NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3116	3.209	37.2	A'	0.9595
3106	3.22	35.1	A'	0.9595
3095	3.231	3.97	A'	0.9595
3094	3.232	0.388	A'	0.9595
3084	3.242	19.9	A'	0.9595
3083	3.243	90.9	A'	0.9595
3078	3.249	35.4	A'	0.9595
3071	3.256	18.7	A'	0.9595
3069	3.259	39.7	A'	0.9595
3061	3.267	17.8	A'	0.9595
3055	3.274	37.2	A'	0.9595
3054	3.275	12.1	A'	0.9595
3053	3.275	1.87	A'	0.9595
3050	3.278	8.4	A'	0.9595
3050	3.279	0.983	A'	0.9595
3049	3.28	17.3	A'	0.9595
3048	3.281	17.1	A'	0.9595
3046	3.283	4.82	A'	0.9595
3045	3.284	0.967	A'	0.9595
3044	3.285	0.62	A'	0.9595
1612	6.202	6	A'	0.9523
1605	6.231	2.87	A'	0.9523
1595	6.27	1.65	A'	0.9523
1592	6.283	2.11	A'	0.9523
1587	6.303	1.92	A'	0.9523
1576	6.344	0.503	A'	0.9523
1561	6.405	1.91	A'	0.9523
1544	6.477	0.0719	A'	0.9523
1534	6.518	3.01	A'	0.9523
1522	6.571	1.09	A'	0.9523
1512	6.612	0.562	A'	0.9523
1505	6.646	1.24	A'	0.9523
1494	6.691	0.259	A'	0.9523
1486	6.73	3.88	A'	0.9523
1460	6.852	26.2	A'	0.9523
1450	6.896	2.19	A'	0.9523
1441	6.941	7.09	A'	0.9523
1426	7.012	3.07	A'	0.9523
1421	7.039	5.36	A'	0.9523
1417	7.055	0.122	A'	0.9523
1388	7.203	0.741	A'	0.9523
1385	7.22	0.777	A'	0.9523
1379	7.253	0.0715	A'	0.9523
1363	7.337	0.215	A'	0.9523
1361	7.346	1.5	A'	0.9523
1348	7.42	1.61	A'	0.9523
1335	7.49	1.31	A'	0.9523
1327	7.534	12.4	A'	0.9523
1326	7.544	1.13	A'	0.9523
1306	7.658	0.104	A'	0.9523
1299	7.697	1.52	A'	0.9523
1286	7.777	1.31	A'	0.9523
1280	7.811	4.88	A'	0.9523
1278	7.825	9.93	A'	0.9523
1267	7.893	2.17	A'	0.9523
1261	7.931	14.3	A'	0.9523
1239	8.069	0.272	A'	0.9523
1232	8.114	2.76	A'	0.9523
1232	8.118	0.136	A'	0.9523
1214	8.238	1.22	A'	0.9523
1203	8.315	2.87	A'	0.9523
1195	8.371	0.0048	A'	0.9523
1191	8.4	0.473	A'	0.9523
1185	8.441	0.0873	A'	0.9523
1180	8.475	1.56	A'	0.9523
1170	8.545	0.955	A'	0.9523
1166	8.575	0.0472	A'	0.9523
1152	8.682	2.93	A'	0.9523
1135	8.809	0.0549	A'	0.9523
1129	8.856	5.12	A'	0.9523
1119	8.936	3.18	A'	0.9523
1065	9.394	0.327	A'	0.9523
1037	9.644	0.556	A'	0.9563
1025	9.756	4.11	A'	0.9563
992.4	10.08	1.91	A'	0.9563
987.2	10.13	0.0001	A"	0.9563
985.9	10.14	0.124	A"	0.9563
969.9	10.31	1.22	A"	0.9563
958.6	10.43	3.83	A"	0.9563
958.2	10.44	1.45	A"	0.9563
947.1	10.56	0.182	A"	0.9563
937.8	10.66	3.2	A"	0.9563
918.9	10.88	1.22	A'	0.9563
915.5	10.92	2.36	A"	0.9563
911.1	10.98	98.5	A"	0.9563
910.5	10.98	1.24	A'	0.9563
892	11.21	0.0166	A"	0.9563
875.6	11.42	0.0024	A"	0.9563
868.9	11.51	0.5	A'	0.9563
864.7	11.56	4.05	A"	0.9563
861	11.61	9.33	A'	0.9563
859.5	11.63	0.393	A"	0.9563
850.7	11.76	9.55	A'	0.9563
833.5	12	0.539	A"	0.9563
831.5	12.03	2.07	A"	0.9563
828.9	12.06	2.98	A'	0.9563
820	12.2	25.7	A"	0.9563
817.7	12.23	37.2	A"	0.9563
816.9	12.24	4.81	A'	0.9563
791.7	12.63	22.9	A"	0.9563
776.2	12.88	4.25	A"	0.9563
761.3	13.14	1.03	A'	0.9563
757.7	13.2	0.0275	A"	0.9563
749.3	13.35	45.9	A"	0.9563
742.4	13.47	0.216	A'	0.9563
741.8	13.48	0.0116	A"	0.9563
738	13.55	5.61	A'	0.9563
736.6	13.58	31.7	A"	0.9563
734.6	13.61	6.82	A"	0.9563
716.5	13.96	1.58	A'	0.9563
707.2	14.14	0.112	A"	0.9563
681.1	14.68	0.15	A"	0.9563
675	14.81	12.4	A'	0.9563
647.6	15.44	0.681	A'	0.9563
638.3	15.67	0.918	A'	0.9563
617.8	16.19	2.06	A'	0.9563
613.5	16.3	0.241	A"	0.9563
583.3	17.14	2.27	A"	0.9563
580.3	17.23	1.22	A'	0.9563
560.7	17.83	0.0757	A'	0.9563
537.8	18.6	0.857	A'	0.9563
535.2	18.68	0.177	A"	0.9563
528.1	18.94	1.81	A"	0.9563
517.6	19.32	22.5	A'	0.9563
511.8	19.54	0.0004	A"	0.9563
500.2	19.99	5.3	A'	0.9563
493.6	20.26	0.39	A'	0.9563
467.6	21.39	0.523	A"	0.9563
465.5	21.48	0.191	A'	0.9563
462.9	21.6	8.65	A"	0.9563
458.2	21.83	0.702	A"	0.9563
454.2	22.02	9.65	A"	0.9563
450.2	22.21	4.25	A'	0.9563
400.8	24.95	2.79	A"	0.9563
399.6	25.03	0.107	A'	0.9563
388.1	25.77	0.0906	A"	0.9563
353	28.33	0.2	A"	0.9563
323.2	30.94	1.1	A'	0.9563
317.2	31.52	0.443	A"	0.9563
307.6	32.51	1.12	A'	0.9563
283.2	35.31	0.591	A"	0.9563
253.8	39.4	2.42	A"	0.9563
229.9	43.49	0.372	A'	0.9563
213.1	46.93	2.26	A"	0.9563
199.6	50.1	0.0004	A"	0.9563
179.5	55.71	0.0441	A"	0.9563
175.2	57.08	0.224	A'	0.9563
139.6	71.62	0.287	A'	0.9563
123.7	80.86	0.0003	A"	0.9563
110.1	90.85	0.0009	A"	0.9563
95.52	104.7	0.197	A"	0.9563
60.98	164	0.116	A"	0.9563
58.55	170.8	0.144	A'	0.9563
44.36	225.4	0.0416	A"	0.9563
30.22	330.9	0.019	A"	0.9563
18.34	545.3	0.0857	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