NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3126	3.199	2.836	A	0.9597
3124	3.201	9.735	A	0.9597
3124	3.201	9.86	A	0.9597
3108	3.217	10.48	A	0.9597
3107	3.219	0.4261	A	0.9597
3105	3.22	2.202	A	0.9597
3102	3.224	80.62	A	0.9597
3100	3.226	70.08	A	0.9597
3096	3.23	104.4	A	0.9597
3095	3.231	201.2	A	0.9597
3090	3.236	4.79	A	0.9597
3090	3.236	3.58	A	0.9597
3088	3.239	10.17	A	0.9597
3085	3.242	16.9	A	0.9597
3085	3.242	6.979	A	0.9597
3084	3.243	3.913	A	0.9597
3081	3.246	2.47	A	0.9597
3079	3.248	0.4336	A	0.9597
3076	3.251	10.4	A	0.9597
3076	3.251	7.814	A	0.9597
3063	3.265	39.39	A	0.9597
3062	3.265	82.13	A	0.9597
3059	3.269	56.9	A	0.9597
3059	3.269	43.59	A	0.9597
3059	3.269	106.7	A	0.9597
3046	3.283	10.49	A	0.9597
3045	3.284	11.95	A	0.9597
3044	3.285	12.74	A	0.9597
3043	3.286	11.58	A	0.9597
3043	3.287	37.52	A	0.9597
3042	3.287	53.9	A	0.9597
3041	3.288	34.28	A	0.9597
1611	6.206	13.83	A	0.9691
1610	6.213	26.88	A	0.9691
1604	6.233	1.302	A	0.9691
1602	6.241	3.413	A	0.9691
1600	6.249	52.02	A	0.9691
1591	6.284	47.18	A	0.9691
1590	6.289	74.85	A	0.9691
1576	6.344	269	A	0.9691
1573	6.358	101.2	A	0.9691
1572	6.362	37.38	A	0.9691
1567	6.381	514.7	A	0.9691
1566	6.387	3475	A	0.9691
1556	6.428	113.7	A	0.9691
1554	6.434	45.11	A	0.9691
1549	6.457	78.48	A	0.9691
1548	6.46	129.4	A	0.9691
1522	6.57	7.246	A	0.9691
1512	6.615	27.01	A	0.9691
1507	6.637	89.97	A	0.9691
1499	6.671	183	A	0.9691
1493	6.696	29.37	A	0.9691
1488	6.719	28.33	A	0.9691
1487	6.725	402.9	A	0.9691
1484	6.737	65.73	A	0.9691
1473	6.787	33.21	A	0.9691
1464	6.83	67.92	A	0.9691
1452	6.888	7.562	A	0.9691
1450	6.898	51.3	A	0.9691
1448	6.905	4.908	A	0.9691
1441	6.938	408.9	A	0.9691
1435	6.967	1.68	A	0.9691
1434	6.972	232.7	A	0.9691
1431	6.988	131.7	A	0.9691
1422	7.034	60.19	A	0.9691
1420	7.042	632.2	A	0.9691
1403	7.127	116.2	A	0.9691
1398	7.154	177.3	A	0.9691
1397	7.158	474	A	0.9691
1395	7.166	6.358	A	0.9691
1367	7.318	18.05	A	0.9691
1352	7.394	62.8	A	0.9691
1341	7.455	0.6984	A	0.9691
1339	7.47	4.663	A	0.9691
1338	7.475	23.16	A	0.9691
1333	7.504	219.3	A	0.9691
1327	7.536	9.003	A	0.9691
1324	7.551	254.4	A	0.9691
1323	7.559	74.7	A	0.9691
1322	7.562	117.5	A	0.9691
1318	7.589	116.5	A	0.9691
1308	7.643	5.273	A	0.9691
1303	7.677	1.868	A	0.9691
1302	7.681	333.1	A	0.9691
1297	7.708	191.8	A	0.9691
1297	7.711	466.6	A	0.9691
1286	7.774	39.59	A	0.9691
1282	7.8	14.38	A	0.9691
1273	7.853	67.64	A	0.9691
1272	7.863	368.1	A	0.9691
