NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3135	3.19	26.33	A	0.9597
3129	3.196	25.75	A	0.9597
3102	3.223	75.79	A	0.9597
3098	3.228	100.6	A	0.9597
3097	3.229	52.58	A	0.9597
3096	3.23	62.6	A	0.9597
3092	3.234	3.629	A	0.9597
3091	3.235	45.53	A	0.9597
3088	3.238	10.34	A	0.9597
3084	3.243	17.7	A	0.9597
3082	3.244	3.216	A	0.9597
3081	3.246	0.898	A	0.9597
3077	3.25	6.363	A	0.9597
3076	3.251	3.595	A	0.9597
3066	3.261	1.749	A	0.9597
3064	3.264	1.905	A	0.9597
3059	3.269	66.27	A	0.9597
3057	3.272	84.78	A	0.9597
3056	3.272	82.73	A	0.9597
3043	3.286	83.24	A	0.9597
3042	3.287	39.75	A	0.9597
3040	3.289	43.03	A	0.9597
3040	3.29	57.88	A	0.9597
3039	3.291	34.98	A	0.9597
1608	6.22	30.45	A	0.9691
1606	6.225	18.92	A	0.9691
1604	6.233	11.3	A	0.9691
1593	6.276	200.9	A	0.9691
1588	6.299	85.61	A	0.9691
1583	6.317	181.4	A	0.9691
1581	6.327	197.9	A	0.9691
1572	6.363	277.6	A	0.9691
1569	6.372	14.74	A	0.9691
1567	6.383	57	A	0.9691
1565	6.39	159.1	A	0.9691
1553	6.437	52.8	A	0.9691
1541	6.49	108.4	A	0.9691
1536	6.511	57.05	A	0.9691
1525	6.556	86.44	A	0.9691
1515	6.6	95.88	A	0.9691
1507	6.637	12.26	A	0.9691
1499	6.67	2.419	A	0.9691
1490	6.713	25.68	A	0.9691
1483	6.745	33.34	A	0.9691
1477	6.772	2.093	A	0.9691
1470	6.804	116.7	A	0.9691
1464	6.83	142.4	A	0.9691
1459	6.853	22.87	A	0.9691
1452	6.889	21.47	A	0.9691
1449	6.901	51.69	A	0.9691
1443	6.929	284.2	A	0.9691
1440	6.943	1888	A	0.9691
1425	7.017	64.01	A	0.9691
1415	7.066	81.89	A	0.9691
1406	7.113	181.7	A	0.9691
1396	7.163	126.7	A	0.9691
1382	7.235	1.034	A	0.9691
1375	7.275	118.5	A	0.9691
1373	7.284	144	A	0.9691
1363	7.338	5.827	A	0.9691
1359	7.36	41.75	A	0.9691
1355	7.38	1.137	A	0.9691
1346	7.431	83.57	A	0.9691
1341	7.455	103.8	A	0.9691
1332	7.509	21.35	A	0.9691
1328	7.531	166.9	A	0.9691
1327	7.537	7.52	A	0.9691
1322	7.563	69.69	A	0.9691
1316	7.599	181.6	A	0.9691
1313	7.614	217.4	A	0.9691
1308	7.643	160.1	A	0.9691
1305	7.664	81.88	A	0.9691
1297	7.708	177	A	0.9691
1293	7.732	108.9	A	0.9691
1291	7.747	336	A	0.9691
1275	7.843	53.76	A	0.9691
1269	7.879	36.97	A	0.9691
1261	7.932	118.7	A	0.9691
1252	7.987	166.1	A	0.9691
1250	8.002	66.84	A	0.9691
1245	8.034	74.94	A	0.9691
1240	8.065	80.07	A	0.9691
1238	8.074	41.72	A	0.9691
1227	8.151	52.8	A	0.9691
1210	8.267	3.334	A	0.9691
1202	8.318	12.64	A	0.9691
1194	8.378	112.2	A	0.9691
1179	8.483	12.55	A	0.9691
1169	8.552	83.53	A	0.9691
1165	8.585	1.435	A	0.9691
1162	8.604	34.5	A	0.9691
1159	8.629	49.41	A	0.9691
1147	8.719	101.9	A	0.9691
1132	8.83	2.323	A	0.9691
1126	8.88	16.35	A	0.9691
1123	8.907	2.105	A	0.9691
1105	9.048	9.394	A	0.9691
1103	9.069	28.68	A	0.9691
1096	9.127	5244	A	0.9691
1088	9.191	296.7	A	0.9794
1086	9.208	64.88	A	0.9691
1084	9.228	957.7	A	0.9794
1066	9.383	81.11	A	0.9794
1065	9.392	106.6	A	0.9794
1056	9.469	158.7	A	0.9794
1049	9.533	130.6	A	0.9794
1042	9.596	1007	A	0.9794
1025	9.759	2454	A	0.9794
997	10.03	15.88	A	0.9794
995.3	10.05	112.6	A	0.9794
988.3	10.12	12.64	A	0.9794
933.8	10.71	0.0426	A	0.9794
931.4	10.74	0.0006	A	0.9794
928.8	10.77	0.0133	A	0.9794
919.6	10.87	662.1	A	0.9794
911.3	10.97	0.3923	A	0.9794
