NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3129	3.196	12.27	A	0.9595
3127	3.198	14.24	A	0.9595
3125	3.2	56.07	A	0.9595
3124	3.201	35.29	A	0.9595
3107	3.218	98.78	A	0.9595
3106	3.219	61.44	A	0.9595
3104	3.222	78.33	A	0.9595
3099	3.227	173.8	A	0.9595
3096	3.23	8.791	A	0.9595
3094	3.232	16.09	A	0.9595
3094	3.232	34.31	A	0.9595
3092	3.234	18.77	A	0.9595
3088	3.238	4.144	A	0.9595
3086	3.24	22.91	A	0.9595
3086	3.241	18.75	A	0.9595
3085	3.242	4.558	A	0.9595
3083	3.244	2.391	A	0.9595
3081	3.246	6.182	A	0.9595
3079	3.248	10.66	A	0.9595
3065	3.263	9.919	A	0.9595
3063	3.264	80.97	A	0.9595
3062	3.265	145.2	A	0.9595
3059	3.269	64.27	A	0.9595
3049	3.279	35.04	A	0.9595
3045	3.284	6.994	A	0.9595
3044	3.285	23.79	A	0.9595
3044	3.285	106.1	A	0.9595
3042	3.287	12.54	A	0.9595
3042	3.287	16.12	A	0.9595
3042	3.287	154.2	A	0.9595
1586	6.305	1.79	A	0.9523
1582	6.323	15.93	A	0.9523
1578	6.336	38.77	A	0.9523
1576	6.347	2.301	A	0.9523
1573	6.358	1.236	A	0.9523
1566	6.388	154.9	A	0.9523
1564	6.393	545.3	A	0.9523
1557	6.421	176	A	0.9523
1554	6.434	177.6	A	0.9523
1550	6.451	437.1	A	0.9523
1547	6.464	272.4	A	0.9523
1542	6.483	855.9	A	0.9523
1537	6.508	3526	A	0.9523
1536	6.511	1123	A	0.9523
1531	6.531	546.9	A	0.9523
1527	6.547	300.8	A	0.9523
1513	6.609	59.54	A	0.9523
1501	6.664	112.8	A	0.9523
1489	6.717	66.92	A	0.9523
1482	6.747	21.28	A	0.9523
1480	6.755	138	A	0.9523
1477	6.772	240	A	0.9523
1475	6.779	46.09	A	0.9523
1468	6.81	81.99	A	0.9523
1465	6.827	122.7	A	0.9523
1461	6.843	29.97	A	0.9523
1455	6.872	1.344	A	0.9523
1447	6.912	56.25	A	0.9523
1444	6.927	120.6	A	0.9523
1436	6.964	116.7	A	0.9523
1429	6.999	8.347	A	0.9523
1428	7.005	418.3	A	0.9523
1422	7.032	199.1	A	0.9523
1417	7.057	8.22	A	0.9523
1399	7.151	306.6	A	0.9523
1388	7.204	64.12	A	0.9523
1377	7.26	130.8	A	0.9523
1372	7.29	52.77	A	0.9523
1365	7.324	36.72	A	0.9523
1357	7.367	199.8	A	0.9523
1338	7.473	17.61	A	0.9523
1335	7.492	127.1	A	0.9523
1330	7.521	6.149	A	0.9523
1325	7.546	15.6	A	0.9523
1324	7.555	169.9	A	0.9523
1319	7.582	1362	A	0.9523
1316	7.599	217.8	A	0.9523
1314	7.609	481	A	0.9523
1308	7.644	0.2895	A	0.9523
1307	7.654	30.34	A	0.9523
1300	7.691	85.16	A	0.9523
1296	7.715	396.4	A	0.9523
1292	7.742	26.04	A	0.9523
1290	7.753	100	A	0.9523
1286	7.777	1201	A	0.9523
1284	7.79	448.1	A	0.9523
1279	7.817	5.928	A	0.9523
1277	7.829	71.51	A	0.9523
1268	7.885	110.3	A	0.9523
1263	7.92	500	A	0.9523
