NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.188	20.58	A	0.9595
3135	3.19	31.16	A	0.9595
3108	3.218	150.8	A	0.9595
3104	3.222	208.6	A	0.9595
3103	3.222	67.98	A	0.9595
3101	3.225	85.95	A	0.9595
3100	3.226	1.457	A	0.9595
3096	3.23	15.42	A	0.9595
3095	3.231	12.5	A	0.9595
3093	3.233	11.78	A	0.9595
3089	3.238	19.43	A	0.9595
3087	3.24	0.7359	A	0.9595
3085	3.241	8.778	A	0.9595
3082	3.244	24.72	A	0.9595
3082	3.245	5.494	A	0.9595
3071	3.257	2.674	A	0.9595
3069	3.258	26.2	A	0.9595
3068	3.259	0.213	A	0.9595
3061	3.267	106.4	A	0.9595
3060	3.268	117.5	A	0.9595
3058	3.27	91.24	A	0.9595
3046	3.283	61.43	A	0.9595
3043	3.286	17.2	A	0.9595
3042	3.288	25.95	A	0.9595
3041	3.289	12.37	A	0.9595
3035	3.294	89.95	A	0.9595
1584	6.314	41.89	A	0.9523
1582	6.321	33.12	A	0.9523
1580	6.328	25.79	A	0.9523
1573	6.359	149.4	A	0.9523
1569	6.373	215.9	A	0.9523
1563	6.399	178.8	A	0.9523
1560	6.409	42.03	A	0.9523
1556	6.426	21.68	A	0.9523
1554	6.436	293.5	A	0.9523
1550	6.45	106.5	A	0.9523
1547	6.465	455.7	A	0.9523
1540	6.492	245.1	A	0.9523
1530	6.535	21.15	A	0.9523
1526	6.554	173	A	0.9523
1520	6.578	39.43	A	0.9523
1511	6.619	143.8	A	0.9523
1505	6.642	53.63	A	0.9523
1500	6.665	105.5	A	0.9523
1494	6.693	134.2	A	0.9523
1481	6.751	29.73	A	0.9523
1479	6.76	62.73	A	0.9523
1470	6.804	61.36	A	0.9523
1465	6.828	14.46	A	0.9523
1462	6.838	191.4	A	0.9523
1459	6.856	35.79	A	0.9523
1452	6.887	1.878	A	0.9523
1451	6.893	220.4	A	0.9523
1442	6.933	1348	A	0.9523
1439	6.951	921.6	A	0.9523
1427	7.007	369.3	A	0.9523
1422	7.031	237.9	A	0.9523
1418	7.052	330	A	0.9523
1403	7.13	88.42	A	0.9523
1396	7.163	746.1	A	0.9523
1384	7.223	19.73	A	0.9523
1378	7.257	252.4	A	0.9523
1371	7.295	62.93	A	0.9523
1365	7.327	20.65	A	0.9523
1359	7.358	172.2	A	0.9523
1352	7.396	64.89	A	0.9523
1347	7.425	2.59	A	0.9523
1346	7.429	36.82	A	0.9523
1335	7.489	125.5	A	0.9523
1331	7.513	28.68	A	0.9523
1327	7.533	75.08	A	0.9523
1325	7.545	5.167	A	0.9523
1320	7.577	417.1	A	0.9523
1316	7.599	49.32	A	0.9523
1312	7.624	70.23	A	0.9523
1307	7.654	43.18	A	0.9523
1303	7.676	166.1	A	0.9523
1302	7.681	175	A	0.9523
1298	7.706	86.66	A	0.9523
1292	7.741	476.1	A	0.9523
1285	7.78	11.84	A	0.9523
1282	7.799	421.1	A	0.9523
1273	7.857	3.283	A	0.9523
1267	7.896	45.69	A	0.9523
1265	7.908	109.8	A	0.9523
1260	7.937	38.44	A	0.9523
