NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3159	3.165	2.79	A	0.9597
3148	3.177	15	A	0.9597
3139	3.186	20.5	A	0.9597
3135	3.19	3.21	A	0.9597
3134	3.191	18.8	A	0.9597
3132	3.193	3	A	0.9597
3126	3.199	32.8	A	0.9597
3124	3.201	3.74	A	0.9597
3116	3.209	2.46	A	0.9597
3111	3.214	3.87	A	0.9597
3111	3.214	6.45	A	0.9597
3109	3.216	9.97	A	0.9597
3108	3.218	3.27	A	0.9597
3106	3.219	9.54	A	0.9597
3105	3.221	2.66	A	0.9597
3102	3.224	3.24	A	0.9597
3098	3.228	13.4	A	0.9597
3096	3.23	1.67	A	0.9597
3095	3.231	1.92	A	0.9597
3094	3.232	1.34	A	0.9597
3093	3.233	0.815	A	0.9597
3089	3.237	1.89	A	0.9597
3086	3.241	0.31	A	0.9597
3084	3.242	0.0275	A	0.9597
3084	3.243	0.0273	A	0.9597
3080	3.247	0.199	A	0.9597
1609	6.216	37.4	A	0.9691
1606	6.226	28.2	A	0.9691
1601	6.247	21.5	A	0.9691
1598	6.257	86.7	A	0.9691
1591	6.285	1.4e+3	A	0.9691
1586	6.303	515	A	0.9691
1583	6.318	59.9	A	0.9691
1573	6.358	344	A	0.9691
1570	6.371	397	A	0.9691
1569	6.375	321	A	0.9691
1561	6.404	59.6	A	0.9691
1548	6.462	35	A	0.9691
1543	6.481	14.9	A	0.9691
1534	6.519	216	A	0.9691
1529	6.54	47.9	A	0.9691
1517	6.594	35.9	A	0.9691
1513	6.608	147	A	0.9691
1505	6.647	58.3	A	0.9691
1497	6.679	48.6	A	0.9691
1489	6.714	37.5	A	0.9691
1478	6.765	158	A	0.9691
1477	6.769	25.9	A	0.9691
1469	6.808	37.2	A	0.9691
1467	6.819	84.8	A	0.9691
1456	6.867	4.82	A	0.9691
1454	6.878	110	A	0.9691
1446	6.914	185	A	0.9691
1442	6.934	52.2	A	0.9691
1436	6.966	1.95	A	0.9691
1433	6.977	114	A	0.9691
1427	7.006	0.621	A	0.9691
1424	7.024	9.16	A	0.9691
1412	7.081	36.4	A	0.9691
1394	7.172	9.89	A	0.9691
1378	7.256	26.8	A	0.9691
1376	7.268	333	A	0.9691
1373	7.282	289	A	0.9691
1366	7.321	190	A	0.9691
1360	7.352	10	A	0.9691
1359	7.36	43.3	A	0.9691
1348	7.419	120	A	0.9691
1345	7.433	45.3	A	0.9691
1337	7.479	1.37	A	0.9691
1335	7.492	91.5	A	0.9691
1332	7.505	92.2	A	0.9691
1325	7.545	159	A	0.9691
1321	7.57	1.46e+3	A	0.9691
1318	7.585	179	A	0.9691
1301	7.683	231	A	0.9691
1300	7.694	62.5	A	0.9691
1292	7.742	111	A	0.9691
1289	7.759	14.5	A	0.9691
1285	7.781	29.3	A	0.9691
1271	7.867	82.5	A	0.9691
1266	7.898	2.04	A	0.9691
1261	7.932	43.2	A	0.9691
1258	7.952	50.1	A	0.9691
1252	7.988	354	A	0.9691
1245	8.033	783	A	0.9691
1239	8.073	122	A	0.9691
1232	8.119	17.2	A	0.9691
1222	8.185	8.93	A	0.9691
1202	8.32	228	A	0.9691
1196	8.359	71.4	A	0.9691
1189	8.413	93.4	A	0.9691
1183	8.456	45.7	A	0.9691
1179	8.48	45.1	A	0.9691
1176	8.502	41.7	A	0.9691
1171	8.541	0.265	A	0.9691
1167	8.566	131	A	0.9691
1154	8.667	43.3	A	0.9691
1133	8.824	10.1	A	0.9691
1128	8.865	28	A	0.9691
1116	8.959	25.6	A	0.9691
1106	9.046	51.3	A	0.9691
1104	9.061	1.4	A	0.9691
1087	9.202	55.6	A	0.9691
1081	9.249	5.55	A	0.9691
1076	9.297	22.2	A	0.9794
1069	9.351	4.57	A	0.9794
1060	9.43	2.51	A	0.9794
1056	9.469	104	A	0.9794
1051	9.511	9.9	A	0.9794
1050	9.528	96.2	A	0.9794
1024	9.765	42.1	A	0.9794
996	10.04	61.2	A	0.9794
995.9	10.04	6.27	A	0.9794
994.8	10.05	33.3	A	0.9794
991.8	10.08	0.446	A	0.9794
990.6	10.09	3.69	A	0.9794
989.9	10.1	6.67	A	0.9794
986.2	10.14	14.8	A	0.9794
984	10.16	0.217	A	0.9794
978.2	10.22	0.183	A	0.9794
963.1	10.38	0.0552	A	0.9794
954.1	10.48	0.412	A	0.9794
