NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3148	3.177	15.86	A	0.9597
3146	3.179	9.994	A	0.9597
3145	3.18	40.49	A	0.9597
3127	3.198	92.84	A	0.9597
3126	3.199	91.18	A	0.9597
3123	3.202	31.52	A	0.9597
3120	3.205	48.95	A	0.9597
3119	3.207	207.1	A	0.9597
3118	3.207	30.62	A	0.9597
3109	3.217	1.122	A	0.9597
3106	3.22	38.71	A	0.9597
3105	3.22	4.754	A	0.9597
3105	3.221	1.518	A	0.9597
3101	3.225	26.71	A	0.9597
3100	3.226	12.92	A	0.9597
3099	3.226	9.976	A	0.9597
3098	3.228	2.732	A	0.9597
3097	3.229	13.98	A	0.9597
3095	3.231	10.3	A	0.9597
3093	3.233	18.68	A	0.9597
3085	3.241	32.16	A	0.9597
3085	3.242	13.86	A	0.9597
3083	3.244	63.37	A	0.9597
3082	3.245	29.59	A	0.9597
3080	3.247	19.58	A	0.9597
3078	3.249	32.21	A	0.9597
3073	3.254	0.0795	A	0.9597
3073	3.254	7.605	A	0.9597
3072	3.256	13.36	A	0.9597
3070	3.257	1.178	A	0.9597
1612	6.203	7.622	A	0.9691
1611	6.209	35.68	A	0.9691
1610	6.212	62.48	A	0.9691
1602	6.242	0.1679	A	0.9691
1595	6.27	693.8	A	0.9691
1589	6.292	32.79	A	0.9691
1588	6.299	305.8	A	0.9691
1585	6.307	57.48	A	0.9691
1578	6.337	1182	A	0.9691
1576	6.345	874.9	A	0.9691
1573	6.359	2022	A	0.9691
1570	6.369	59.67	A	0.9691
1565	6.39	430	A	0.9691
1564	6.395	172.6	A	0.9691
1551	6.448	512.2	A	0.9691
1542	6.485	204.2	A	0.9691
1540	6.494	92.91	A	0.9691
1525	6.559	368	A	0.9691
1512	6.612	447.9	A	0.9691
1503	6.651	95.29	A	0.9691
1495	6.687	761.3	A	0.9691
1490	6.71	2.26	A	0.9691
1490	6.71	5.502	A	0.9691
1485	6.736	84.99	A	0.9691
1480	6.756	499.8	A	0.9691
1477	6.771	1055	A	0.9691
1472	6.793	9.368	A	0.9691
1467	6.815	3004	A	0.9691
1457	6.862	353.2	A	0.9691
1454	6.877	304.3	A	0.9691
1449	6.903	92.44	A	0.9691
1443	6.929	35.4	A	0.9691
1436	6.964	68.95	A	0.9691
1425	7.016	235.9	A	0.9691
1423	7.026	1.356	A	0.9691
1407	7.11	20.52	A	0.9691
1401	7.136	16.94	A	0.9691
1398	7.154	59.5	A	0.9691
1376	7.269	205.1	A	0.9691
1369	7.307	3.253	A	0.9691
1356	7.372	23.54	A	0.9691
1352	7.396	42.04	A	0.9691
1349	7.411	51.07	A	0.9691
1347	7.426	36.37	A	0.9691
1340	7.463	46.86	A	0.9691
1336	7.484	42.34	A	0.9691
1334	7.494	425.2	A	0.9691
1328	7.532	350.3	A	0.9691
1326	7.543	17.89	A	0.9691
1326	7.543	115	A	0.9691
1319	7.584	6.947	A	0.9691
1315	7.606	201	A	0.9691
1310	7.633	11.69	A	0.9691
1307	7.651	202.9	A	0.9691
1303	7.677	135.5	A	0.9691
1295	7.721	295.4	A	0.9691
1287	7.768	47.14	A	0.9691
1281	7.804	69.84	A	0.9691
1276	7.837	10.59	A	0.9691