1256	7.965	457.7	A	0.9523
1254	7.978	27.77	A	0.9523
1243	8.044	47.57	A	0.9523
1241	8.056	1065	A	0.9523
1235	8.096	666.9	A	0.9523
1230	8.131	901.1	A	0.9523
1222	8.186	75.32	A	0.9523
1218	8.21	1101	A	0.9523
1214	8.234	552.4	A	0.9523
1206	8.294	320	A	0.9523
1199	8.339	23.03	A	0.9523
1196	8.361	216.5	A	0.9523
1196	8.364	40.95	A	0.9523
1189	8.412	82.51	A	0.9523
1180	8.478	74.17	A	0.9523
1175	8.508	32.06	A	0.9523
1171	8.537	66.19	A	0.9523
1142	8.754	2.371	A	0.9523
1138	8.786	46.31	A	0.9523
1133	8.826	17.25	A	0.9523
1124	8.897	2.353	A	0.9523
1112	8.996	12.79	A	0.9523
1102	9.071	30.01	A	0.9523
1099	9.1	103.8	A	0.9523
1096	9.128	19.15	A	0.9523
1095	9.134	89.76	A	0.9523
1081	9.252	9.336	A	0.9523
1074	9.315	0.1518	A	0.9523
1065	9.389	6.153	A	0.9523
1061	9.421	2.78	A	0.9563
1057	9.458	33.84	A	0.9563
1052	9.51	117.6	A	0.9563
1047	9.547	15.01	A	0.9563
1031	9.695	7.899	A	0.9563
1018	9.827	20.4	A	0.9563
1008	9.923	13.76	A	0.9563
996.7	10.03	166.8	A	0.9563
989.7	10.1	101.9	A	0.9563
988.3	10.12	3.254	A	0.9563
986.6	10.14	199.9	A	0.9563
967.2	10.34	0.0157	A	0.9563
966.4	10.35	0.1648	A	0.9563
958.6	10.43	0.0507	A	0.9563
953.1	10.49	0.8774	A	0.9563
947.8	10.55	1.458	A	0.9563
945.8	10.57	1.94	A	0.9563
938.8	10.65	0.2415	A	0.9563
931.4	10.74	5.43	A	0.9563
927.7	10.78	2.603	A	0.9563
924.8	10.81	0.9508	A	0.9563
919.4	10.88	0.1674	A	0.9563
911.8	10.97	0.254	A	0.9563
896.9	11.15	4.182	A	0.9563
872.7	11.46	1.201	A	0.9563
866.9	11.54	3.605	A	0.9563
858.9	11.64	0.7683	A	0.9563
854.6	11.7	18.73	A	0.9563
853	11.72	0.4526	A	0.9563
851.2	11.75	1.058	A	0.9563
848	11.79	1.482	A	0.9563
844.1	11.85	0.7753	A	0.9563
842	11.88	6.204	A	0.9563
837.7	11.94	11.37	A	0.9563
828.4	12.07	14.75	A	0.9563
819.9	12.2	16.42	A	0.9563
818.3	12.22	4.984	A	0.9563
813.2	12.3	1.962	A	0.9563
808.4	12.37	0.6525	A	0.9563
798.9	12.52	28.99	A	0.9563
786.9	12.71	24.49	A	0.9563
786.1	12.72	3.534	A	0.9563
780.8	12.81	23.81	A	0.9563
778.8	12.84	31.72	A	0.9563
773.8	12.92	111.8	A	0.9563
773.3	12.93	80.74	A	0.9563
769.7	12.99	13.75	A	0.9563
762.8	13.11	0.9303	A	0.9563
758.5	13.18	6.325	A	0.9563
748.3	13.36	0.6563	A	0.9563
747.4	13.38	124.2	A	0.9563
744.4	13.43	5.008	A	0.9563
743.1	13.46	84.14	A	0.9563
731.7	13.67	11.66	A	0.9563
725.7	13.78	5.693	A	0.9563
724.3	13.81	0.5413	A	0.9563
710.8	14.07	17.16	A	0.9563
705.8	14.17	3.824	A	0.9563
705.2	14.18	12.09	A	0.9563
695.4	14.38	0.4505	A	0.9563
