NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3150	3.174	1.724	A	0.9597
3141	3.184	31.19	A	0.9597
3128	3.197	12.87	A	0.9597
3128	3.197	136.1	A	0.9597
3123	3.202	25	A	0.9597
3120	3.205	30.84	A	0.9597
3119	3.206	15.67	A	0.9597
3118	3.207	153.1	A	0.9597
3117	3.208	32.16	A	0.9597
3106	3.219	0.2902	A	0.9597
3105	3.221	23.53	A	0.9597
3103	3.222	7.173	A	0.9597
3103	3.223	1.427	A	0.9597
3100	3.226	6.943	A	0.9597
3099	3.227	23.54	A	0.9597
3099	3.227	4.629	A	0.9597
3097	3.229	3.236	A	0.9597
3096	3.23	16.14	A	0.9597
3094	3.233	12.53	A	0.9597
3085	3.241	30.64	A	0.9597
3083	3.244	19.46	A	0.9597
3082	3.244	56.22	A	0.9597
3079	3.248	8.903	A	0.9597
3078	3.249	8.023	A	0.9597
3077	3.25	24.54	A	0.9597
3073	3.254	1.347	A	0.9597
3072	3.255	11.66	A	0.9597
3070	3.258	0.4915	A	0.9597
1612	6.202	0.6265	A	0.9691
1612	6.204	27.33	A	0.9691
1605	6.231	40.38	A	0.9691
1597	6.263	14.92	A	0.9691
1594	6.275	192.7	A	0.9691
1586	6.304	360.6	A	0.9691
1584	6.313	138.2	A	0.9691
1584	6.314	138.5	A	0.9691
1581	6.327	114	A	0.9691
1578	6.339	37.52	A	0.9691
1576	6.347	1590	A	0.9691
1572	6.363	390.2	A	0.9691
1566	6.384	2.735	A	0.9691
1565	6.389	2005	A	0.9691
1548	6.46	55.85	A	0.9691
1546	6.468	87.31	A	0.9691
1535	6.514	5.699	A	0.9691
1530	6.536	599.2	A	0.9691
1514	6.605	392.5	A	0.9691
1500	6.667	305.4	A	0.9691
1497	6.681	836.8	A	0.9691
1494	6.694	803.2	A	0.9691
1490	6.711	400.6	A	0.9691
1486	6.728	141.7	A	0.9691
1483	6.742	361.2	A	0.9691
1475	6.779	65.29	A	0.9691
1473	6.788	295.3	A	0.9691
1467	6.816	280.2	A	0.9691
1461	6.844	56.37	A	0.9691
1454	6.877	51.6	A	0.9691
1440	6.945	38.19	A	0.9691
1435	6.971	36.71	A	0.9691
1429	6.999	70.39	A	0.9691
1425	7.017	7.608	A	0.9691
1412	7.08	22.45	A	0.9691
1403	7.125	12.74	A	0.9691
1399	7.146	22.27	A	0.9691
1386	7.214	42.89	A	0.9691
1377	7.263	114.1	A	0.9691
1369	7.307	43.07	A	0.9691
1362	7.342	31.17	A	0.9691
1354	7.385	63.29	A	0.9691
1352	7.399	42.59	A	0.9691
1348	7.416	115.4	A	0.9691
1343	7.443	0.9278	A	0.9691
1340	7.46	68.37	A	0.9691
1336	7.486	108.2	A	0.9691
1333	7.503	437.6	A	0.9691
1330	7.518	5.316	A	0.9691
1326	7.54	58.06	A	0.9691
1325	7.549	41.9	A	0.9691
1317	7.593	16.13	A	0.9691
1313	7.618	5.495	A	0.9691
1311	7.628	68.4	A	0.9691
1300	7.69	301.9	A	0.9691
1295	7.723	9.854	A	0.9691
1292	7.743	295.4	A	0.9691
1281	7.809	154.5	A	0.9691
1276	7.838	33.03	A	0.9691