1271	7.87	13.84	A	0.9691
1262	7.922	95.88	A	0.9691
1257	7.953	211.3	A	0.9691
1255	7.968	927.9	A	0.9691
1251	7.993	352.2	A	0.9691
1244	8.038	205.9	A	0.9691
1240	8.064	273.1	A	0.9691
1238	8.079	210.8	A	0.9691
1224	8.171	2994	A	0.9691
1220	8.195	2296	A	0.9691
1212	8.253	589.1	A	0.9691
1207	8.285	1794	A	0.9691
1197	8.352	178.3	A	0.9691
1194	8.374	681.3	A	0.9691
1188	8.419	2349	A	0.9691
1175	8.509	34.06	A	0.9691
1174	8.517	3.163	A	0.9691
1172	8.531	680.8	A	0.9691
1160	8.618	139	A	0.9691
1149	8.701	28.97	A	0.9691
1147	8.719	21.73	A	0.9691
1122	8.914	2.516	A	0.9691
1120	8.929	119.5	A	0.9691
1117	8.952	153	A	0.9691
1109	9.017	626	A	0.9691
1106	9.04	355.2	A	0.9691
1104	9.058	131.1	A	0.9691
1094	9.145	13.02	A	0.9691
1086	9.21	0.9118	A	0.9794
1079	9.269	13.64	A	0.9794
1075	9.303	122.4	A	0.9794
1070	9.344	13.56	A	0.9794
1067	9.373	1.354	A	0.9794
1062	9.419	31.89	A	0.9794
1047	9.554	165.9	A	0.9794
1030	9.708	30.22	A	0.9794
1003	9.973	11.77	A	0.9794
1001	9.989	153.3	A	0.9794
996.6	10.03	6.32	A	0.9794
990.7	10.09	29.14	A	0.9794
990.1	10.1	213.2	A	0.9794
976	10.25	0.0496	A	0.9794
972.8	10.28	0.0129	A	0.9794
972	10.29	0.0768	A	0.9794
962.3	10.39	0.1401	A	0.9794
954.6	10.48	0.3874	A	0.9794
953.6	10.49	0.1141	A	0.9794
950.7	10.52	0.2447	A	0.9794
935.4	10.69	0.1708	A	0.9794
927.2	10.79	0.4832	A	0.9794
926.2	10.8	2.529	A	0.9794
921.3	10.85	804.4	A	0.9794
913.8	10.94	0.5636	A	0.9794
895.2	11.17	4.522	A	0.9794
892.9	11.2	91.34	A	0.9794
887.7	11.27	1.29	A	0.9794
881.3	11.35	0.6558	A	0.9794
879.4	11.37	0.0433	A	0.9794
858.8	11.64	3.929	A	0.9794
858.1	11.65	5.935	A	0.9794
853.4	11.72	5.07	A	0.9794
851.5	11.74	0.6299	A	0.9794
846.9	11.81	12.06	A	0.9794
845.6	11.83	6.861	A	0.9794
844.7	11.84	77.13	A	0.9794
831.6	12.02	6.634	A	0.9794
820	12.2	35.34	A	0.9794
814.8	12.27	1.27	A	0.9794
808.8	12.36	47.64	A	0.9794
806.5	12.4	6.122	A	0.9794
800.1	12.5	1.395	A	0.9794
792.4	12.62	23.63	A	0.9794
786	12.72	38.33	A	0.9794
784.6	12.75	29.08	A	0.9794
783.3	12.77	31.68	A	0.9794
767.8	13.02	474.5	A	0.9794
763.7	13.09	37.77	A	0.9794
760.8	13.14	7.483	A	0.9794
755	13.24	28.47	A	0.9794
754.8	13.25	95.22	A	0.9794
747.5	13.38	32.36	A	0.9794
746.8	13.39	78.22	A	0.9794
745.5	13.41	4.997	A	0.9794
743.3	13.45	1.875	A	0.9794
731.9	13.66	1.29	A	0.9794
726.4	13.77	2.954	A	0.9794
718.5	13.92	20.42	A	0.9794
714.8	13.99	51.03	A	0.9794
711.6	14.05	4.371	A	0.9794
