NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3131	3.194	20.17	A	0.9597
3119	3.206	22.17	A	0.9597
3109	3.216	12.12	A	0.9597
3103	3.222	72.11	A	0.9597
3103	3.223	55.29	A	0.9597
3099	3.227	22.47	A	0.9597
3099	3.227	226.7	A	0.9597
3097	3.229	35.85	A	0.9597
3096	3.23	70.03	A	0.9597
3090	3.236	8.154	A	0.9597
3088	3.238	3.176	A	0.9597
3086	3.241	2.584	A	0.9597
3083	3.244	2.056	A	0.9597
3081	3.245	1.061	A	0.9597
3081	3.246	11.63	A	0.9597
3079	3.248	1.164	A	0.9597
3077	3.25	20.1	A	0.9597
3075	3.252	0.9421	A	0.9597
3067	3.26	4.052	A	0.9597
3062	3.266	63.24	A	0.9597
3058	3.271	92.72	A	0.9597
3049	3.28	49.63	A	0.9597
3046	3.282	62.08	A	0.9597
3046	3.283	74.63	A	0.9597
3046	3.284	1.188	A	0.9597
3044	3.286	37.99	A	0.9597
3043	3.286	163.5	A	0.9597
3041	3.289	26.36	A	0.9597
1610	6.213	31.06	A	0.9691
1606	6.225	6.53	A	0.9691
1599	6.254	77.18	A	0.9691
1597	6.263	59.92	A	0.9691
1591	6.284	119.2	A	0.9691
1589	6.294	2.214	A	0.9691
1584	6.314	19.54	A	0.9691
1580	6.329	45.74	A	0.9691
1577	6.341	2004	A	0.9691
1575	6.349	128.9	A	0.9691
1574	6.355	757.7	A	0.9691
1570	6.371	1833	A	0.9691
1563	6.399	1322	A	0.9691
1554	6.435	24.93	A	0.9691
1538	6.503	81.9	A	0.9691
1531	6.533	1.382	A	0.9691
1530	6.538	305.5	A	0.9691
1524	6.563	16.89	A	0.9691
1498	6.677	42.55	A	0.9691
1497	6.679	66.09	A	0.9691
1494	6.692	21.33	A	0.9691
1484	6.736	428.5	A	0.9691
1482	6.747	264.3	A	0.9691
1479	6.761	47.79	A	0.9691
1475	6.782	67.89	A	0.9691
1471	6.797	156.9	A	0.9691
1465	6.826	482.4	A	0.9691
1461	6.847	216.7	A	0.9691
1450	6.896	59.48	A	0.9691
1446	6.914	52.47	A	0.9691
1442	6.935	376.8	A	0.9691
1435	6.97	3.216	A	0.9691
1422	7.03	47.4	A	0.9691
1403	7.128	307.5	A	0.9691
1400	7.142	3.721	A	0.9691
1391	7.187	121.3	A	0.9691
1384	7.227	36.05	A	0.9691
1378	7.259	192.5	A	0.9691
1368	7.31	323.7	A	0.9691
1360	7.352	35.65	A	0.9691
1357	7.372	45.02	A	0.9691
1352	7.397	25.38	A	0.9691
1348	7.42	28.97	A	0.9691
1343	7.443	34.07	A	0.9691
1339	7.466	530.7	A	0.9691
1333	7.5	235.6	A	0.9691
1332	7.509	15.2	A	0.9691
1328	7.532	28.36	A	0.9691
1317	7.594	126.1	A	0.9691
1313	7.618	215.5	A	0.9691
1312	7.623	4.168	A	0.9691
1308	7.645	122.9	A	0.9691
1305	7.665	246.1	A	0.9691
1299	7.7	59.55	A	0.9691
1293	7.732	39.81	A	0.9691
1288	7.762	32.21	A	0.9691
1282	7.803	5.213	A	0.9691
1269	7.882	402.1	A	0.9691
1263	7.92	46.81	A	0.9691
