NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3159	3.166	4.454	A	0.9597
3151	3.174	0.6593	A	0.9597
3149	3.176	9.485	A	0.9597
3135	3.19	13.9	A	0.9597
3132	3.192	79.78	A	0.9597
3132	3.193	8.239	A	0.9597
3128	3.197	6.341	A	0.9597
3128	3.197	59.15	A	0.9597
3115	3.21	0.566	A	0.9597
3115	3.211	0.6148	A	0.9597
3113	3.212	1.771	A	0.9597
3112	3.214	2.303	A	0.9597
3111	3.214	14.04	A	0.9597
3110	3.215	12.95	A	0.9597
3109	3.216	1.022	A	0.9597
3109	3.217	16.78	A	0.9597
3107	3.218	1.477	A	0.9597
3104	3.221	3.264	A	0.9597
3101	3.225	2.007	A	0.9597
3096	3.23	6.661	A	0.9597
3094	3.232	7.118	A	0.9597
3092	3.234	8.886	A	0.9597
3091	3.235	3.054	A	0.9597
3091	3.236	2.534	A	0.9597
3090	3.236	5.824	A	0.9597
3085	3.241	1.046	A	0.9597
3085	3.242	0.3038	A	0.9597
3083	3.243	1.048	A	0.9597
1601	6.245	84.38	A	0.9691
1601	6.247	12.72	A	0.9691
1597	6.262	15.52	A	0.9691
1594	6.272	0.408	A	0.9691
1587	6.302	40.04	A	0.9691
1581	6.325	333.5	A	0.9691
1575	6.351	38.96	A	0.9691
1574	6.353	767.3	A	0.9691
1570	6.37	8.202	A	0.9691
1560	6.41	66.64	A	0.9691
1554	6.436	547.9	A	0.9691
1553	6.441	569.5	A	0.9691
1552	6.444	201.9	A	0.9691
1542	6.484	142.6	A	0.9691
1540	6.493	330	A	0.9691
1524	6.561	4.995	A	0.9691
1520	6.58	130.6	A	0.9691
1504	6.649	38.41	A	0.9691
1498	6.676	70.9	A	0.9691
1495	6.69	26.38	A	0.9691
1491	6.707	72.77	A	0.9691
1488	6.719	16.17	A	0.9691
1487	6.725	41.23	A	0.9691
1477	6.771	109.4	A	0.9691
1471	6.796	0.091	A	0.9691
1467	6.819	157.4	A	0.9691
1463	6.836	273.4	A	0.9691
1456	6.867	590.8	A	0.9691
1450	6.895	1113	A	0.9691
1446	6.916	1364	A	0.9691
1442	6.936	678.5	A	0.9691
1436	6.965	237.3	A	0.9691
1430	6.991	237.4	A	0.9691
1418	7.05	22.98	A	0.9691
1418	7.054	217.5	A	0.9691
1402	7.131	194.9	A	0.9691
1398	7.153	7.043	A	0.9691
1383	7.229	136.2	A	0.9691
1379	7.25	70.8	A	0.9691
1372	7.291	31.02	A	0.9691
1361	7.349	42.34	A	0.9691
1354	7.387	62.89	A	0.9691
1353	7.391	61.75	A	0.9691
1350	7.408	32.83	A	0.9691
1347	7.423	5.458	A	0.9691
1343	7.445	821.1	A	0.9691
1339	7.468	165.9	A	0.9691
1338	7.476	56.06	A	0.9691
1328	7.532	65.1	A	0.9691
1327	7.536	15.15	A	0.9691
1323	7.561	699.8	A	0.9691
1321	7.573	1207	A	0.9691
1317	7.592	31.89	A	0.9691
1307	7.648	211.9	A	0.9691
1304	7.668	433	A	0.9691
1290	7.752	55.41	A	0.9691
1286	7.778	243.4	A	0.9691
1282	7.802	88.14	A	0.9691
1278	7.828	170.5	A	0.9691
