NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3165	3.16	8.335	A	0.9595
3143	3.182	5.67	B	0.9595
3135	3.19	37.9	A	0.9595
3128	3.197	86.48	B	0.9595
3126	3.199	0.2079	A	0.9595
3125	3.2	58.15	B	0.9595
3123	3.202	29.2	A	0.9595
3123	3.202	8.61	B	0.9595
3113	3.212	1.052	A	0.9595
3108	3.218	0.0942	B	0.9595
3107	3.219	5.136	A	0.9595
3104	3.221	2.051	B	0.9595
3104	3.222	6.004	A	0.9595
3102	3.224	1.818	B	0.9595
3099	3.227	7.319	A	0.9595
3098	3.228	2.008	B	0.9595
3085	3.241	20.22	A	0.9595
3085	3.241	18.67	B	0.9595
3084	3.242	23.81	A	0.9595
3084	3.243	21.04	B	0.9595
3079	3.248	0.1831	A	0.9595
3079	3.248	19.02	B	0.9595
3072	3.255	0.3283	A	0.9595
3072	3.255	0.0305	B	0.9595
1586	6.306	0.3385	A	0.9523
1584	6.311	13.29	B	0.9523
1581	6.324	24.28	A	0.9523
1573	6.357	16.76	A	0.9523
1572	6.361	194.3	B	0.9523
1565	6.39	7.099	A	0.9523
1561	6.405	348	B	0.9523
1556	6.426	235.6	B	0.9523
1553	6.439	0.8273	A	0.9523
1552	6.444	27.06	B	0.9523
1548	6.461	0.5354	A	0.9523
1545	6.474	383.2	B	0.9523
1530	6.537	32.81	A	0.9523
1517	6.592	0.1841	B	0.9523
1513	6.61	29.88	B	0.9523
1512	6.612	7.003	A	0.9523
1496	6.685	9.715	A	0.9523
1486	6.731	6.438	A	0.9523
1484	6.736	36.1	B	0.9523
1478	6.767	473	B	0.9523
1474	6.786	0.7653	A	0.9523
1471	6.799	15.81	B	0.9523
1462	6.842	136.1	B	0.9523
1457	6.861	18.26	A	0.9523
1452	6.889	39.27	A	0.9523
1447	6.909	1107	B	0.9523
1438	6.955	25.1	B	0.9523
1437	6.958	46.84	A	0.9523
1415	7.067	0.7541	A	0.9523
1414	7.072	47.69	B	0.9523
1405	7.116	3.331	B	0.9523
1397	7.158	10.73	A	0.9523
1384	7.223	97.17	B	0.9523
1378	7.258	6.883	A	0.9523
1363	7.334	1.802	B	0.9523
1363	7.337	86.74	A	0.9523
1357	7.371	49.57	A	0.9523
1352	7.397	54.88	B	0.9523
1338	7.471	140.9	A	0.9523
1338	7.473	104.4	B	0.9523
1329	7.523	1.85	A	0.9523
1327	7.538	1.855	B	0.9523
1321	7.569	0.6586	B	0.9523
1319	7.582	8.743	A	0.9523
1314	7.611	1.189	A	0.9523
1309	7.639	15.58	A	0.9523
1308	7.647	54.35	B	0.9523
1305	7.665	7.889	B	0.9523
1304	7.668	107	A	0.9523
1301	7.686	471.6	B	0.9523
1280	7.814	27.6	A	0.9523
1273	7.856	27.42	A	0.9523
1269	7.883	18.47	B	0.9523
1266	7.901	7.998	A	0.9523
1263	7.92	459.7	B	0.9523
1256	7.959	78.13	A	0.9523
1253	7.98	736.8	B	0.9523
1245	8.032	105.2	A	0.9523
1240	8.065	1.282	A	0.9523
1238	8.078	337.9	B	0.9523
1220	8.198	12.39	B	0.9523
1217	8.219	21.02	A	0.9523
1210	8.264	397.2	B	0.9523
1210	8.266	2.347	A	0.9523
1191	8.396	308.5	B	0.9523
1189	8.411	0.6146	A	0.9523
1186	8.435	54.79	B	0.9523
1177	8.497	0.8238	A	0.9523
1173	8.524	2.397	B	0.9523
1146	8.725	0.2257	A	0.9523
1135	8.812	12.83	A	0.9523
1116	8.958	0.0548	B	0.9523
1109	9.014	5.163	A	0.9523
1107	9.031	32.12	B	0.9523
1107	9.032	0.0075	A	0.9523
1106	9.041	215.3	B	0.9523
1088	9.195	6.732	A	0.9523
1086	9.207	27.03	B	0.9523
1077	9.287	0.0175	B	0.9523
1061	9.424	0.8443	A	0.9563
1057	9.458	0.0144	A	0.9563
1056	9.467	1.095	B	0.9563
1035	9.666	5.768	A	0.9563
1026	9.746	2.342	B	0.9563
1008	9.925	2.999	B	0.9563
995.5	10.05	0.1194	A	0.9563
995.4	10.05	0.1447	B	0.9563
993.2	10.07	2.511	A	0.9563
992.1	10.08	1.229	B	0.9563
989.6	10.1	0.0007	A	0.9563
988.9	10.11	0.4294	B	0.9563
984.6	10.16	0.0002	A	0.9563