1265	7.905	152.3	A	0.9691
1264	7.909	237.5	A	0.9691
1257	7.953	466.6	A	0.9691
1253	7.983	239.8	A	0.9691
1251	7.993	723.6	A	0.9691
1249	8.009	62.89	A	0.9691
1246	8.023	297.5	A	0.9691
1238	8.075	223.6	A	0.9691
1226	8.154	2628	A	0.9691
1215	8.232	2096	A	0.9691
1208	8.276	314	A	0.9691
1200	8.335	2.571	A	0.9691
1196	8.358	173.7	A	0.9691
1193	8.381	72.04	A	0.9691
1181	8.466	180.3	A	0.9691
1175	8.512	1.017	A	0.9691
1173	8.526	245.9	A	0.9691
1164	8.59	63.35	A	0.9691
1147	8.715	8.622	A	0.9691
1146	8.727	125.6	A	0.9691
1129	8.854	13.94	A	0.9691
1122	8.913	86.63	A	0.9691
1117	8.954	196.4	A	0.9691
1108	9.022	180.5	A	0.9691
1107	9.033	8.407	A	0.9691
1104	9.06	356.6	A	0.9691
1093	9.148	70.82	A	0.9691
1086	9.205	92.79	A	0.9691
1083	9.232	27.28	A	0.9794
1081	9.249	210.1	A	0.9794
1075	9.299	127.3	A	0.9794
1069	9.354	10.47	A	0.9794
1060	9.436	5.109	A	0.9794
1043	9.589	14.34	A	0.9794
1027	9.741	93.55	A	0.9794
1003	9.969	82.72	A	0.9794
1001	9.99	13.86	A	0.9794
992.7	10.07	30.12	A	0.9794
990.2	10.1	6.76	A	0.9794
977.4	10.23	0.0358	A	0.9794
972.6	10.28	0.0149	A	0.9794
965.2	10.36	0.1321	A	0.9794
957.9	10.44	0.1634	A	0.9794
956.4	10.46	0.1697	A	0.9794
954.3	10.48	0.2042	A	0.9794
951.5	10.51	0.2728	A	0.9794
942.6	10.61	88.94	A	0.9794
938.5	10.65	0.1461	A	0.9794
926.1	10.8	0.185	A	0.9794
921.3	10.85	0.084	A	0.9794
900.2	11.11	124.6	A	0.9794
895.4	11.17	0.4602	A	0.9794
889.8	11.24	0.4056	A	0.9794
887.9	11.26	1.17	A	0.9794
882.9	11.33	34.68	A	0.9794
882.4	11.33	1.313	A	0.9794
880.4	11.36	80.88	A	0.9794
859.1	11.64	11.76	A	0.9794
855.7	11.69	4.239	A	0.9794
853.4	11.72	6.37	A	0.9794
852.8	11.73	4.623	A	0.9794
850.9	11.75	8.522	A	0.9794
826.8	12.1	5.439	A	0.9794
818.5	12.22	2.027	A	0.9794
815.5	12.26	0.1521	A	0.9794
809.7	12.35	30.44	A	0.9794
809.4	12.35	20.62	A	0.9794
805.7	12.41	6.458	A	0.9794
798.4	12.53	19.52	A	0.9794
796	12.56	30.02	A	0.9794
793	12.61	22.4	A	0.9794
785.3	12.73	57.17	A	0.9794
780.8	12.81	8.617	A	0.9794
771.2	12.97	203.9	A	0.9794
760.3	13.15	9.596	A	0.9794
758.1	13.19	70.48	A	0.9794
755.1	13.24	82.47	A	0.9794
750.4	13.33	1.232	A	0.9794
745.5	13.41	0.5597	A	0.9794
744.8	13.43	10.57	A	0.9794
737.2	13.57	3.341	A	0.9794
729.4	13.71	4.915	A	0.9794
726.1	13.77	9.559	A	0.9794
718.1	13.93	4.892	A	0.9794
717.1	13.94	6.787	A	0.9794
716	13.97	151.3	A	0.9794
712.3	14.04	1.615	A	0.9794