1270	7.872	64.56	A	0.9691
1258	7.949	242.9	A	0.9691
1253	7.984	84.36	A	0.9691
1251	7.996	48.9	A	0.9691
1248	8.015	55.47	A	0.9691
1240	8.062	1083	A	0.9691
1238	8.077	118.9	A	0.9691
1232	8.117	276.7	A	0.9691
1229	8.138	525.1	A	0.9691
1219	8.204	108.7	A	0.9691
1203	8.31	42.04	A	0.9691
1199	8.341	235.8	A	0.9691
1191	8.399	1352	A	0.9691
1185	8.437	1040	A	0.9691
1179	8.478	32.57	A	0.9691
1174	8.515	501.9	A	0.9691
1168	8.562	4.102	A	0.9691
1162	8.604	1858	A	0.9691
1151	8.69	25.24	A	0.9691
1146	8.729	293.4	A	0.9691
1125	8.886	17.24	A	0.9691
1120	8.932	27.13	A	0.9691
1114	8.974	10.83	A	0.9691
1111	9	97.35	A	0.9691
1107	9.032	8.416	A	0.9691
1104	9.057	89.1	A	0.9691
1083	9.233	120.2	A	0.9794
1083	9.236	1.263	A	0.9691
1081	9.25	91.35	A	0.9691
1073	9.318	1063	A	0.9794
1069	9.356	8.534	A	0.9794
1060	9.436	125.3	A	0.9794
1055	9.482	412.8	A	0.9794
1038	9.632	121.8	A	0.9794
1019	9.81	9.897	A	0.9794
996.8	10.03	92.23	A	0.9794
995	10.05	330.4	A	0.9794
992.3	10.08	0.0286	A	0.9794
989.5	10.11	4.621	A	0.9794
989.4	10.11	1.188	A	0.9794
979.7	10.21	120.2	A	0.9794
976.2	10.24	0.1306	A	0.9794
968.9	10.32	0.0088	A	0.9794
968.3	10.33	0.0167	A	0.9794
966.5	10.35	0.0091	A	0.9794
965.5	10.36	0.1128	A	0.9794
944.2	10.59	0.3599	A	0.9794
942	10.62	0.463	A	0.9794
939	10.65	6.577	A	0.9794
934.7	10.7	0.528	A	0.9794
905.9	11.04	0.049	A	0.9794
903.6	11.07	0.0313	A	0.9794
897.5	11.14	0.195	A	0.9794
895.1	11.17	0.3645	A	0.9794
892.3	11.21	0.4699	A	0.9794
889.4	11.24	0.2748	A	0.9794
863.4	11.58	56.46	A	0.9794
856.1	11.68	1.895	A	0.9794
853.9	11.71	11.96	A	0.9794
853.6	11.72	7.527	A	0.9794
846.6	11.81	1.239	A	0.9794
839.3	11.91	326.9	A	0.9794
834.6	11.98	37.61	A	0.9794
833	12	13.84	A	0.9794
811.1	12.33	7.151	A	0.9794
809.3	12.36	0.8183	A	0.9794
805.3	12.42	62.51	A	0.9794
804	12.44	61.75	A	0.9794
800.1	12.5	26.56	A	0.9794
793.7	12.6	22.4	A	0.9794
789	12.67	84.38	A	0.9794
786.5	12.71	66.94	A	0.9794
775	12.9	25.27	A	0.9794
772.4	12.95	239.3	A	0.9794
760.1	13.16	41.4	A	0.9794
756.1	13.23	85.34	A	0.9794
752.1	13.3	3.416	A	0.9794
743.4	13.45	3.731	A	0.9794
742.4	13.47	342	A	0.9794
739.4	13.53	25.7	A	0.9794
730.6	13.69	1.872	A	0.9794
725.7	13.78	34.78	A	0.9794
719.1	13.91	15.31	A	0.9794
718.3	13.92	22.83	A	0.9794
714.3	14	1.651	A	0.9794
709.7	14.09	1.464	A	0.9794
706.9	14.15	1.758	A	0.9794
