NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3137	3.188	2.052	A	0.9597
3090	3.236	7.906	A	0.9597
3083	3.244	8.592	A	0.9597
3080	3.247	35.72	A	0.9597
3079	3.248	47.73	A	0.9597
3078	3.249	69.34	A	0.9597
3078	3.249	15.66	A	0.9597
3076	3.251	19.89	A	0.9597
3068	3.259	21.9	A	0.9597
3064	3.263	1.098	A	0.9597
3064	3.264	1.769	A	0.9597
3063	3.265	3.976	A	0.9597
3062	3.266	5.223	A	0.9597
3061	3.266	2.162	A	0.9597
3061	3.267	8.861	A	0.9597
3060	3.267	6.785	A	0.9597
3060	3.268	6.272	A	0.9597
3059	3.269	15.49	A	0.9597
3059	3.269	5.703	A	0.9597
3058	3.27	2.008	A	0.9597
3052	3.277	20.67	A	0.9597
3048	3.281	5.431	A	0.9597
3036	3.294	9.81	A	0.9597
1624	6.157	0.3421	A	0.9691
1623	6.162	135.8	A	0.9691
1620	6.174	24.96	A	0.9691
1611	6.209	89.48	A	0.9691
1604	6.236	4.994	A	0.9691
1601	6.248	347.5	A	0.9691
1598	6.257	39.85	A	0.9691
1594	6.272	31.9	A	0.9691
1592	6.283	89.44	A	0.9691
1583	6.317	43.1	A	0.9691
1579	6.332	97.12	A	0.9691
1575	6.351	190	A	0.9691
1569	6.372	48.13	A	0.9691
1555	6.429	69.66	A	0.9691
1542	6.484	318.4	A	0.9691
1539	6.498	592.9	A	0.9691
1515	6.602	10.03	A	0.9691
1509	6.625	59.67	A	0.9691
1506	6.638	621.4	A	0.9691
1500	6.666	13.98	A	0.9691
1492	6.702	76.14	A	0.9691
1487	6.726	168.4	A	0.9691
1482	6.748	42.86	A	0.9691
1468	6.813	208.4	A	0.9691
1467	6.817	30.61	A	0.9691
1464	6.832	0.9776	A	0.9691
1460	6.851	140.2	A	0.9691
1453	6.883	23.44	A	0.9691
1449	6.904	104	A	0.9691
1442	6.936	69.13	A	0.9691
1432	6.983	1.16	A	0.9691
1423	7.029	58.77	A	0.9691
1420	7.04	15.64	A	0.9691
1416	7.062	33.49	A	0.9691
1410	7.094	35.78	A	0.9691
1407	7.107	6.612	A	0.9691
1406	7.115	4.705	A	0.9691
1401	7.136	11.84	A	0.9691
1401	7.14	23.85	A	0.9691
1398	7.154	6.097	A	0.9691
1395	7.17	5.435	A	0.9691
1389	7.198	4.95	A	0.9691
1387	7.21	71.59	A	0.9691
1381	7.24	17.45	A	0.9691
1377	7.263	21.96	A	0.9691
1372	7.288	3.454	A	0.9691
1363	7.336	39.68	A	0.9691
1357	7.369	8.33	A	0.9691
1354	7.383	13.35	A	0.9691
1343	7.446	1.694	A	0.9691
1333	7.504	173.9	A	0.9691
1317	7.596	304.9	A	0.9691
1312	7.623	4.042	A	0.9691
1308	7.644	68.06	A	0.9691
1305	7.666	63.11	A	0.9691
1301	7.688	56.78	A	0.9691
1293	7.733	31	A	0.9691
1285	7.779	127.4	A	0.9691
1282	7.802	37.19	A	0.9691
1280	7.812	64.44	A	0.9691
1272	7.859	6.392	A	0.9691
1270	7.873	420.6	A	0.9691
1267	7.892	107.1	A	0.9691
1258	7.948	337.9	A	0.9691
1255	7.968	2.149	A	0.9691
1247	8.017	46.81	A	0.9691
1229	8.139	541.2	A	0.9691
1222	8.182	32.65	A	0.9691
1202	8.316	5.16	A	0.9691
1197	8.353	46.46	A	0.9691
1195	8.371	7.723	A	0.9691
1188	8.417	19.48	A	0.9691
1184	8.444	12.07	A	0.9691
1182	8.457	6.472	A	0.9691
1173	8.523	429.2	A	0.9691
1160	8.617	10.96	A	0.9691
1157	8.643	28.93	A	0.9691
1155	8.658	17.48	A	0.9691
1152	8.677	27.59	A	0.9691
1138	8.791	50.81	A	0.9691
1121	8.924	5.749	A	0.9691
1112	8.993	0.568	A	0.9691
1103	9.065	1.772	A	0.9691
1089	9.179	1.586	A	0.9691
1068	9.362	0.5078	A	0.9794
1036	9.654	1.236	A	0.9794
1029	9.716	50.58	A	0.9794
1023	9.774	2.798	A	0.9794
994.5	10.06	13.71	A	0.9794
991.9	10.08	2.363	A	0.9794
988.6	10.12	0.0987	A	0.9794
984.1	10.16	1.558	A	0.9794
974.3	10.26	21.01	A	0.9794
968.4	10.33	0.0354	A	0.9794
966.6	10.35	0.1551	A	0.9794
964.8	10.36	0.0561	A	0.9794
963.7	10.38	27.58	A	0.9794
962.5	10.39	0.3026	A	0.9794
960.2	10.41	4.178	A	0.9794