706.8	14.15	123.6	A	0.9794
706.4	14.16	10.85	A	0.9794
699.1	14.3	3.818	A	0.9794
694.9	14.39	9.209	A	0.9794
687.7	14.54	0.5514	A	0.9794
678.6	14.74	2.007	A	0.9794
666.5	15	16.76	A	0.9794
663.3	15.08	5.498	A	0.9794
655.9	15.25	24.45	A	0.9794
650.1	15.38	556.9	A	0.9794
635	15.75	40.68	A	0.9794
628.6	15.91	3.745	A	0.9794
625	16	4.81	A	0.9794
619.2	16.15	1.369	A	0.9794
616.3	16.23	9.889	A	0.9794
611.7	16.35	0.5603	A	0.9794
608.6	16.43	1.157	A	0.9794
607.6	16.46	2.211	A	0.9794
604.8	16.54	0.5919	A	0.9794
596.8	16.76	4.427	A	0.9794
581.8	17.19	0.3326	A	0.9794
579.7	17.25	1.479	A	0.9794
561.4	17.81	8.55	A	0.9794
551.8	18.12	0.4311	A	0.9794
546.7	18.29	14.55	A	0.9794
541.7	18.46	1.308	A	0.9794
538.9	18.56	1.958	A	0.9794
520.8	19.2	29.41	A	0.9794
516	19.38	0.9591	A	0.9794
503.4	19.86	64.69	A	0.9794
503	19.88	6.011	A	0.9794
485.6	20.59	0.2831	A	0.9794
480.7	20.8	1.792	A	0.9794
478.3	20.91	0.7516	A	0.9794
467.5	21.39	25.12	A	0.9794
466	21.46	4.864	A	0.9794
461.5	21.67	2.817	A	0.9794
453.7	22.04	1.042	A	0.9794
451.8	22.13	5.273	A	0.9794
442.9	22.58	81.02	A	0.9794
435.3	22.98	2.168	A	0.9794
426.4	23.45	1.098	A	0.9794
417.3	23.96	6.224	A	0.9794
414.8	24.11	0.7977	A	0.9794
413.4	24.19	8.453	A	0.9794
408	24.51	18.93	A	0.9794
398.5	25.09	18.02	A	0.9794
396.2	25.24	1.53	A	0.9794
388.7	25.73	15.32	A	0.9794
359.3	27.83	4.352	A	0.9794
349.7	28.59	15.4	A	0.9794
334.2	29.93	0.8804	A	0.9794
323.7	30.89	0.028	A	0.9794
316.8	31.56	0.2214	A	0.9794
304.9	32.8	5.323	A	0.9794
303.6	32.94	0.7112	A	0.9794
301.8	33.14	98.21	A	0.9794
288.3	34.68	1.288	A	0.9794
271.6	36.82	41.62	A	0.9794
268.8	37.21	5.809	A	0.9794
244.4	40.91	63.47	A	0.9794
233.1	42.9	1.629	A	0.9794
213	46.94	0.9051	A	0.9794
200.8	49.81	13.01	A	0.9794
182.9	54.68	0.683	A	0.9794
179.7	55.66	6.265	A	0.9794
157.4	63.52	29.11	A	0.9794
148.5	67.36	1.903	A	0.9794
136.8	73.09	11.38	A	0.9794
135.3	73.93	44.16	A	0.9794
123.9	80.68	0.8145	A	0.9794
112.9	88.55	2.897	A	0.9794
109	91.72	0.9849	A	0.9794
98.95	101.1	0.0786	A	0.9794
97.21	102.9	3.986	A	0.9794
88.03	113.6	0.4152	A	0.9794
69.05	144.8	0.027	A	0.9794
66.69	149.9	0.0374	A	0.9794
51.42	194.5	0.6535	A	0.9794
47.26	211.6	0.2748	A	0.9794
32.71	305.7	0.0071	A	0.9794
21.86	457.4	0.1136	A	0.9794
15.26	655.5	0.0918	A	0.9794
12.96	771.5	0.0221	A	0.9794
6.58	1520	0.0357	A	0.9794
5.35	1869	0.017	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