693.3	14.42	0.0897	A	0.9563
689.2	14.51	13.9	A	0.9563
685.5	14.59	2.656	A	0.9563
681.8	14.67	2.138	A	0.9563
676.9	14.77	0.1721	A	0.9563
669.3	14.94	21.28	A	0.9563
661.2	15.12	2.095	A	0.9563
660.5	15.14	0.9089	A	0.9563
650.9	15.36	0.6081	A	0.9563
639.2	15.64	10.73	A	0.9563
633.9	15.77	14.21	A	0.9563
627.7	15.93	9.238	A	0.9563
625.4	15.99	10.74	A	0.9563
618.5	16.17	0.3779	A	0.9563
613.8	16.29	1.26	A	0.9563
612.2	16.34	0.3085	A	0.9563
602.3	16.6	3.525	A	0.9563
597.9	16.72	12.29	A	0.9563
585.2	17.09	3.422	A	0.9563
582.4	17.17	1.721	A	0.9563
568.3	17.6	20.18	A	0.9563
566.7	17.65	0.2873	A	0.9563
554.9	18.02	0.0075	A	0.9563
552.4	18.1	0.6877	A	0.9563
550	18.18	0.0873	A	0.9563
547.6	18.26	0.7475	A	0.9563
529.4	18.89	2.146	A	0.9563
515.9	19.39	2.69	A	0.9563
504.3	19.83	2.481	A	0.9563
501.4	19.94	0.0359	A	0.9563
494.9	20.21	1.272	A	0.9563
490.6	20.38	0.0654	A	0.9563
481.4	20.77	0.2677	A	0.9563
468.5	21.35	0.3516	A	0.9563
458.1	21.83	6.522	A	0.9563
453.4	22.06	18.81	A	0.9563
443.7	22.54	0.5975	A	0.9563
437.1	22.88	14.13	A	0.9563
435.3	22.97	55.14	A	0.9563
433.3	23.08	6.849	A	0.9563
425	23.53	2.13	A	0.9563
415	24.1	7.033	A	0.9563
413.1	24.21	1.94	A	0.9563
407.3	24.55	49.82	A	0.9563
401.1	24.93	7.159	A	0.9563
393.1	25.44	3.556	A	0.9563
390.7	25.6	14.51	A	0.9563
383.7	26.06	2.438	A	0.9563
371.9	26.89	12.01	A	0.9563
361.5	27.66	2.414	A	0.9563
339.7	29.44	22.13	A	0.9563
329.8	30.32	0.0499	A	0.9563
321.8	31.07	0.909	A	0.9563
311.2	32.13	0.0174	A	0.9563
300.2	33.31	0.0283	A	0.9563
280.3	35.67	0.3875	A	0.9563
276.8	36.13	0.9716	A	0.9563
272.9	36.65	7.111	A	0.9563
270	37.04	0.1857	A	0.9563
245	40.82	0.1911	A	0.9563
231.4	43.22	5.092	A	0.9563
204.4	48.92	1.409	A	0.9563
187.7	53.28	4.558	A	0.9563
182.4	54.84	0.085	A	0.9563
176.9	56.52	0.2456	A	0.9563
166.9	59.91	0.1514	A	0.9563
137.8	72.56	0.1407	A	0.9563
130.3	76.75	0.0893	A	0.9563
129	77.51	0.1665	A	0.9563
128.7	77.7	0.3385	A	0.9563
120.3	83.15	0.124	A	0.9563
106.7	93.7	0.4112	A	0.9563
100.8	99.16	1.005	A	0.9563
85.5	117	0.2092	A	0.9563
72.55	137.8	0.7856	A	0.9563
69.96	142.9	0.2085	A	0.9563
69.24	144.4	0.1172	A	0.9563
61.58	162.4	0.0166	A	0.9563
42.27	236.6	0.0326	A	0.9563
38.55	259.4	0.0523	A	0.9563
20.39	490.3	0.036	A	0.9563
13.99	715	0.0212	A	0.9563
9.113	1097	0.0028	A	0.9563
7.542	1326	0.0029	A	0.9563
5.25	1905	0.0009	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