NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.174	8.214	A	0.9595
3149	3.176	18.95	A	0.9595
3147	3.177	120	A	0.9595
3145	3.18	34.69	A	0.9595
3130	3.195	141.1	A	0.9595
3129	3.196	108	A	0.9595
3124	3.201	66.07	A	0.9595
3120	3.205	168.9	A	0.9595
3114	3.211	17.8	A	0.9595
3113	3.212	13.71	A	0.9595
3111	3.214	1.12	A	0.9595
3111	3.215	4.06	A	0.9595
3108	3.217	2.45	A	0.9595
3105	3.221	16.28	A	0.9595
3104	3.221	28.09	A	0.9595
3103	3.223	7.91	A	0.9595
3103	3.223	8.399	A	0.9595
3099	3.226	5.09	A	0.9595
3099	3.227	51.24	A	0.9595
3097	3.229	15.12	A	0.9595
3088	3.238	45.74	A	0.9595
3084	3.242	92.74	A	0.9595
3082	3.244	14.39	A	0.9595
3081	3.245	53.9	A	0.9595
3081	3.246	10.08	A	0.9595
3080	3.247	4.174	A	0.9595
3079	3.248	10.27	A	0.9595
3075	3.253	0.2018	A	0.9595
3070	3.257	1.131	A	0.9595
3069	3.258	0.1876	A	0.9595
1588	6.296	1.822	A	0.9523
1584	6.312	15.38	A	0.9523
1579	6.332	317.6	A	0.9523
1579	6.334	22.81	A	0.9523
1571	6.367	1525	A	0.9523
1567	6.381	76.84	A	0.9523
1563	6.4	24.11	A	0.9523
1560	6.412	136.7	A	0.9523
1555	6.432	1380	A	0.9523
1550	6.453	444	A	0.9523
1547	6.464	566.7	A	0.9523
1544	6.478	313.3	A	0.9523
1541	6.49	6.293	A	0.9523
1539	6.5	1369	A	0.9523
1535	6.514	224.1	A	0.9523
1520	6.578	107.3	A	0.9523
1512	6.615	34.92	A	0.9523
1510	6.622	1147	A	0.9523
1496	6.686	773.3	A	0.9523
1488	6.721	169	A	0.9523
1485	6.736	112.1	A	0.9523
1483	6.744	15.81	A	0.9523
1479	6.763	136	A	0.9523
1471	6.796	18.14	A	0.9523
1467	6.814	40.81	A	0.9523
1463	6.834	262.9	A	0.9523
1457	6.864	108	A	0.9523
1455	6.871	14.62	A	0.9523
1448	6.904	30.36	A	0.9523
1444	6.927	29.61	A	0.9523
1440	6.945	125.9	A	0.9523
1432	6.982	704.4	A	0.9523
1430	6.994	49.6	A	0.9523
1423	7.027	149.5	A	0.9523
1414	7.072	129.4	A	0.9523
1394	7.176	9.795	A	0.9523
1392	7.186	38.54	A	0.9523
1384	7.228	34.89	A	0.9523
1366	7.319	21.45	A	0.9523
1363	7.336	117.8	A	0.9523
1348	7.417	5.653	A	0.9523
1339	7.466	32.05	A	0.9523
1337	7.48	19.04	A	0.9523
1334	7.495	24.67	A	0.9523
1329	7.524	34.47	A	0.9523
1323	7.56	112.3	A	0.9523
1320	7.578	173.5	A	0.9523
1314	7.609	53.12	A	0.9523
1312	7.619	153.1	A	0.9523
1312	7.62	373.7	A	0.9523
1310	7.636	1278	A	0.9523
1304	7.67	30.19	A	0.9523
1300	7.691	101.8	A	0.9523
1298	7.704	117.6	A	0.9523
1295	7.721	5.638	A	0.9523
1288	7.763	472.9	A	0.9523
1287	7.769	302.9	A	0.9523
1280	7.81	11.13	A	0.9523
1270	7.875	352.5	A	0.9523
1267	7.892	19.01	A	0.9523