706.8	14.15	1.44	A	0.9794
698.8	14.31	0.1499	A	0.9794
696.6	14.35	9.88	A	0.9794
689.9	14.49	1.403	A	0.9794
669.6	14.93	165.1	A	0.9794
668.5	14.96	2.792	A	0.9794
662	15.1	69.71	A	0.9794
651.9	15.34	26.73	A	0.9794
645	15.5	19.49	A	0.9794
637.5	15.69	0.759	A	0.9794
627	15.95	66.82	A	0.9794
621.9	16.08	18.95	A	0.9794
616.5	16.22	16.75	A	0.9794
614.8	16.27	20.55	A	0.9794
611.3	16.36	1.703	A	0.9794
609.8	16.4	1.115	A	0.9794
606.1	16.5	1.458	A	0.9794
599.4	16.68	4.998	A	0.9794
594.8	16.81	0.5111	A	0.9794
586.1	17.06	0.6677	A	0.9794
569.6	17.56	0.6407	A	0.9794
567.8	17.61	4.321	A	0.9794
566.8	17.64	1.884	A	0.9794
550.8	18.16	1.54	A	0.9794
541.6	18.46	0.067	A	0.9794
538.3	18.58	0.4489	A	0.9794
535.1	18.69	40.77	A	0.9794
514.7	19.43	4.676	A	0.9794
513.9	19.46	22.76	A	0.9794
508.4	19.67	0.4291	A	0.9794
503.7	19.85	1.656	A	0.9794
496.2	20.15	1.643	A	0.9794
494.8	20.21	7.352	A	0.9794
480.4	20.82	0.6327	A	0.9794
477.2	20.96	6.939	A	0.9794
469.8	21.29	3.229	A	0.9794
458.6	21.81	1.771	A	0.9794
456.1	21.93	1.418	A	0.9794
446.9	22.38	2.829	A	0.9794
437.3	22.87	2.206	A	0.9794
427	23.42	0.3316	A	0.9794
424	23.58	11.77	A	0.9794
415.9	24.05	8.561	A	0.9794
413.4	24.19	1.775	A	0.9794
402.3	24.86	3.881	A	0.9794
396.8	25.2	7.362	A	0.9794
383.1	26.1	3.835	A	0.9794
378.6	26.41	0.2186	A	0.9794
377.5	26.49	4.838	A	0.9794
345.3	28.96	13.81	A	0.9794
331.4	30.18	3.264	A	0.9794
326.9	30.59	0.6849	A	0.9794
323.2	30.94	0.4079	A	0.9794
319.9	31.26	1.473	A	0.9794
304.4	32.85	11.74	A	0.9794
294.4	33.96	1.609	A	0.9794
289.3	34.56	5.55	A	0.9794
277.8	35.99	0.8326	A	0.9794
267.7	37.35	30.71	A	0.9794
265.5	37.66	0.1234	A	0.9794
238	42.01	88.86	A	0.9794
230.9	43.3	2.904	A	0.9794
199.6	50.09	4.575	A	0.9794
195.3	51.19	2.032	A	0.9794
189.6	52.73	7.148	A	0.9794
166.6	60.03	1.857	A	0.9794
148.6	67.28	7.323	A	0.9794
147.4	67.84	14.61	A	0.9794
131.7	75.93	1.754	A	0.9794
123.7	80.82	2.385	A	0.9794
122.9	81.38	1.137	A	0.9794
121.6	82.25	1.967	A	0.9794
112.9	88.61	0.9582	A	0.9794
111.5	89.72	0.2614	A	0.9794
81.49	122.7	0.2829	A	0.9794
70.88	141.1	0.0731	A	0.9794
69.73	143.4	0.0428	A	0.9794
51.11	195.7	0.6963	A	0.9794
43.53	229.7	0.1242	A	0.9794
33.42	299.3	0.1739	A	0.9794
20.76	481.8	0.0312	A	0.9794
14.99	667.1	0.172	A	0.9794
9.845	1016	0.0099	A	0.9794
8.847	1130	0.0447	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