983.6	10.17	0.2463	B	0.9563
959.3	10.42	0.0051	A	0.9563
945.3	10.58	1.567	B	0.9563
944.8	10.58	0.0084	A	0.9563
936	10.68	0.4536	A	0.9563
906.9	11.03	0.1013	B	0.9563
905.7	11.04	0.0093	A	0.9563
896.9	11.15	0.174	B	0.9563
896.4	11.16	0.0045	A	0.9563
888.7	11.25	11.68	B	0.9563
879	11.38	23.56	A	0.9563
870.5	11.49	22.74	B	0.9563
861.4	11.61	0.2824	A	0.9563
861.1	11.61	27.52	B	0.9563
860.6	11.62	34.4	B	0.9563
853.5	11.72	0.0065	A	0.9563
844.4	11.84	9.704	A	0.9563
826.4	12.1	10.45	B	0.9563
824.2	12.13	6.371	B	0.9563
821.9	12.17	0.0703	A	0.9563
814.4	12.28	0.1217	A	0.9563
811.2	12.33	0.7436	B	0.9563
799.1	12.51	0.1174	A	0.9563
787	12.71	144	B	0.9563
767	13.04	0.9777	A	0.9563
765.3	13.07	31.39	B	0.9563
762.2	13.12	24.07	A	0.9563
760.8	13.14	12.57	A	0.9563
758	13.19	5.302	B	0.9563
756.6	13.22	115.9	B	0.9563
754.6	13.25	0.4306	A	0.9563
749.5	13.34	16.89	B	0.9563
742.9	13.46	0.0621	A	0.9563
740.7	13.5	24.55	B	0.9563
730.3	13.69	30.43	B	0.9563
728.7	13.72	3.286	B	0.9563
727.9	13.74	0.0095	A	0.9563
716.6	13.95	55.86	B	0.9563
705.1	14.18	0.0055	A	0.9563
699.8	14.29	5.672	B	0.9563
688.8	14.52	2.536	A	0.9563
683.4	14.63	1.47	A	0.9563
673.7	14.84	0.0762	A	0.9563
663.2	15.08	0.0153	B	0.9563
657	15.22	7.371	A	0.9563
639.5	15.64	14.5	B	0.9563
633.9	15.78	0.7064	A	0.9563
633.8	15.78	1.147	B	0.9563
631.6	15.83	0.0052	A	0.9563
622.3	16.07	1.724	B	0.9563
621.8	16.08	0.3959	A	0.9563
619.2	16.15	0.7039	B	0.9563
589.6	16.96	0.0811	A	0.9563
588.9	16.98	3.376	B	0.9563
584.5	17.11	40.53	B	0.9563
584.3	17.12	0.1207	A	0.9563
574	17.42	0.4403	B	0.9563
569.7	17.55	1.928	A	0.9563
553.3	18.07	12.27	B	0.9563
544.6	18.36	0.0648	A	0.9563
536.1	18.65	1.67	B	0.9563
534.8	18.7	1.107	A	0.9563
528.2	18.93	0.0023	A	0.9563
526	19.01	2.923	B	0.9563
521.5	19.17	0.0493	B	0.9563
505.9	19.77	1.398	A	0.9563
489.5	20.43	0.7233	A	0.9563
485.8	20.59	0.6962	B	0.9563
483.8	20.67	0.0318	A	0.9563
470.2	21.27	0.9037	B	0.9563
465.3	21.49	0.0156	B	0.9563
463.4	21.58	0.1675	B	0.9563
453.4	22.05	0.0262	A	0.9563
439	22.78	3.313	B	0.9563
431.1	23.2	0.2437	A	0.9563
430.7	23.22	3.393	B	0.9563
424.9	23.54	0.3695	A	0.9563
399.9	25	0.0278	A	0.9563
370.5	26.99	0.079	A	0.9563
365.5	27.36	0.1974	B	0.9563
361.1	27.69	18.65	B	0.9563
335.3	29.82	0.0049	A	0.9563
327.9	30.5	38.83	B	0.9563
325.2	30.75	8.03	B	0.9563
323.7	30.9	0.9682	A	0.9563
310.8	32.17	0.822	A	0.9563
303.1	32.99	1.748	B	0.9563
299	33.44	0.9296	B	0.9563
295.9	33.8	0.0029	A	0.9563
269.4	37.12	0.0348	A	0.9563
262.7	38.06	20.14	B	0.9563
255.1	39.19	0.1112	B	0.9563
240.5	41.59	1.225	A	0.9563
219.3	45.61	0.0257	A	0.9563
208.3	48.01	0.3666	A	0.9563
190.4	52.52	0.2436	B	0.9563
172.6	57.94	0.0109	A	0.9563
163.9	61.01	2.768	B	0.9563
146.3	68.36	3.845	B	0.9563
125.3	79.81	0.4075	B	0.9563
124.4	80.4	0.0145	A	0.9563
111.6	89.59	0	A	0.9563
109.4	91.38	1.372	B	0.9563
96.3	103.8	0.0067	A	0.9563
82.08	121.8	0.4888	A	0.9563
72.66	137.6	0.6444	B	0.9563
59.71	167.5	0.0384	A	0.9563
43.47	230.1	0.4057	B	0.9563
37.02	270.1	0.7367	B	0.9563
18.41	543.3	0.0058	A	0.9563
12.18	820.8	0.0146	B	0.9563
6.691	1495	0.005	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