1257	7.954	1420	A	0.9691
1256	7.959	13.19	A	0.9691
1252	7.984	899.4	A	0.9691
1245	8.032	544	A	0.9691
1243	8.045	97.81	A	0.9691
1232	8.117	13.42	A	0.9691
1231	8.126	832.4	A	0.9691
1225	8.16	222.1	A	0.9691
1220	8.199	2703	A	0.9691
1210	8.267	882.4	A	0.9691
1203	8.312	37.69	A	0.9691
1197	8.357	194.5	A	0.9691
1192	8.392	149	A	0.9691
1186	8.435	147.3	A	0.9691
1169	8.555	1.97	A	0.9691
1163	8.598	24.78	A	0.9691
1156	8.648	0.1914	A	0.9691
1152	8.68	1.518	A	0.9691
1148	8.712	8.794	A	0.9691
1141	8.762	7.615	A	0.9691
1122	8.91	244.3	A	0.9691
1116	8.96	110.5	A	0.9691
1109	9.016	151.5	A	0.9691
1107	9.035	110.6	A	0.9691
1104	9.059	7.678	A	0.9691
1099	9.099	4.44	A	0.9691
1094	9.143	15.67	A	0.9691
1087	9.198	13.12	A	0.9691
1084	9.222	18.16	A	0.9794
1075	9.303	14.02	A	0.9794
1069	9.356	7.033	A	0.9794
1065	9.392	27.73	A	0.9794
1058	9.452	172.2	A	0.9794
1037	9.639	7.167	A	0.9794
1022	9.783	13.11	A	0.9794
998.9	10.01	1.88	A	0.9794
997.8	10.02	125.7	A	0.9794
989.6	10.11	0.5777	A	0.9794
987.7	10.12	5.43	A	0.9794
940.6	10.63	0.033	A	0.9794
938.6	10.65	1.065	A	0.9794
931.5	10.73	0.0398	A	0.9794
921.9	10.85	0.7446	A	0.9794
921.3	10.85	0.6571	A	0.9794
912.9	10.95	0.5646	A	0.9794
911.8	10.97	1.266	A	0.9794
907.4	11.02	1.692	A	0.9794
895.8	11.16	0.1811	A	0.9794
895.4	11.17	0.5046	A	0.9794
881.1	11.35	2.944	A	0.9794
879.5	11.37	7.604	A	0.9794
865.9	11.55	1.158	A	0.9794
857.5	11.66	1.208	A	0.9794
854.3	11.7	3.071	A	0.9794
849.8	11.77	4.536	A	0.9794
848.8	11.78	154.8	A	0.9794
841.8	11.88	2.873	A	0.9794
838.7	11.92	17.16	A	0.9794
837.6	11.94	9.203	A	0.9794
832	12.02	3.028	A	0.9794
830.3	12.04	56.07	A	0.9794
825.1	12.12	21.15	A	0.9794
823	12.15	0.8625	A	0.9794
821.9	12.17	15.95	A	0.9794
805.7	12.41	2.641	A	0.9794
801.3	12.48	3.554	A	0.9794
797.3	12.54	2.226	A	0.9794
792.5	12.62	31.06	A	0.9794
785.1	12.74	3.336	A	0.9794
784.7	12.74	6.666	A	0.9794
778.7	12.84	0.5343	A	0.9794
771.4	12.96	55.01	A	0.9794
767	13.04	36.7	A	0.9794
753	13.28	2.43	A	0.9794
751.5	13.31	28.59	A	0.9794
749.2	13.35	46.28	A	0.9794
747	13.39	1.498	A	0.9794
738.2	13.55	38.37	A	0.9794
737	13.57	30.17	A	0.9794
734.3	13.62	26.5	A	0.9794
732	13.66	2.328	A	0.9794
727.5	13.75	3.925	A	0.9794
726.5	13.76	5.124	A	0.9794
723.9	13.81	3.333	A	0.9794
720.9	13.87	2.199	A	0.9794
719.5	13.9	4.078	A	0.9794
701.8	14.25	0.4158	A	0.9794
