.097	A	0.9794
452.5	22.1	0.119	A	0.9794
451.6	22.14	1.879	A	0.9794
445.7	22.44	22.22	A	0.9794
412.2	24.26	0.1969	A	0.9794
411.5	24.3	0.1095	A	0.9794
398.1	25.12	5.17	A	0.9794
393.7	25.4	0.1256	A	0.9794
386.3	25.89	0.1903	A	0.9794
378.8	26.4	0.6772	A	0.9794
375.5	26.63	3.944	A	0.9794
365.5	27.36	0.1947	A	0.9794
354.9	28.18	16.09	A	0.9794
337.6	29.62	1.033	A	0.9794
335.4	29.81	0.7111	A	0.9794
330.5	30.26	0.4247	A	0.9794
328.6	30.43	0.0777	A	0.9794
320.8	31.18	2.481	A	0.9794
299.7	33.37	4.1	A	0.9794
296.1	33.78	1.085	A	0.9794
293.2	34.11	17.71	A	0.9794
282.9	35.35	1.542	A	0.9794
275	36.36	0.2099	A	0.9794
267.5	37.38	0.2146	A	0.9794
257.6	38.81	3.939	A	0.9794
255.2	39.19	3.934	A	0.9794
225	44.45	5.695	A	0.9794
216.6	46.17	7.658	A	0.9794
210.8	47.43	7.487	A	0.9794
194.3	51.47	8.803	A	0.9794
189.9	52.66	30.46	A	0.9794
187	53.48	6.793	A	0.9794
164.6	60.75	1.044	A	0.9794
145.7	68.65	2.119	A	0.9794
133.4	74.94	1.017	A	0.9794
127.1	78.65	0.0446	A	0.9794
118.5	84.37	0.3226	A	0.9794
110.5	90.52	0.2532	A	0.9794
108.8	91.95	0.0572	A	0.9794
101.3	98.75	0.1905	A	0.9794
89.13	112.2	0.5918	A	0.9794
67.22	148.8	1.893	A	0.9794
48.62	205.7	2.194	A	0.9794
29.2	342.5	0.0437	A	0.9794
25.87	386.6	0.2457	A	0.9794
17.08	585.6	0.0716	A	0.9794
10.93	914.6	0.0183	A	0.9794
6.989	1431	0.0071	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