908.7	11	1.517	A	0.9794
904.3	11.06	62.22	A	0.9794
897.4	11.14	4.53	A	0.9794
895.1	11.17	877	A	0.9794
894.8	11.18	13.49	A	0.9794
892.1	11.21	2.25	A	0.9794
875.4	11.42	0.5266	A	0.9794
865.8	11.55	5.298	A	0.9794
863.9	11.58	0.0109	A	0.9794
840.2	11.9	3.067	A	0.9794
837.1	11.95	65.15	A	0.9794
832.5	12.01	0.778	A	0.9794
829.5	12.06	0.0917	A	0.9794
819.4	12.2	0.9615	A	0.9794
816.7	12.24	33.99	A	0.9794
810.5	12.34	2.676	A	0.9794
802.8	12.46	6.426	A	0.9794
786.7	12.71	0.1412	A	0.9794
785.5	12.73	9.334	A	0.9794
781.2	12.8	26.56	A	0.9794
780.6	12.81	9.418	A	0.9794
768.1	13.02	13.55	A	0.9794
764.9	13.07	3.931	A	0.9794
762.3	13.12	11.82	A	0.9794
755.4	13.24	42.98	A	0.9794
746.6	13.39	40.32	A	0.9794
744.2	13.44	21.14	A	0.9794
743.2	13.45	57.28	A	0.9794
742.2	13.47	54.14	A	0.9794
735	13.6	3.238	A	0.9794
730.4	13.69	7.558	A	0.9794
729.5	13.71	1.839	A	0.9794
725.6	13.78	17.27	A	0.9794
718.5	13.92	1.996	A	0.9794
714.8	13.99	1.73	A	0.9794
707.8	14.13	2.518	A	0.9794
702.9	14.23	0.5611	A	0.9794
701.7	14.25	3.938	A	0.9794
692.2	14.45	4.548	A	0.9794
676	14.79	1.169	A	0.9794
669.8	14.93	3.814	A	0.9794
668.9	14.95	86.33	A	0.9794
664.9	15.04	0.3608	A	0.9794
652.5	15.32	6.742	A	0.9794
651.6	15.35	1.125	A	0.9794
642.1	15.57	112.9	A	0.9794
631.3	15.84	18.12	A	0.9794
625.7	15.98	2.212	A	0.9794
620.9	16.11	5.066	A	0.9794
614.5	16.27	1.463	A	0.9794
610.2	16.39	2.966	A	0.9794
605.5	16.51	3.626	A	0.9794
600.8	16.64	5.529	A	0.9794
600.7	16.65	4.472	A	0.9794
596.3	16.77	3.426	A	0.9794
572.7	17.46	1.041	A	0.9794
566.6	17.65	1.256	A	0.9794
564.1	17.73	0.6205	A	0.9794
563.2	17.76	12.64	A	0.9794
557.5	17.94	5.832	A	0.9794
537.2	18.62	1.718	A	0.9794
535.7	18.67	0.5568	A	0.9794
533.2	18.75	38.83	A	0.9794
528.7	18.91	3.994	A	0.9794
521.4	19.18	7.294	A	0.9794
502.6	19.9	0.2977	A	0.9794
494.7	20.21	0.1798	A	0.9794
487.9	20.49	15.14	A	0.9794
476.5	20.99	6.292	A	0.9794
475.2	21.04	2.333	A	0.9794
471.7	21.2	0.8559	A	0.9794
450.7	22.19	2.081	A	0.9794
444.5	22.5	12.45	A	0.9794
441.8	22.63	50.72	A	0.9794
438.4	22.81	103.2	A	0.9794
436.3	22.92	0.2608	A	0.9794
416.1	24.03	26.68	A	0.9794
411.1	24.33	62.28	A	0.9794
386.2	25.89	0.4516	A	0.9794
373.9	26.75	0.4384	A	0.9794
372	26.88	5.738	A	0.9794
357.9	27.94	4.677	A	0.9794
339.8	29.43	1.08	A	0.9794
328.8	30.41	5.983	A	0.9794
325.3	30.74	0.3264	A	0.9794
303.3	32.97	1.038	A	0.9794
298.3	33.52	0.6973	A	0.9794
290.8	34.39	0.0861	A	0.9794
284.8	35.11	0.0978	A	0.9794
273.8	36.52	34	A	0.9794
266.2	37.57	0.878	A	0.9794
243.4	41.09	1.998	A	0.9794
240.7	41.54	1.285	A	0.9794
221	45.25	15.4	A	0.9794
195	51.28	1.097	A	0.9794
194.1	51.51	41.69	A	0.9794
161.9	61.77	0.3492	A	0.9794
153.8	65.03	0.37	A	0.9794
150.4	66.51	0.2204	A	0.9794
133	75.17	0.0893	A	0.9794
121.9	82.01	0.8273	A	0.9794
111.2	89.97	0.0236	A	0.9794
100	99.99	0.3604	A	0.9794
85.42	117.1	0.1445	A	0.9794
70.46	141.9	0.2362	A	0.9794
69.57	143.7	0.0661	A	0.9794
57.97	172.5	0.0167	A	0.9794
50.28	198.9	0.1265	A	0.9794
24.57	407.1	0.0825	A	0.9794
20.6	485.5	0.0091	A	0.9794
9.981	1002	0.0201	A	0.9794
8.152	1227	0.0145	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