945.8	10.57	0.567	A	0.9794
941.1	10.63	0.524	A	0.9794
935.1	10.69	0.0148	A	0.9794
934.9	10.7	0.0966	A	0.9794
924.6	10.82	4.45	A	0.9794
911.8	10.97	0.717	A	0.9794
887.1	11.27	47.9	A	0.9794
873.6	11.45	9.86	A	0.9794
867.6	11.53	8.49	A	0.9794
862.9	11.59	0.505	A	0.9794
861.7	11.61	0.41	A	0.9794
854.5	11.7	1.01	A	0.9794
852.9	11.72	95.3	A	0.9794
851.1	11.75	11.3	A	0.9794
841.3	11.89	21.3	A	0.9794
831.1	12.03	20.5	A	0.9794
822.5	12.16	6.36	A	0.9794
814.1	12.28	44.3	A	0.9794
812.9	12.3	11	A	0.9794
797.5	12.54	28.2	A	0.9794
777.8	12.86	13.5	A	0.9794
768.2	13.02	29.4	A	0.9794
764.1	13.09	12.9	A	0.9794
762.7	13.11	0.281	A	0.9794
761.7	13.13	17.1	A	0.9794
759.5	13.17	109	A	0.9794
754.4	13.26	31.3	A	0.9794
751.6	13.3	128	A	0.9794
741.6	13.48	9.47	A	0.9794
734	13.62	1.34	A	0.9794
729.3	13.71	18	A	0.9794
721.3	13.86	3.9	A	0.9794
718.5	13.92	5.03	A	0.9794
710.7	14.07	0.834	A	0.9794
706.9	14.15	9.93	A	0.9794
702.4	14.24	33	A	0.9794
701.5	14.26	32.1	A	0.9794
700.1	14.28	1.89	A	0.9794
690.8	14.48	40.4	A	0.9794
678.4	14.74	0.0264	A	0.9794
668.5	14.96	40.6	A	0.9794
664.1	15.06	0.255	A	0.9794
653.1	15.31	22.2	A	0.9794
648.2	15.43	2.94	A	0.9794
638.2	15.67	1.22	A	0.9794
635.2	15.74	10.3	A	0.9794
625.2	16	27.1	A	0.9794
617.5	16.2	0.485	A	0.9794
616.8	16.21	2.14	A	0.9794
610.2	16.39	37.7	A	0.9794
607.8	16.45	3.71	A	0.9794
601.4	16.63	17.3	A	0.9794
595	16.81	0.676	A	0.9794
579.7	17.25	0.308	A	0.9794
571.1	17.51	0.117	A	0.9794
565.6	17.68	0.462	A	0.9794
556.1	17.98	11.5	A	0.9794
543.2	18.41	1.46	A	0.9794
538.6	18.57	0.185	A	0.9794
528.3	18.93	0.675	A	0.9794
519.3	19.26	2.89	A	0.9794
518.8	19.28	0.143	A	0.9794
511.8	19.54	0.654	A	0.9794
510.1	19.6	4.84	A	0.9794
486.5	20.56	1.87	A	0.9794
482.5	20.72	2.93	A	0.9794
470.3	21.26	0.15	A	0.9794
456.9	21.89	6.75	A	0.9794
455.8	21.94	0.307	A	0.9794
453.3	22.06	1.27	A	0.9794
452.6	22.09	1.27	A	0.9794
440	22.73	3.39	A	0.9794
434.3	23.03	4.39	A	0.9794
429	23.31	6.78	A	0.9794
426.2	23.46	10.6	A	0.9794
422.2	23.69	2.54	A	0.9794
402.3	24.86	8.89	A	0.9794
397.6	25.15	2.83	A	0.9794
378.1	26.45	1.08	A	0.9794
367.9	27.18	0.769	A	0.9794
342	29.24	12	A	0.9794
314	31.85	1.74	A	0.9794
313	31.95	3.62	A	0.9794
310.2	32.23	2.76	A	0.9794
295.8	33.8	1.03	A	0.9794
293.1	34.12	0.342	A	0.9794
282.1	35.45	0.354	A	0.9794
279	35.84	6.35	A	0.9794
272.5	36.7	11.2	A	0.9794
262.6	38.08	0.21	A	0.9794
242.9	41.17	2.38	A	0.9794
240.8	41.52	2.35	A	0.9794
196.8	50.82	0.951	A	0.9794
184.2	54.29	2.26	A	0.9794
176.3	56.73	4.6	A	0.9794
160.6	62.27	2.73	A	0.9794
151.4	66.06	2.31	A	0.9794
140.6	71.14	1.77	A	0.9794
137.3	72.86	0.466	A	0.9794
128.9	77.58	0.389	A	0.9794
116.1	86.13	3.21	A	0.9794
91.21	109.6	0.333	A	0.9794
72.65	137.7	0.0767	A	0.9794
70.98	140.9	0.56	A	0.9794
65.74	152.1	0.165	A	0.9794
61	163.9	0.187	A	0.9794
49.04	203.9	0.591	A	0.9794
37.98	263.3	0.881	A	0.9794
31.31	319.4	0.0689	A	0.9794
25.88	386.4	0.0641	A	0.9794
10.25	975.2	0.0732	A	0.9794
7.694	1300	0.0231	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:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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