701.2	14.26	11.61	A	0.9794
692.1	14.45	2.365	A	0.9794
690.4	14.49	0.6672	A	0.9794
685.7	14.58	1.823	A	0.9794
680.3	14.7	1.064	A	0.9794
669.6	14.93	2.669	A	0.9794
653.3	15.31	3.412	A	0.9794
648.6	15.42	0.9925	A	0.9794
644.5	15.52	4.662	A	0.9794
635.5	15.74	5.208	A	0.9794
627.3	15.94	1.779	A	0.9794
624.7	16.01	16.55	A	0.9794
621.4	16.09	6.64	A	0.9794
615.5	16.25	24.23	A	0.9794
611.8	16.34	2.493	A	0.9794
607.2	16.47	7.276	A	0.9794
603.4	16.57	0.7111	A	0.9794
595.4	16.8	0.0735	A	0.9794
588.4	17	1.116	A	0.9794
584.9	17.1	0.3001	A	0.9794
578.1	17.3	0.5878	A	0.9794
568.9	17.58	20.36	A	0.9794
554.2	18.04	1.337	A	0.9794
549.7	18.19	0.7021	A	0.9794
549.1	18.21	0.8019	A	0.9794
536	18.66	0.8949	A	0.9794
530.5	18.85	4.897	A	0.9794
527.5	18.96	0.5547	A	0.9794
521.5	19.18	0.361	A	0.9794
515.2	19.41	6.185	A	0.9794
503.3	19.87	22.43	A	0.9794
488.8	20.46	0.2074	A	0.9794
485.9	20.58	13.35	A	0.9794
474.3	21.08	2.505	A	0.9794
473	21.14	7.657	A	0.9794
471	21.23	74.22	A	0.9794
467	21.41	1.964	A	0.9794
463.6	21.57	5.953	A	0.9794
459.9	21.74	32	A	0.9794
443	22.57	3.61	A	0.9794
441.6	22.65	14.27	A	0.9794
437.7	22.85	44.85	A	0.9794
419.3	23.85	0.443	A	0.9794
415.8	24.05	0.9417	A	0.9794
407.6	24.53	42.61	A	0.9794
398.4	25.1	6.891	A	0.9794
369	27.1	0.1663	A	0.9794
363.5	27.51	2.616	A	0.9794
342.1	29.23	0.3025	A	0.9794
331.9	30.13	4.45	A	0.9794
329.6	30.34	0.2825	A	0.9794
317.8	31.47	2.485	A	0.9794
310.4	32.22	1.416	A	0.9794
306.4	32.63	34.41	A	0.9794
305.1	32.78	20.44	A	0.9794
301.9	33.13	5.129	A	0.9794
301	33.22	1.283	A	0.9794
294.8	33.92	0.1024	A	0.9794
288.3	34.68	13.17	A	0.9794
267.3	37.41	0.2072	A	0.9794
252.8	39.56	3.884	A	0.9794
226.3	44.19	0.0935	A	0.9794
212.6	47.03	0.7518	A	0.9794
198.2	50.45	0.0967	A	0.9794
181.3	55.16	0.1174	A	0.9794
175.6	56.94	0.2882	A	0.9794
154.5	64.73	0.4245	A	0.9794
140.9	70.98	0.5654	A	0.9794
127.3	78.58	0.1123	A	0.9794
121.9	82.04	0.5136	A	0.9794
114	87.7	0.1198	A	0.9794
113.6	88.07	0.2656	A	0.9794
109.7	91.16	0.6725	A	0.9794
107.1	93.39	0.3414	A	0.9794
90.71	110.2	0.1479	A	0.9794
72.02	138.9	0.2151	A	0.9794
66.16	151.2	0.0368	A	0.9794
49.09	203.7	0.2101	A	0.9794
44.03	227.1	0.2238	A	0.9794
26	384.7	0.025	A	0.9794
19.81	504.7	0.026	A	0.9794
16.8	595.3	0.0364	A	0.9794
10.05	994.6	0.0075	A	0.9794
6.469	1546	0.0004	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