1269	7.881	70.06	A	0.9691
1253	7.983	39.77	A	0.9691
1248	8.016	1086	A	0.9691
1242	8.05	5.077	A	0.9691
1236	8.088	81.93	A	0.9691
1234	8.106	156.6	A	0.9691
1228	8.142	8.155	A	0.9691
1219	8.201	2470	A	0.9691
1215	8.23	544.9	A	0.9691
1203	8.309	611.2	A	0.9691
1203	8.314	489.2	A	0.9691
1190	8.406	3.313	A	0.9691
1182	8.457	136	A	0.9691
1181	8.466	0.3981	A	0.9691
1168	8.561	30.89	A	0.9691
1166	8.575	191.5	A	0.9691
1164	8.595	26.2	A	0.9691
1160	8.619	21.02	A	0.9691
1159	8.626	12.48	A	0.9691
1139	8.779	0.7301	A	0.9691
1126	8.881	0.8758	A	0.9691
1125	8.89	1.322	A	0.9691
1115	8.965	20.75	A	0.9691
1104	9.062	182.8	A	0.9691
1102	9.073	20.86	A	0.9691
1099	9.098	240.1	A	0.9691
1084	9.224	17.13	A	0.9794
1083	9.231	33.97	A	0.9691
1071	9.34	46.03	A	0.9794
1066	9.383	250.9	A	0.9794
1065	9.391	75.21	A	0.9794
1064	9.401	436.4	A	0.9794
1061	9.426	141.6	A	0.9794
1059	9.446	15.33	A	0.9794
1050	9.521	28.69	A	0.9794
1032	9.688	30.78	A	0.9794
1011	9.895	579.4	A	0.9794
1001	9.993	64.09	A	0.9794
997.7	10.02	4.521	A	0.9794
994.8	10.05	98.89	A	0.9794
994.4	10.06	67.01	A	0.9794
990	10.1	75.66	A	0.9794
941.6	10.62	1.504	A	0.9794
940.9	10.63	1.528	A	0.9794
935.9	10.68	0.3002	A	0.9794
933.6	10.71	0.1818	A	0.9794
932	10.73	2.2	A	0.9794
928.4	10.77	230.7	A	0.9794
919.5	10.88	2.495	A	0.9794
916.1	10.92	2.301	A	0.9794
908.9	11	2.119	A	0.9794
907.7	11.02	2.1	A	0.9794
897.4	11.14	0.3516	A	0.9794
895	11.17	39.44	A	0.9794
886.8	11.28	0.2933	A	0.9794
885.1	11.3	0.7332	A	0.9794
856.3	11.68	0.6358	A	0.9794
845.7	11.82	242.8	A	0.9794
845.3	11.83	62.36	A	0.9794
843.5	11.86	46.14	A	0.9794
843	11.86	5.479	A	0.9794
840.3	11.9	51.07	A	0.9794
836.8	11.95	3.137	A	0.9794
835.6	11.97	54.2	A	0.9794
826	12.11	642.9	A	0.9794
824.9	12.12	539.7	A	0.9794
818.5	12.22	12.02	A	0.9794
811.6	12.32	13.44	A	0.9794
810.9	12.33	1.64	A	0.9794
808.6	12.37	206.4	A	0.9794
804.3	12.43	243.7	A	0.9794
798.1	12.53	2776	A	0.9794
782.4	12.78	4.016	A	0.9794
776.9	12.87	7.39	A	0.9794
775	12.9	42.04	A	0.9794
771.7	12.96	185.6	A	0.9794
767.8	13.02	9.397	A	0.9794
763.6	13.1	16.53	A	0.9794
759.6	13.17	140	A	0.9794
758.8	13.18	75.69	A	0.9794
751.8	13.3	2.143	A	0.9794
749.2	13.35	69.71	A	0.9794
743.9	13.44	55.68	A	0.9794
743.2	13.46	82.96	A	0.9794
742.1	13.48	64.3	A	0.9794
741.1	13.49	35.44	A	0.9794
731.6	13.67	0.3753	A	0.9794
730.5	13.69	16.12	A	0.9794
719.5	13.9	6.698	A	0.9794
708.7	14.11	7.533	A	0.9794
706.7	14.15	18.09	A	0.9794
