NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3151	3.173	9.153	A	0.9595
3149	3.176	21.87	A	0.9595
3133	3.191	99.28	A	0.9595
3132	3.193	40.75	A	0.9595
3125	3.2	16.88	A	0.9595
3124	3.201	187.7	A	0.9595
3123	3.202	54.57	A	0.9595
3123	3.202	17.51	A	0.9595
3115	3.21	2.717	A	0.9595
3112	3.214	12.52	A	0.9595
3109	3.216	3.291	A	0.9595
3106	3.219	3.266	A	0.9595
3105	3.22	8.361	A	0.9595
3104	3.222	1.802	A	0.9595
3103	3.223	49.23	A	0.9595
3101	3.225	5.014	A	0.9595
3100	3.226	1.451	A	0.9595
3099	3.227	11.25	A	0.9595
3088	3.238	37.2	A	0.9595
3085	3.241	56.97	A	0.9595
3083	3.244	14.16	A	0.9595
3082	3.244	6.851	A	0.9595
3079	3.248	18.27	A	0.9595
3076	3.251	13.99	A	0.9595
3075	3.252	0.7719	A	0.9595
3072	3.256	0.3687	A	0.9595
1586	6.305	2.369	A	0.9523
1585	6.308	5.712	A	0.9523
1580	6.33	200.9	A	0.9523
1579	6.334	57.84	A	0.9523
1566	6.384	311	A	0.9523
1564	6.395	153.7	A	0.9523
1561	6.406	401.3	A	0.9523
1555	6.432	1345	A	0.9523
1551	6.446	364.3	A	0.9523
1549	6.454	1097	A	0.9523
1544	6.476	1149	A	0.9523
1537	6.507	156.6	A	0.9523
1535	6.515	277.9	A	0.9523
1528	6.543	62.35	A	0.9523
1523	6.566	2.169	A	0.9523
1513	6.61	8.638	A	0.9523
1506	6.64	1.095	A	0.9523
1489	6.714	121	A	0.9523
1485	6.735	184.1	A	0.9523
1481	6.753	50.01	A	0.9523
1478	6.767	105.5	A	0.9523
1470	6.803	22.48	A	0.9523
1467	6.816	168.7	A	0.9523
1464	6.83	19.88	A	0.9523
1458	6.861	19.93	A	0.9523
1453	6.883	71.62	A	0.9523
1440	6.944	22.24	A	0.9523
1439	6.949	2.008	A	0.9523
1432	6.984	8.029	A	0.9523
1418	7.05	9.727	A	0.9523
1410	7.092	2.728	A	0.9523
1404	7.124	9.958	A	0.9523
1391	7.189	15.26	A	0.9523
1383	7.23	24.31	A	0.9523
1369	7.306	26.68	A	0.9523
1353	7.393	2.488	A	0.9523
1351	7.401	56.09	A	0.9523
1343	7.445	33.58	A	0.9523
1341	7.458	38.35	A	0.9523
1338	7.476	4.964	A	0.9523
1337	7.479	51.19	A	0.9523
1326	7.541	34.66	A	0.9523
1322	7.562	169	A	0.9523
1320	7.575	275.1	A	0.9523
1315	7.603	64.43	A	0.9523
1309	7.64	101.7	A	0.9523
1299	7.695	180	A	0.9523
1299	7.7	25.81	A	0.9523
1297	7.711	129.7	A	0.9523
1291	7.745	3.261	A	0.9523
1287	7.768	21.41	A	0.9523
1283	7.796	10.38	A	0.9523
1271	7.869	36.45	A	0.9523
1267	7.893	128	A	0.9523
1264	7.914	58.85	A	0.9523
1254	7.977	185.1	A	0.9523
1251	7.996	9.114	A	0.9523
1247	8.019	304.8	A	0.9523
1243	8.043	301.2	A	0.9523
1240	8.062	1162	A	0.9523
1233	8.108	11.62	A	0.9523
1227	8.147	2665	A	0.9523
1223	8.178	98.76	A	0.9523
1209	8.274	13.56	A	0.9523
1206	8.295	0.4999	A	0.9523
1201	8.325	244.3	A	0.9523
1189	8.411	13.74	A	0.9523
1185	8.436	63.97	A	0.9523
1177	8.498	90.14	A	0.9523
1167	8.568	14.18	A	0.9523
1149	8.7	5.13	A	0.9523
1138	8.785	121.1	A	0.9523
1118	8.945	6.531	A	0.9523
1110	9.011	40.68	A	0.9523
1108	9.027	119.4	A	0.9523
1099	9.103	317.7	A	0.9523
1090	9.178	5.258	A	0.9523
1084	9.223	61.47	A	0.9523
1084	9.229	143.2	A	0.9523
1071	9.337	21.68	A	0.9523
1061	9.421	37.45	A	0.9563
1058	9.455	2.571	A	0.9563
1051	9.518	11.36	A	0.9563
1041	9.61	3.975	A	0.9563
1017	9.83	2.427	A	0.9563
1009	9.912	1.19	A	0.9563
999.2	10.01	0.0254	A	0.9563
995.9	10.04	4.394	A	0.9563
995.4	10.05	0.1322	A	0.9563
991.8	10.08	9.925	A	0.9563
990.7	10.09	28.92	A	0.9563
985.6	10.15	0.0068	A	0.9563
985.2	10.15	0.0753	A	0.9563
