NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3127	3.198	13.6	A'	0.9595
3112	3.214	45.6	A'	0.9595
3106	3.219	19.7	A'	0.9595
3104	3.221	39.9	A'	0.9595
3095	3.231	10.2	A'	0.9595
3091	3.235	1.87	A'	0.9595
3088	3.238	16.7	A'	0.9595
3081	3.245	1.54	A'	0.9595
3077	3.25	47.7	A'	0.9595
3075	3.252	29.2	A'	0.9595
3072	3.255	56.8	A'	0.9595
3070	3.258	77.4	A'	0.9595
3069	3.258	16.4	A'	0.9595
3061	3.267	6.59	A'	0.9595
3059	3.269	1.46	A'	0.9595
3058	3.27	0.802	A'	0.9595
3051	3.278	4.06	A'	0.9595
3049	3.28	9.14	A'	0.9595
3048	3.281	1.45	A'	0.9595
3045	3.284	7.75	A'	0.9595
1606	6.227	3.21	A'	0.9523
1600	6.251	0.251	A'	0.9523
1593	6.279	0.581	A'	0.9523
1590	6.289	0.135	A'	0.9523
1585	6.308	0.913	A'	0.9523
1585	6.31	0.156	A'	0.9523
1574	6.355	0.32	A'	0.9523
1556	6.428	0.119	A'	0.9523
1545	6.473	0.0696	A'	0.9523
1536	6.513	0.241	A'	0.9523
1516	6.596	3.38	A'	0.9523
1500	6.669	21.4	A'	0.9523
1485	6.732	35.5	A'	0.9523
1482	6.746	11.6	A'	0.9523
1463	6.836	3.1	A'	0.9523
1448	6.904	0.378	A'	0.9523
1442	6.935	10	A'	0.9523
1439	6.948	2.93	A'	0.9523
1431	6.989	45.1	A'	0.9523
1421	7.04	0.503	A'	0.9523
1415	7.067	7.21	A'	0.9523
1410	7.092	1.54	A'	0.9523
1378	7.256	6.62	A'	0.9523
1363	7.339	1.03	A'	0.9523
1335	7.492	1.16	A'	0.9523
1332	7.509	1.66	A'	0.9523
1321	7.571	4.97	A'	0.9523
1316	7.596	0.491	A'	0.9523
1312	7.624	0.464	A'	0.9523
1303	7.673	0.61	A'	0.9523
1301	7.684	0.904	A'	0.9523
1288	7.765	4.41	A'	0.9523
1286	7.777	1.1	A'	0.9523
1277	7.83	1.27	A'	0.9523
1260	7.934	3.51	A'	0.9523
1249	8.007	1.72	A'	0.9523
1233	8.109	0.209	A'	0.9523
1227	8.148	4.57	A'	0.9523
1215	8.227	3.09	A'	0.9523
1206	8.291	6.98	A'	0.9523
1201	8.324	0.329	A'	0.9523
1199	8.337	1.46	A'	0.9523
1184	8.445	1.28	A'	0.9523
1180	8.474	4.76	A'	0.9523
1178	8.491	0.245	A'	0.9523
1169	8.552	0.0898	A'	0.9523
1152	8.68	0.741	A'	0.9523
1129	8.861	0.0871	A'	0.9523
1121	8.917	0.259	A'	0.9523
1101	9.086	0.0437	A'	0.9523
1099	9.098	0.228	A'	0.9523
1060	9.435	2	A'	0.9563
1053	9.501	3.01	A'	0.9563
1040	9.619	3.88	A'	0.9563
1030	9.709	1.42	A'	0.9563
1005	9.955	1.06	A'	0.9563
996.5	10.04	0.477	A'	0.9563
985.4	10.15	0.0119	A"	0.9563
982.8	10.18	0.0038	A"	0.9563
978.7	10.22	0.0009	A"	0.9563
974.3	10.26	0.0731	A"	0.9563
971.1	10.3	0.004	A"	0.9563
958.4	10.43	1.28	A'	0.9563
941.6	10.62	5.06	A"	0.9563
939.8	10.64	2.13	A"	0.9563
930.8	10.74	0.026	A"	0.9563
910.9	10.98	1.55	A'	0.9563
900	11.11	42.1	A"	0.9563
882.9	11.33	5.07	A"	0.9563
872.1	11.47	37.8	A"	0.9563
867.7	11.53	2.33	A'	0.9563
866.5	11.54	1.31	A"	0.9563
862.1	11.6	0.0511	A"	0.9563
857.4	11.66	0.0173	A"	0.9563
849.6	11.77	3.01	A"	0.9563
838.6	11.93	4.62	A'	0.9563
812.3	12.31	14.3	A"	0.9563
792.8	12.61	28.7	A"	0.9563
786.3	12.72	0.261	A'	0.9563
779	12.84	0.391	A"	0.9563
771.7	12.96	1.69	A'	0.9563
771.4	12.96	4.95	A"	0.9563
764.3	13.08	0.0017	A"	0.9563
754.9	13.25	73.6	A"	0.9563
750.3	13.33	3.31	A"	0.9563
742.8	13.46	34.1	A"	0.9563
735.8	13.59	1.81	A'	0.9563
720.6	13.88	0.589	A'	0.9563
715.5	13.98	23.8	A"	0.9563
704.1	14.2	8.1	A"	0.9563
700.9	14.27	1.53	A'	0.9563
681.2	14.68	1.28	A"	0.9563
679.7	14.71	0.545	A'	0.9563
657.6	15.21	2.61	A'	0.9563
628.7	15.91	2.53	A'	0.9563
624.8	16.01	2.18	A"	0.9563
611.7	16.35	2.96	A'	0.9563
607.8	16.45	0.778	A'	0.9563
568.9	17.58	11	A'	0.9563
567.8	17.61	0.0464	A"	0.9563
562.9	17.77	0.085	A'	0.9563
555.9	17.99	0.276	A"	0.9563
544.7	18.36	4.22	A"	0.9563
536.2	18.65	0.581	A'	0.9563
535.4	18.68	0.0704	A"	0.9563
509.9	19.61	0.0027	A"	0.9563
500.9	19.96	2.98	A'	0.9563
457.6	21.85	0.423	A'	0.9563
457.2	21.87	0.0031	A"	0.9563
447.2	22.36	1.39	A'	0.9563
429.8	23.27	12.6	A"	0.9563
424	23.59	0.0764	A"	0.9563
410.2	24.38	0.0098	A"	0.9563
408	24.51	0.0084	A"	0.9563
404.2	24.74	0.559	A'	0.9563
378	26.45	0.571	A'	0.9563
347.2	28.8	2.62	A'	0.9563
343.5	29.11	0.97	A"	0.9563
316.7	31.57	0.169	A"	0.9563
295.3	33.87	0.0504	A'	0.9563
271.6	36.82	0.0315	A"	0.9563
258.8	38.64	0.0145	A'	0.9563
254.7	39.26	1	A"	0.9563
203.2	49.22	0.0052	A"	0.9563
197.6	50.6	0.258	A'	0.9563
188.4	53.07	1.23	A"	0.9563
141.9	70.46	0.128	A'	0.9563
136.8	73.09	0	A"	0.9563
128.2	78.03	0.0194	A"	0.9563
87.87	113.8	0.822	A"	0.9563
79.62	125.6	0.289	A"	0.9563
59.15	169.1	0.3	A"	0.9563
58.21	171.8	0.0395	A'	0.9563
45.57	219.5	0.021	A"	0.9563
27.85	359	0.0456	A"	0.9563
13.04	766.7	0.0057	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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