1251	7.991	7.896	A	0.9523
1249	8.004	55.11	A	0.9523
1243	8.043	257.1	A	0.9523
1237	8.081	447.3	A	0.9523
1235	8.095	151.6	A	0.9523
1226	8.154	17.84	A	0.9523
1224	8.173	93.4	A	0.9523
1218	8.212	90.76	A	0.9523
1205	8.296	30.5	A	0.9523
1191	8.393	3.829	A	0.9523
1187	8.426	63.73	A	0.9523
1178	8.486	10.33	A	0.9523
1177	8.497	127.4	A	0.9523
1174	8.518	82.52	A	0.9523
1169	8.556	20.39	A	0.9523
1153	8.67	9.746	A	0.9523
1149	8.701	17.85	A	0.9523
1130	8.848	4.332	A	0.9523
1125	8.891	8431	A	0.9523
1113	8.981	598.8	A	0.9523
1112	8.992	1064	A	0.9523
1106	9.042	85.19	A	0.9523
1101	9.081	213.1	A	0.9523
1092	9.156	156.4	A	0.9523
1082	9.244	1.453	A	0.9523
1076	9.294	16.59	A	0.9523
1060	9.435	67.86	A	0.9523
1055	9.477	3.038	A	0.9563
1049	9.534	175.5	A	0.9563
1043	9.585	28.53	A	0.9563
1040	9.611	560.6	A	0.9563
1030	9.709	90.31	A	0.9563
1022	9.783	53.31	A	0.9563
1006	9.937	2.337	A	0.9563
989.9	10.1	6.344	A	0.9563
987.7	10.12	26.96	A	0.9563
964	10.37	0.011	A	0.9563
961.4	10.4	0.003	A	0.9563
960	10.42	0.0092	A	0.9563
950.7	10.52	0.7199	A	0.9563
945.2	10.58	450.6	A	0.9563
938.9	10.65	0.3926	A	0.9563
928.6	10.77	0.014	A	0.9563
925.8	10.8	0.5131	A	0.9563
922.6	10.84	0.8556	A	0.9563
915.7	10.92	2.291	A	0.9563
911.1	10.98	0.5889	A	0.9563
901.6	11.09	70.43	A	0.9563
901.4	11.09	0.1134	A	0.9563
890.6	11.23	139.3	A	0.9563
868.7	11.51	39.4	A	0.9563
864.2	11.57	2.505	A	0.9563
858.8	11.64	196.6	A	0.9563
848.3	11.79	0.1387	A	0.9563
846.7	11.81	0.0009	A	0.9563
842.5	11.87	0.2281	A	0.9563
838.2	11.93	1.788	A	0.9563
836.8	11.95	164.3	A	0.9563
830.5	12.04	18.88	A	0.9563
811.6	12.32	1.791	A	0.9563
807.3	12.39	21.45	A	0.9563
805.1	12.42	0.9094	A	0.9563
800.7	12.49	1.02	A	0.9563
798.7	12.52	4.308	A	0.9563
791.3	12.64	14.31	A	0.9563
787.5	12.7	15.65	A	0.9563
785.7	12.73	2.516	A	0.9563
782.6	12.78	36.76	A	0.9563
779.6	12.83	26.21	A	0.9563
768.6	13.01	1.936	A	0.9563
763.1	13.1	0.2239	A	0.9563
757.5	13.2	28.48	A	0.9563
749.9	13.34	3.858	A	0.9563
748.4	13.36	96.56	A	0.9563
744.5	13.43	8.492	A	0.9563
743.6	13.45	53.3	A	0.9563
736.5	13.58	8.582	A	0.9563
734.4	13.62	38.54	A	0.9563
731.4	13.67	6	A	0.9563
727.5	13.75	0.3889	A	0.9563
723.1	13.83	3.393	A	0.9563
714.7	13.99	1.175	A	0.9563
714.3	14	46.29	A	0.9563
709.6	14.09	1.61	A	0.9563
692.4	14.44	0.9367	A	0.9563
689.8	14.5	9.406	A	0.9563