979.1	10.21	0.1236	A	0.9563
978.8	10.22	0.2116	A	0.9563
962.1	10.39	0.2101	A	0.9563
957	10.45	0.0884	A	0.9563
946.7	10.56	0.325	A	0.9563
946.3	10.57	0.3166	A	0.9563
941.9	10.62	13.77	A	0.9563
903	11.07	0.358	A	0.9563
902	11.09	0.0302	A	0.9563
898	11.14	0.1143	A	0.9563
895.8	11.16	0.2234	A	0.9563
882.4	11.33	0.1796	A	0.9563
866	11.55	0.1347	A	0.9563
862.3	11.6	0.1131	A	0.9563
860.5	11.62	0.0481	A	0.9563
856.2	11.68	64.27	A	0.9563
854.6	11.7	36.6	A	0.9563
839.3	11.91	16.45	A	0.9563
823.9	12.14	4.057	A	0.9563
821.1	12.18	1.314	A	0.9563
818.7	12.21	0.0389	A	0.9563
812	12.31	0.0228	A	0.9563
807.1	12.39	3.46	A	0.9563
798	12.53	53.35	A	0.9563
796.9	12.55	60.32	A	0.9563
788.7	12.68	4.819	A	0.9563
778.5	12.85	35.17	A	0.9563
772	12.95	30.37	A	0.9563
770.7	12.97	82.09	A	0.9563
764.5	13.08	4.325	A	0.9563
755.9	13.23	117.5	A	0.9563
754.1	13.26	70.86	A	0.9563
749.4	13.34	22.6	A	0.9563
749.1	13.35	3.637	A	0.9563
742.7	13.47	0.0906	A	0.9563
734.4	13.62	0.5948	A	0.9563
730.2	13.69	3.173	A	0.9563
718.2	13.92	0.1481	A	0.9563
713.1	14.02	4.322	A	0.9563
700.4	14.28	1.747	A	0.9563
690.2	14.49	6.177	A	0.9563
689	14.51	3.543	A	0.9563
688.2	14.53	10.7	A	0.9563
687	14.56	0.6018	A	0.9563
679.6	14.72	115.6	A	0.9563
656.8	15.23	7.606	A	0.9563
647.7	15.44	0.1209	A	0.9563
635.5	15.73	0.7578	A	0.9563
633.9	15.78	113.6	A	0.9563
628.9	15.9	0.0077	A	0.9563
624.1	16.02	1.468	A	0.9563
622.7	16.06	11.24	A	0.9563
618.7	16.16	3.844	A	0.9563
615.1	16.26	3.36	A	0.9563
613.3	16.3	0.0036	A	0.9563
592.3	16.88	4.902	A	0.9563
586.7	17.05	1.041	A	0.9563
582.2	17.18	0.4802	A	0.9563
566.2	17.66	2.409	A	0.9563
557.2	17.95	9.288	A	0.9563
553.2	18.08	0.0726	A	0.9563
539.8	18.53	0.0278	A	0.9563
534	18.73	0.9312	A	0.9563
528.8	18.91	0.0189	A	0.9563
517.5	19.33	0.2793	A	0.9563
505.7	19.77	0.2459	A	0.9563
500.4	19.99	0.9982	A	0.9563
494.7	20.22	0.5357	A	0.9563
486	20.58	0.5431	A	0.9563
479.7	20.85	0.1604	A	0.9563
470.2	21.27	1.741	A	0.9563
468.6	21.34	0.1452	A	0.9563
456.2	21.92	0.9884	A	0.9563
448.9	22.28	0.3723	A	0.9563
434.6	23.01	0.735	A	0.9563
429.9	23.26	2.477	A	0.9563
423.1	23.64	1.167	A	0.9563
421.7	23.71	1.122	A	0.9563
406.8	24.58	13.68	A	0.9563
403.9	24.76	0.3283	A	0.9563
397.6	25.15	0.5231	A	0.9563
392.9	25.45	2.845	A	0.9563
386	25.91	1.373	A	0.9563
347	28.82	2.972	A	0.9563
335.2	29.83	0.1934	A	0.9563
319	31.35	0.7495	A	0.9563
313.2	31.93	3.898	A	0.9563
311.4	32.12	0.1222	A	0.9563
307.8	32.49	21.34	A	0.9563
297.3	33.64	0.2061	A	0.9563
286.3	34.93	21.95	A	0.9563
283.4	35.29	0.5733	A	0.9563
268.3	37.27	1.816	A	0.9563
266.3	37.55	8.221	A	0.9563
240	41.66	0.4624	A	0.9563
216.6	46.17	3.581	A	0.9563
196.8	50.8	1.13	A	0.9563
171.5	58.3	0.0119	A	0.9563
149.5	66.88	0.0924	A	0.9563
146.3	68.35	0.5066	A	0.9563
138.9	71.97	0.2285	A	0.9563
131.2	76.22	0.2339	A	0.9563
123.8	80.78	2.449	A	0.9563
113.2	88.3	0.2691	A	0.9563
108	92.63	0.4804	A	0.9563
104.8	95.46	3.2	A	0.9563
72.1	138.7	0.0097	A	0.9563
68.21	146.6	0.008	A	0.9563
64.31	155.5	0.7718	A	0.9563
53.11	188.3	0.0211	A	0.9563
31.79	314.5	0.1686	A	0.9563
27.5	363.6	0.0469	A	0.9563
12.99	769.8	0.0159	A	0.9563
8.485	1179	0.0069	A	0.9563
5.287	1891	0.0093	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