959.4	10.42	5.131	A	0.9794
948.1	10.55	7.164	A	0.9794
905.9	11.04	63.79	A	0.9794
903.5	11.07	14.92	A	0.9794
902.1	11.09	72.89	A	0.9794
897.6	11.14	12.27	A	0.9794
895	11.17	0.8791	A	0.9794
890	11.24	6.651	A	0.9794
883.7	11.32	0.3496	A	0.9794
876.7	11.41	0.1014	A	0.9794
866.1	11.55	13.14	A	0.9794
856	11.68	0.0173	A	0.9794
852.9	11.72	2.767	A	0.9794
834.6	11.98	7.098	A	0.9794
832.5	12.01	2.341	A	0.9794
829.2	12.06	1.549	A	0.9794
823.6	12.14	0.0498	A	0.9794
822.6	12.16	3.296	A	0.9794
818.9	12.21	3.866	A	0.9794
814.1	12.28	0.0711	A	0.9794
803.5	12.44	0.133	A	0.9794
796.3	12.56	11.1	A	0.9794
793.3	12.61	0.235	A	0.9794
789.2	12.67	31.57	A	0.9794
751.2	13.31	7.476	A	0.9794
747.1	13.39	0.9648	A	0.9794
746	13.41	0.0006	A	0.9794
743.2	13.46	0.0025	A	0.9794
740.2	13.51	0.0232	A	0.9794
739.2	13.53	0	A	0.9794
739.1	13.53	0.0852	A	0.9794
734.5	13.61	0.0003	A	0.9794
725.2	13.79	0.0131	A	0.9794
709.8	14.09	9.18	A	0.9794
709.6	14.09	0.083	A	0.9794
686.7	14.56	0.477	A	0.9794
683.1	14.64	0.0237	A	0.9794
656.5	15.23	6.127	A	0.9794
647.3	15.45	0.0377	A	0.9794
645.6	15.49	1.169	A	0.9794
644.7	15.51	0.7434	A	0.9794
643.2	15.55	0.1648	A	0.9794
635	15.75	3.397	A	0.9794
630.1	15.87	0.6252	A	0.9794
624.8	16.01	6.353	A	0.9794
620.9	16.11	0.0261	A	0.9794
617.1	16.21	0.1708	A	0.9794
606	16.5	0.2225	A	0.9794
602.8	16.59	0.0033	A	0.9794
602	16.61	1.919	A	0.9794
597.9	16.73	0.1119	A	0.9794
593	16.86	0.0228	A	0.9794
592.7	16.87	3.763	A	0.9794
589.7	16.96	0	A	0.9794
586.4	17.05	0.0167	A	0.9794
578.4	17.29	10.15	A	0.9794
574.8	17.4	1.024	A	0.9794
566.1	17.67	9.651	A	0.9794
564.4	17.72	0.4835	A	0.9794
562.1	17.79	3.178	A	0.9794
559.3	17.88	3.854	A	0.9794
550.2	18.18	9.483	A	0.9794
544.6	18.36	0.8474	A	0.9794
532.8	18.77	0.8113	A	0.9794
532.5	18.78	0.0739	A	0.9794
524.6	19.06	9.399	A	0.9794
507.8	19.69	1.076	A	0.9794
499.8	20.01	5.596	A	0.9794
494.6	20.22	0.7114	A	0.9794
489.7	20.42	0.2738	A	0.9794
484	20.66	0.1901	A	0.9794
471.3	21.22	0.3416	A	0.9794
462.7	21.61	0.1209	A	0.9794
451.8	22.13	0.0174	A	0.9794
441	22.68	0.0078	A	0.9794
424.9	23.53	0.0951	A	0.9794
398.4	25.1	0.1434	A	0.9794
392.5	25.48	0.0072	A	0.9794
388.9	25.71	2.111	A	0.9794
385.9	25.91	0.0092	A	0.9794
381.2	26.24	0.0047	A	0.9794
371.5	26.92	1.054	A	0.9794
370	27.03	0.0157	A	0.9794
363.5	27.51	0.0838	A	0.9794
363.3	27.52	0.088	A	0.9794
355	28.17	0.0099	A	0.9794
349.9	28.58	4.222	A	0.9794
348.1	28.72	0.052	A	0.9794
328.6	30.43	0.4491	A	0.9794
319.4	31.31	0.1636	A	0.9794
295	33.9	0.6172	A	0.9794
294	34.01	0.0016	A	0.9794
281	35.59	0.0034	A	0.9794
275.1	36.35	0.697	A	0.9794
270.6	36.96	5.042	A	0.9794
260.6	38.37	3.581	A	0.9794
257.9	38.77	1.216	A	0.9794
248.5	40.24	9.274	A	0.9794
233.6	42.8	0.0101	A	0.9794
232.5	43.01	1.72	A	0.9794
227.7	43.93	2.334	A	0.9794
216	46.31	0.0215	A	0.9794
212.4	47.08	0.0236	A	0.9794
182.3	54.86	0.68	A	0.9794
169.4	59.02	3.106	A	0.9794
159.8	62.57	0.0057	A	0.9794
144	69.45	0.001	A	0.9794
133.9	74.67	0.0046	A	0.9794
129	77.5	0.0012	A	0.9794
104.6	95.65	0.0085	A	0.9794
94.64	105.7	0.2386	A	0.9794
70.17	142.5	0.2569	A	0.9794
61.21	163.4	1.212	A	0.9794
50.54	197.9	1.348	A	0.9794
45.03	222.1	0.7251	A	0.9794
42.06	237.8	0.3049	A	0.9794
38.92	256.9	0.0003	A	0.9794
11.76	850.5	0.6401	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