NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3119	3.206	21.4	A'	0.9595
3114	3.211	43	A'	0.9595
3111	3.214	18.8	A'	0.9595
3102	3.223	9.16	A'	0.9595
3095	3.231	2.23	A'	0.9595
3092	3.234	14.9	A'	0.9595
3089	3.237	18	A'	0.9595
3082	3.244	22.2	A'	0.9595
3080	3.247	26.9	A'	0.9595
3077	3.25	36.9	A'	0.9595
3077	3.25	36.4	A'	0.9595
3070	3.258	56.4	A'	0.9595
3061	3.267	18.3	A'	0.9595
3061	3.267	6.67	A'	0.9595
3055	3.273	18.5	A'	0.9595
3054	3.274	16.3	A'	0.9595
3051	3.278	4.28	A'	0.9595
3050	3.279	0.469	A'	0.9595
3048	3.281	6.76	A'	0.9595
3045	3.284	5.51	A'	0.9595
1605	6.23	4.94	A'	0.9523
1599	6.255	0.995	A'	0.9523
1597	6.262	0.268	A'	0.9523
1591	6.284	2.19	A'	0.9523
1589	6.293	0.358	A'	0.9523
1585	6.31	1.26	A'	0.9523
1576	6.345	0.808	A'	0.9523
1554	6.435	4.77	A'	0.9523
1540	6.494	1.35	A'	0.9523
1534	6.52	2.66	A'	0.9523
1511	6.616	1.39	A'	0.9523
1507	6.634	4.56	A'	0.9523
1493	6.697	12.2	A'	0.9523
1480	6.756	2.94	A'	0.9523
1462	6.842	15.4	A'	0.9523
1460	6.851	16.2	A'	0.9523
1440	6.943	0.181	A'	0.9523
1432	6.982	21.8	A'	0.9523
1426	7.011	5.35	A'	0.9523
1419	7.045	1.91	A'	0.9523
1415	7.066	1.65	A'	0.9523
1400	7.145	0.54	A'	0.9523
1371	7.292	2.12	A'	0.9523
1364	7.332	0.207	A'	0.9523
1353	7.389	0.251	A'	0.9523
1342	7.451	3.86	A'	0.9523
1336	7.487	0.692	A'	0.9523
1330	7.519	1.21	A'	0.9523
1321	7.567	2.92	A'	0.9523
1307	7.65	0.108	A'	0.9523
1296	7.718	1.97	A'	0.9523
1288	7.767	4.98	A'	0.9523
1274	7.847	3.33	A'	0.9523
1271	7.869	6.04	A'	0.9523
1259	7.94	6.72	A'	0.9523
1249	8.009	3.65	A'	0.9523
1239	8.072	1.72	A'	0.9523
1227	8.147	1.18	A'	0.9523
1224	8.17	0.863	A'	0.9523
1222	8.184	8.55	A'	0.9523
1203	8.314	1.1	A'	0.9523
1193	8.381	0.604	A'	0.9523
1190	8.401	0.771	A'	0.9523
1180	8.478	1.2	A'	0.9523
1173	8.527	3.21	A'	0.9523
1165	8.583	4.62	A'	0.9523
1162	8.603	0.748	A'	0.9523
1150	8.694	0.71	A'	0.9523
1143	8.752	1.68	A'	0.9523
1127	8.87	0.427	A'	0.9523
1102	9.075	0.318	A'	0.9523
1061	9.422	0.113	A'	0.9523
1052	9.504	1.05	A'	0.9563
1034	9.67	1.93	A'	0.9563
1028	9.73	4.71	A'	0.9563
986.2	10.14	0.0731	A"	0.9563
985.4	10.15	0.008	A"	0.9563
972.9	10.28	0.124	A"	0.9563
967	10.34	0.608	A'	0.9563
966.2	10.35	1.3	A"	0.9563
963	10.38	0	A"	0.9563
950.5	10.52	0.0018	A"	0.9563
941.6	10.62	3.68	A"	0.9563
939.6	10.64	0.712	A"	0.9563
938	10.66	1.65	A"	0.9563
931.7	10.73	2.58	A'	0.9563
896.6	11.15	29.6	A"	0.9563
890.7	11.23	2	A'	0.9563
870.8	11.48	1.1	A'	0.9563
867.6	11.53	20.1	A"	0.9563
865.7	11.55	11.4	A"	0.9563
864.3	11.57	0.0276	A"	0.9563
859.4	11.64	3.87	A'	0.9563
848.1	11.79	17.8	A'	0.9563
836.5	11.95	1.45	A'	0.9563
828.2	12.08	9.7	A"	0.9563
821.7	12.17	21.5	A"	0.9563
811.9	12.32	0.166	A"	0.9563
804.8	12.43	64.1	A"	0.9563
797.7	12.54	34.1	A"	0.9563
782.1	12.79	1.23	A"	0.9563
774.5	12.91	10.8	A"	0.9563
773.1	12.93	0.79	A'	0.9563
770.8	12.97	5.71	A'	0.9563
753	13.28	46	A"	0.9563
743.3	13.45	28.6	A"	0.9563
741.3	13.49	2.98	A"	0.9563
722.9	13.83	1.62	A'	0.9563
714.9	13.99	2.41	A"	0.9563
707.3	14.14	0.476	A'	0.9563
693.5	14.42	3.37	A"	0.9563
682	14.66	4.79	A'	0.9563
660.5	15.14	0.0132	A"	0.9563
644.3	15.52	11.2	A'	0.9563
612.7	16.32	4.24	A'	0.9563
606.5	16.49	1.57	A"	0.9563
594.6	16.82	0.425	A"	0.9563
586	17.07	0.69	A'	0.9563
560.9	17.83	5.37	A'	0.9563
554.9	18.02	0.184	A"	0.9563
553.3	18.07	3.63	A'	0.9563
538.1	18.58	2.04	A"	0.9563
525	19.05	2.63	A"	0.9563
523.6	19.1	6.61	A'	0.9563
521.7	19.17	12.2	A'	0.9563
516.9	19.34	14.8	A'	0.9563
514.3	19.44	0.0151	A"	0.9563
495.3	20.19	2.15	A'	0.9563
488.5	20.47	1.17	A"	0.9563
469.9	21.28	0.0532	A'	0.9563
444.3	22.51	0.0105	A"	0.9563
440.4	22.71	0.857	A'	0.9563
419.7	23.82	8.5	A"	0.9563
417.2	23.97	0.508	A'	0.9563
415.4	24.08	0.252	A"	0.9563
388.2	25.76	0.439	A"	0.9563
346.2	28.89	2.02	A'	0.9563
338.9	29.51	0.645	A"	0.9563
319.8	31.27	0.711	A'	0.9563
293.7	34.05	1.71	A"	0.9563
273.5	36.56	3.16	A"	0.9563
238.8	41.87	0.0615	A'	0.9563
234.8	42.59	2.19	A"	0.9563
220.8	45.29	0.384	A"	0.9563
195.2	51.24	0.0951	A'	0.9563
186.7	53.55	0.457	A"	0.9563
154.8	64.59	0.0954	A"	0.9563
133.3	75.04	0.096	A'	0.9563
130.2	76.79	0.793	A"	0.9563
103.3	96.77	0.0001	A"	0.9563
81.51	122.7	0.328	A"	0.9563
62.26	160.6	0.0931	A'	0.9563
54.49	183.5	0.0247	A"	0.9563
49.92	200.3	0	A"	0.9563
26.89	372	0.0207	A"	0.9563
18.7	534.7	0.053	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