1258	7.951	353.3	A	0.9523
1252	7.986	179.5	A	0.9523
1248	8.011	6.887	A	0.9523
1246	8.025	263.7	A	0.9523
1240	8.062	153.4	A	0.9523
1237	8.081	1323	A	0.9523
1233	8.11	2952	A	0.9523
1231	8.125	204.4	A	0.9523
1226	8.154	1155	A	0.9523
1218	8.213	16.14	A	0.9523
1206	8.295	53.54	A	0.9523
1204	8.307	13.99	A	0.9523
1199	8.343	382.5	A	0.9523
1196	8.361	23.3	A	0.9523
1189	8.408	0.2328	A	0.9523
1186	8.434	133.1	A	0.9523
1178	8.488	3.178	A	0.9523
1166	8.573	35.04	A	0.9523
1146	8.729	17.82	A	0.9523
1131	8.842	0.8098	A	0.9523
1120	8.928	31.18	A	0.9523
1115	8.965	13.47	A	0.9523
1104	9.059	15.75	A	0.9523
1102	9.072	250.7	A	0.9523
1101	9.081	31.38	A	0.9523
1098	9.105	394.1	A	0.9523
1089	9.182	1.923	A	0.9523
1085	9.214	49.46	A	0.9523
1066	9.377	10.15	A	0.9523
1062	9.413	4.571	A	0.9563
1061	9.426	76.74	A	0.9563
1053	9.5	1.46	A	0.9563
1052	9.503	1.693	A	0.9563
1042	9.596	97.16	A	0.9563
1017	9.832	15.69	A	0.9563
1010	9.904	4.198	A	0.9563
998.3	10.02	6.817	A	0.9563
997.9	10.02	0.0767	A	0.9563
994.9	10.05	84.69	A	0.9563
993.3	10.07	0.1937	A	0.9563
991	10.09	1.608	A	0.9563
990	10.1	11.63	A	0.9563
989.1	10.11	0.0011	A	0.9563
986.5	10.14	0.1284	A	0.9563
980.5	10.2	0.0194	A	0.9563
979.9	10.21	0.0486	A	0.9563
978.8	10.22	0.2856	A	0.9563
958.4	10.43	0.2208	A	0.9563
946.4	10.57	1.49	A	0.9563
944.5	10.59	0.5048	A	0.9563
943.2	10.6	49.9	A	0.9563
938.4	10.66	0.0231	A	0.9563
905.5	11.04	0.1111	A	0.9563
901	11.1	0.0311	A	0.9563
899.3	11.12	0.4649	A	0.9563
894.8	11.18	0.2737	A	0.9563
870.2	11.49	0.5021	A	0.9563
868	11.52	81.56	A	0.9563
865.6	11.55	0.8544	A	0.9563
863.2	11.59	0.0659	A	0.9563
862.4	11.6	13.01	A	0.9563
861.1	11.61	0.0323	A	0.9563
856.9	11.67	30.42	A	0.9563
853.2	11.72	3.767	A	0.9563
849.9	11.77	15.44	A	0.9563
842.5	11.87	1.341	A	0.9563
823.4	12.14	0.1077	A	0.9563
819.9	12.2	0.3683	A	0.9563
815.6	12.26	11.69	A	0.9563
814.1	12.28	109	A	0.9563
794	12.59	48.4	A	0.9563
791.4	12.64	65.4	A	0.9563
789.4	12.67	0.6814	A	0.9563
783.7	12.76	46.42	A	0.9563
776.6	12.88	29.3	A	0.9563
767.2	13.03	2.154	A	0.9563
766.8	13.04	348.7	A	0.9563
762.8	13.11	0.1478	A	0.9563
758.6	13.18	108.7	A	0.9563
755.2	13.24	75.2	A	0.9563
749.5	13.34	1.984	A	0.9563
745.7	13.41	0.4242	A	0.9563
738.1	13.55	13.5	A	0.9563
732.5	13.65	0.078	A	0.9563
721.2	13.86	27.24	A	0.9563
720.6	13.88	1.993	A	0.9563
712.3	14.04	17.32	A	0.9563
708.1	14.12	164.7	A	0.9563
707.6	14.13	3.887	A	0.9563
