NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3107	3.218	42.5	A'	0.9595
3101	3.225	19.5	A'	0.9595
3090	3.236	9.24	A'	0.9595
3084	3.243	67.3	A'	0.9595
3079	3.247	5.26	A'	0.9595
3079	3.248	56.9	A'	0.9595
3075	3.252	1.24	A'	0.9595
3069	3.258	68.9	A'	0.9595
3068	3.259	25.1	A'	0.9595
3063	3.265	6.52	A'	0.9595
3062	3.266	22.8	A'	0.9595
3055	3.273	8.2	A'	0.9595
3054	3.274	26.4	A'	0.9595
3053	3.275	3.92	A'	0.9595
3050	3.279	1.49	A'	0.9595
3050	3.279	6.92	A'	0.9595
3049	3.28	14.5	A'	0.9595
3048	3.281	9.47	A'	0.9595
3045	3.284	7.71	A'	0.9595
3044	3.285	2.06	A'	0.9595
1610	6.211	3.06	A'	0.9523
1606	6.225	0.652	A'	0.9523
1600	6.251	1.51	A'	0.9523
1595	6.268	1.81	A'	0.9523
1588	6.299	0.0122	A'	0.9523
1582	6.32	1.29	A'	0.9523
1576	6.346	9.9	A'	0.9523
1560	6.409	0.189	A'	0.9523
1538	6.503	1.1	A'	0.9523
1528	6.543	2.88	A'	0.9523
1518	6.589	2.19	A'	0.9523
1504	6.651	10.2	A'	0.9523
1483	6.742	32.3	A'	0.9523
1471	6.796	4.18	A'	0.9523
1459	6.855	2.85	A'	0.9523
1451	6.893	2.09	A'	0.9523
1438	6.952	6.44	A'	0.9523
1428	7.005	0.676	A'	0.9523
1418	7.052	7.1	A'	0.9523
1416	7.063	0.232	A'	0.9523
1406	7.113	1.42	A'	0.9523
1386	7.213	1.33	A'	0.9523
1373	7.283	0.104	A'	0.9523
1367	7.316	1.34	A'	0.9523
1353	7.391	6.26	A'	0.9523
1349	7.41	1.74	A'	0.9523
1343	7.447	1.72	A'	0.9523
1335	7.491	3.28	A'	0.9523
1323	7.56	2.09	A'	0.9523
1318	7.587	0.912	A'	0.9523
1302	7.681	0.701	A'	0.9523
1286	7.777	0.796	A'	0.9523
1280	7.815	3.69	A'	0.9523
1267	7.895	2.03	A'	0.9523
1262	7.926	5.89	A'	0.9523
1259	7.945	4.58	A'	0.9523
1248	8.01	2.83	A'	0.9523
1235	8.095	9.7	A'	0.9523
1227	8.147	2.72	A'	0.9523
1217	8.216	0.919	A'	0.9523
1196	8.363	0.137	A'	0.9523
1195	8.37	2.29	A'	0.9523
1190	8.401	0.24	A'	0.9523
1178	8.49	5.94	A'	0.9523
1174	8.518	1.03	A'	0.9523
1167	8.567	0.677	A'	0.9523
1165	8.582	1.95	A'	0.9523
1157	8.645	2.52	A'	0.9523
1142	8.758	0.445	A'	0.9523
1139	8.782	4.12	A'	0.9523
1093	9.148	0.694	A'	0.9523
1069	9.351	0.105	A'	0.9523
1031	9.698	4.21	A'	0.9563
1009	9.906	2.12	A'	0.9563
1007	9.927	0.363	A'	0.9563
987.1	10.13	0.0031	A"	0.9563
986.2	10.14	0.0852	A"	0.9563
976.9	10.24	0	A"	0.9563
969.9	10.31	1.48	A'	0.9563
965.9	10.35	0.187	A"	0.9563
956.8	10.45	0.494	A"	0.9563
953.5	10.49	5.97	A"	0.9563
941.5	10.62	3.66	A"	0.9563
910.5	10.98	35.4	A"	0.9563
904.2	11.06	0.118	A'	0.9563
902.5	11.08	32.1	A"	0.9563
900.9	11.1	38.6	A"	0.9563
895.6	11.17	5.43	A'	0.9563
881.4	11.35	20.3	A"	0.9563
870.6	11.49	0.674	A"	0.9563
863.5	11.58	1.96	A'	0.9563
863.1	11.59	4.73	A"	0.9563
847.3	11.8	12	A'	0.9563
847.1	11.8	0.544	A"	0.9563
845.4	11.83	0.111	A"	0.9563
818.5	12.22	31.6	A"	0.9563
814.9	12.27	6.04	A'	0.9563
809.6	12.35	0.153	A'	0.9563
806.1	12.41	18.5	A"	0.9563
792	12.63	0.727	A"	0.9563
777.8	12.86	0.303	A'	0.9563
770.4	12.98	0.1	A"	0.9563
765.2	13.07	3.19	A"	0.9563
755.9	13.23	2.18	A"	0.9563
755.1	13.24	0.367	A'	0.9563
748.2	13.37	51.2	A"	0.9563
742.5	13.47	37.4	A"	0.9563
734.1	13.62	0.0703	A"	0.9563
728.9	13.72	2.84	A'	0.9563
718.1	13.92	1.6	A"	0.9563
690.9	14.47	11.7	A'	0.9563
688.4	14.53	2.35	A'	0.9563
655.5	15.26	1.23	A"	0.9563
653.9	15.29	0.316	A'	0.9563
633.2	15.79	3.27	A'	0.9563
626	15.97	3.79	A"	0.9563
611.4	16.36	2.82	A'	0.9563
601.2	16.63	0.476	A'	0.9563
572.5	17.47	0.971	A"	0.9563
563.9	17.73	2.22	A'	0.9563
549.5	18.2	0.0123	A"	0.9563
534.6	18.71	0.535	A"	0.9563
530.7	18.84	0.981	A'	0.9563
528.9	18.91	0.998	A'	0.9563
525.2	19.04	0.0323	A"	0.9563
508.3	19.67	5.86	A'	0.9563
486.5	20.55	4.43	A'	0.9563
483	20.7	3.4	A"	0.9563
471.1	21.22	13.8	A"	0.9563
453.7	22.04	1.63	A"	0.9563
451.5	22.15	3.98	A'	0.9563
422.3	23.68	0.58	A'	0.9563
421.7	23.72	1.93	A"	0.9563
406.2	24.62	0.0442	A"	0.9563
399	25.06	1.38	A'	0.9563
393.5	25.41	1.81	A"	0.9563
363.6	27.5	0.433	A'	0.9563
339.1	29.49	0.334	A"	0.9563
327.3	30.55	1.27	A"	0.9563
285.2	35.06	2.22	A'	0.9563
278.2	35.95	1.35	A"	0.9563
252.4	39.63	0.374	A"	0.9563
233.8	42.78	0.0169	A'	0.9563
224.2	44.6	0.0874	A"	0.9563
206.2	48.49	1.76	A"	0.9563
193.4	51.71	0.365	A'	0.9563
166.6	60.02	0.44	A"	0.9563
138.6	72.15	0.329	A"	0.9563
130.1	76.85	0.14	A'	0.9563
108.1	92.49	0.0608	A"	0.9563
87.45	114.4	0.0307	A"	0.9563
70.09	142.7	0.383	A"	0.9563
53.88	185.6	0.0549	A'	0.9563
46.61	214.6	0.0487	A"	0.9563
26.52	377.1	0.011	A"	0.9563
22.68	441	0.099	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