696.9	14.35	86.81	A	0.9794
696.3	14.36	313.2	A	0.9794
692.5	14.44	74.26	A	0.9794
690.2	14.49	13.17	A	0.9794
686.5	14.57	39.34	A	0.9794
685.7	14.58	29.3	A	0.9794
670.1	14.92	9.03	A	0.9794
668	14.97	99.21	A	0.9794
667.2	14.99	14.55	A	0.9794
652.9	15.32	8.083	A	0.9794
646.9	15.46	1.775	A	0.9794
646.4	15.47	7.215	A	0.9794
635.5	15.74	57.06	A	0.9794
628.3	15.92	4.973	A	0.9794
620.8	16.11	5.159	A	0.9794
618.9	16.16	6.796	A	0.9794
610.1	16.39	500.3	A	0.9794
607.1	16.47	23.33	A	0.9794
602.9	16.59	47.89	A	0.9794
598.2	16.72	0.4196	A	0.9794
594.5	16.82	17.52	A	0.9794
579.5	17.26	0.9027	A	0.9794
568.7	17.58	9.211	A	0.9794
556.8	17.96	0.1104	A	0.9794
556.3	17.98	0.4304	A	0.9794
551.5	18.13	0.3834	A	0.9794
546	18.31	0.5678	A	0.9794
543.8	18.39	1.787	A	0.9794
542.6	18.43	3.344	A	0.9794
514.5	19.44	0.2555	A	0.9794
502.9	19.89	97.59	A	0.9794
499	20.04	86.12	A	0.9794
487.5	20.51	2.178	A	0.9794
486	20.58	5.019	A	0.9794
465.8	21.47	0.8788	A	0.9794
462.7	21.61	1.307	A	0.9794
455.5	21.95	20.65	A	0.9794
446.1	22.41	1.718	A	0.9794
435.1	22.98	0.6484	A	0.9794
431.6	23.17	7.488	A	0.9794
427.9	23.37	1.377	A	0.9794
421.6	23.72	82.08	A	0.9794
418.9	23.87	14.81	A	0.9794
413.3	24.19	33.8	A	0.9794
412.2	24.26	38.4	A	0.9794
408	24.51	3.973	A	0.9794
402.5	24.84	0.0626	A	0.9794
391.9	25.51	107	A	0.9794
384.3	26.02	10.78	A	0.9794
383.2	26.1	25.49	A	0.9794
376.1	26.59	16.78	A	0.9794
357	28.01	0.0678	A	0.9794
349.7	28.6	18.79	A	0.9794
326.3	30.65	3.834	A	0.9794
322.1	31.04	4.061	A	0.9794
310.6	32.2	7.756	A	0.9794
278.7	35.89	0.0583	A	0.9794
275.4	36.32	0.2673	A	0.9794
272	36.76	9.963	A	0.9794
270.9	36.91	1.554	A	0.9794
262.6	38.08	0.2008	A	0.9794
252	39.68	0.4726	A	0.9794
206.4	48.44	3.342	A	0.9794
197.2	50.7	0.1969	A	0.9794
182.3	54.84	3.043	A	0.9794
163	61.37	0.8168	A	0.9794
161.8	61.79	0.5304	A	0.9794
153	65.37	0.8577	A	0.9794
147.8	67.68	1.137	A	0.9794
142.8	70.04	1.77	A	0.9794
134.9	74.12	0.1145	A	0.9794
127.5	78.42	0.089	A	0.9794
120.8	82.81	1.048	A	0.9794
108.9	91.83	0.742	A	0.9794
86.98	115	0.1693	A	0.9794
82.81	120.8	0.1708	A	0.9794
71.45	140	0.1013	A	0.9794
68.28	146.5	0.0068	A	0.9794
66.38	150.7	0.4282	A	0.9794
52.91	189	0.2769	A	0.9794
50.82	196.8	0.135	A	0.9794
43.37	230.6	0.125	A	0.9794
41.04	243.7	0.17	A	0.9794
28.6	349.6	0.0376	A	0.9794
13.6	735.3	0.0517	A	0.9794
9.19	1088	0.0156	A	0.9794
8.186	1222	0.1439	A	0.9794
4.96	2016	0.0072	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