702.3	14.24	40.39	A	0.9563
695.9	14.37	0.3717	A	0.9563
690.3	14.49	15.82	A	0.9563
687.7	14.54	11.84	A	0.9563
683.7	14.63	2.238	A	0.9563
673.7	14.84	0.6094	A	0.9563
663	15.08	0.1546	A	0.9563
661	15.13	13.03	A	0.9563
658.2	15.19	3.345	A	0.9563
640.2	15.62	41.44	A	0.9563
631.4	15.84	5.054	A	0.9563
628.5	15.91	3.604	A	0.9563
626	15.97	30.9	A	0.9563
622.3	16.07	9.79	A	0.9563
621.9	16.08	0.1661	A	0.9563
613.6	16.3	0.4078	A	0.9563
605.6	16.51	0.1683	A	0.9563
603.4	16.57	3.117	A	0.9563
602.8	16.59	2.045	A	0.9563
580	17.24	1.165	A	0.9563
555.5	18	11.18	A	0.9563
552.5	18.1	24.35	A	0.9563
549.8	18.19	1.569	A	0.9563
544.6	18.36	4.376	A	0.9563
537.1	18.62	0.6217	A	0.9563
534.4	18.71	1.232	A	0.9563
527.3	18.97	1.981	A	0.9563
522.4	19.14	0.3393	A	0.9563
515.7	19.39	0.3587	A	0.9563
503	19.88	8.722	A	0.9563
494.2	20.23	0.2805	A	0.9563
493.4	20.27	0.2826	A	0.9563
474.7	21.06	0.3534	A	0.9563
472.1	21.18	18.12	A	0.9563
461.9	21.65	0.1383	A	0.9563
458.3	21.82	8.411	A	0.9563
441.6	22.65	0.0957	A	0.9563
436.9	22.89	1.763	A	0.9563
436	22.94	1.187	A	0.9563
428.9	23.32	0.8548	A	0.9563
426.1	23.47	2.303	A	0.9563
417.6	23.94	6.561	A	0.9563
409.7	24.41	5.482	A	0.9563
408.1	24.5	6.319	A	0.9563
406.5	24.6	1.976	A	0.9563
403.6	24.78	39.37	A	0.9563
396.7	25.21	0.9546	A	0.9563
389.5	25.67	2.577	A	0.9563
369.5	27.06	27.63	A	0.9563
357	28.01	4.036	A	0.9563
333	30.03	0.063	A	0.9563
331	30.21	1.662	A	0.9563
309.4	32.32	0.3849	A	0.9563
303.2	32.98	39.02	A	0.9563
299.5	33.39	0.6408	A	0.9563
289.1	34.59	0.9286	A	0.9563
285.5	35.03	10.57	A	0.9563
268.3	37.27	0.0761	A	0.9563
258.5	38.69	9.768	A	0.9563
228.4	43.78	1.974	A	0.9563
225.2	44.41	10.88	A	0.9563
219.6	45.53	9.873	A	0.9563
206.1	48.53	1.722	A	0.9563
185.5	53.91	0.1598	A	0.9563
177.2	56.44	3.429	A	0.9563
167.7	59.63	12.34	A	0.9563
139.2	71.85	0.0986	A	0.9563
131	76.32	0.0725	A	0.9563
125.1	79.95	0.2299	A	0.9563
122	81.96	1.192	A	0.9563
120.4	83.05	0.7393	A	0.9563
110.9	90.19	1.167	A	0.9563
103.4	96.74	0.8817	A	0.9563
88.67	112.8	0.3866	A	0.9563
72.76	137.4	1.032	A	0.9563
69.88	143.1	0.0086	A	0.9563
67.89	147.3	1.575	A	0.9563
60.33	165.8	0.0857	A	0.9563
41.11	243.3	0.0168	A	0.9563
36.56	273.5	0.1008	A	0.9563
24.98	400.4	0.0658	A	0.9563
14.61	684.3	0.0157	A	0.9563
12.82	780.1	0.0054	A	0.9563
6.45	1550	0.0002	A	0.9563
4.423	2261	0.004	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