702.6	14.23	2.308	A	0.9794
687.6	14.54	20.06	A	0.9794
683.3	14.64	1.44	A	0.9794
675.6	14.8	12.4	A	0.9794
670.3	14.92	71.31	A	0.9794
667.2	14.99	351.7	A	0.9794
659.8	15.16	20.83	A	0.9794
652.8	15.32	121.8	A	0.9794
642.4	15.57	3.771	A	0.9794
635	15.75	2.651	A	0.9794
623.1	16.05	160.3	A	0.9794
618.6	16.17	6.647	A	0.9794
614.6	16.27	17.91	A	0.9794
613.8	16.29	21.12	A	0.9794
610.2	16.39	10.13	A	0.9794
601.2	16.63	5.83	A	0.9794
597.6	16.73	5.412	A	0.9794
595.4	16.8	7.372	A	0.9794
588.5	16.99	2.067	A	0.9794
581.5	17.2	0.8828	A	0.9794
570.1	17.54	0.9341	A	0.9794
556.9	17.96	15.72	A	0.9794
540.4	18.5	5.085	A	0.9794
540.1	18.52	102.9	A	0.9794
537.8	18.59	1.128	A	0.9794
531.2	18.83	76.23	A	0.9794
526.4	19	2.382	A	0.9794
518.1	19.3	0.5888	A	0.9794
509.8	19.61	15.33	A	0.9794
500.1	20	2.368	A	0.9794
495.9	20.17	21.28	A	0.9794
491	20.37	1.211	A	0.9794
490.5	20.39	2.342	A	0.9794
472.7	21.16	16.88	A	0.9794
466.6	21.43	0.4266	A	0.9794
462.1	21.64	1.566	A	0.9794
457	21.88	20.41	A	0.9794
450.3	22.21	1.753	A	0.9794
441.8	22.64	0.0978	A	0.9794
432.9	23.1	1.493	A	0.9794
429.4	23.29	23.86	A	0.9794
423.7	23.6	0.9426	A	0.9794
414.4	24.13	10.85	A	0.9794
409.5	24.42	0.2572	A	0.9794
396	25.25	0.4196	A	0.9794
387.7	25.79	30.91	A	0.9794
386	25.91	10.26	A	0.9794
364.8	27.41	15.01	A	0.9794
348.5	28.7	48.65	A	0.9794
341.3	29.3	71.94	A	0.9794
335.6	29.79	1.583	A	0.9794
324.7	30.8	60.38	A	0.9794
322.3	31.03	0.4786	A	0.9794
307.6	32.5	0.3465	A	0.9794
300.9	33.23	111.4	A	0.9794
293.2	34.11	1.486	A	0.9794
285.1	35.07	75.19	A	0.9794
270	37.04	0.0325	A	0.9794
260.5	38.38	28.79	A	0.9794
256.4	38.99	0.7277	A	0.9794
254.4	39.31	18.11	A	0.9794
221.8	45.08	1.469	A	0.9794
200.5	49.87	9.288	A	0.9794
193.7	51.63	1.137	A	0.9794
174	57.47	0.2185	A	0.9794
165.4	60.45	0.388	A	0.9794
143.7	69.61	1.678	A	0.9794
136.8	73.1	0.621	A	0.9794
132.4	75.51	0.6288	A	0.9794
124.7	80.21	3.162	A	0.9794
116.7	85.68	4.591	A	0.9794
114.4	87.39	2.907	A	0.9794
109	91.78	0.5332	A	0.9794
107.3	93.18	2.487	A	0.9794
75.91	131.7	2.914	A	0.9794
66.47	150.4	0.1998	A	0.9794
60.78	164.5	0.0097	A	0.9794
53.14	188.2	0.2783	A	0.9794
48.53	206.1	0.3251	A	0.9794
29.66	337.2	0.2616	A	0.9794
16.36	611.3	0.0512	A	0.9794
14.95	669.1	0.0679	A	0.9794
7.66	1305	0.1126	A	0.9794
6.992	1430	0.1783	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