679.4	14.72	2.85	A	0.9563
678.7	14.73	5.424	A	0.9563
673.9	14.84	2.035	A	0.9563
667.5	14.98	0.8554	A	0.9563
657.4	15.21	0.9438	A	0.9563
638.6	15.66	9.074	A	0.9563
633.1	15.79	20.41	A	0.9563
626.6	15.96	3.826	A	0.9563
626.2	15.97	0.001	A	0.9563
625.5	15.99	1.233	A	0.9563
620.3	16.12	2.523	A	0.9563
618.5	16.17	25.43	A	0.9563
608.4	16.44	0.2758	A	0.9563
601.8	16.62	0.7612	A	0.9563
599.9	16.67	0.0024	A	0.9563
588.8	16.98	1.094	A	0.9563
584.9	17.1	13.1	A	0.9563
576.5	17.35	0.237	A	0.9563
569.7	17.55	17.07	A	0.9563
569	17.58	0.011	A	0.9563
556.5	17.97	1.849	A	0.9563
554.9	18.02	0.4742	A	0.9563
547.6	18.26	0.4276	A	0.9563
533.4	18.75	0.9911	A	0.9563
532	18.8	0.0155	A	0.9563
527.4	18.96	23.1	A	0.9563
509.8	19.61	0.0108	A	0.9563
509.5	19.63	16.02	A	0.9563
498.8	20.05	99.02	A	0.9563
492.5	20.3	1.063	A	0.9563
486.3	20.56	5.578	A	0.9563
484	20.66	0.0028	A	0.9563
476	21.01	0.012	A	0.9563
467	21.41	0.0168	A	0.9563
458.3	21.82	7.817	A	0.9563
455.3	21.97	0.0019	A	0.9563
446.3	22.41	45.62	A	0.9563
442.2	22.62	6.069	A	0.9563
436.2	22.93	0.3177	A	0.9563
435.5	22.96	6.937	A	0.9563
416.1	24.03	91.17	A	0.9563
411.4	24.3	71.28	A	0.9563
394.8	25.33	1.947	A	0.9563
376.4	26.57	0.0352	A	0.9563
373.7	26.76	3.936	A	0.9563
334.5	29.89	0.1971	A	0.9563
324.7	30.8	0.0971	A	0.9563
322.5	31.01	0.4772	A	0.9563
315.3	31.72	0.0025	A	0.9563
313.6	31.89	0.9568	A	0.9563
310.4	32.22	101.4	A	0.9563
299.3	33.41	0.0005	A	0.9563
292.7	34.16	0.071	A	0.9563
287.8	34.75	2.837	A	0.9563
287.4	34.79	0.0811	A	0.9563
280.4	35.66	3.677	A	0.9563
272.5	36.7	0.1113	A	0.9563
250.4	39.94	0.0957	A	0.9563
234.8	42.59	33.27	A	0.9563
207.3	48.24	0.0867	A	0.9563
196	51.03	26.28	A	0.9563
174.8	57.22	0.0175	A	0.9563
169	59.17	14.74	A	0.9563
151.9	65.82	0.1215	A	0.9563
150.7	66.34	13.97	A	0.9563
141.8	70.5	0.4104	A	0.9563
124.2	80.52	1.016	A	0.9563
116.9	85.52	0	A	0.9563
112.6	88.85	0.3404	A	0.9563
85.22	117.3	0.0144	A	0.9563
81.82	122.2	0.6449	A	0.9563
74.83	133.6	0.0794	A	0.9563
71.44	140	0.1174	A	0.9563
65.19	153.4	0.1169	A	0.9563
53.29	187.7	0.1541	A	0.9563
28.78	347.4	0.0115	A	0.9563
27.11	368.8	0.0408	A	0.9563
20.6	485.3	0.0002	A	0.9563
6.176	1619	0.0277	A	0.9563
2.837	3524	0.0085	A	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

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