NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3126	3.199	16.9	A'	0.9595
3106	3.22	32.5	A'	0.9595
3096	3.23	19.9	A'	0.9595
3094	3.232	22.5	A'	0.9595
3084	3.243	31.9	A'	0.9595
3083	3.243	86.5	A'	0.9595
3082	3.245	11.4	A'	0.9595
3074	3.253	25.8	A'	0.9595
3073	3.254	29.3	A'	0.9595
3070	3.258	8.63	A'	0.9595
3069	3.259	67.2	A'	0.9595
3068	3.26	17.2	A'	0.9595
3068	3.26	10.9	A'	0.9595
3059	3.269	0.629	A'	0.9595
3053	3.276	3.14	A'	0.9595
3052	3.276	0.302	A'	0.9595
3049	3.28	8.3	A'	0.9595
3048	3.28	5.95	A'	0.9595
3048	3.281	0.113	A'	0.9595
3045	3.284	7.94	A'	0.9595
1609	6.216	0.834	A'	0.9523
1606	6.226	2.04	A'	0.9523
1600	6.248	1.08	A'	0.9523
1591	6.285	0.0038	A'	0.9523
1584	6.315	1.17	A'	0.9523
1578	6.338	3.42	A'	0.9523
1569	6.373	0.0802	A'	0.9523
1551	6.448	0.146	A'	0.9523
1543	6.481	0.113	A'	0.9523
1536	6.509	0.704	A'	0.9523
1511	6.617	3.75	A'	0.9523
1499	6.672	45.4	A'	0.9523
1484	6.739	27.3	A'	0.9523
1470	6.803	3.47	A'	0.9523
1464	6.828	6.96	A'	0.9523
1453	6.883	0.299	A'	0.9523
1440	6.944	8.5	A'	0.9523
1435	6.968	2.51	A'	0.9523
1429	6.997	16.2	A'	0.9523
1417	7.055	12.1	A'	0.9523
1408	7.1	0.373	A'	0.9523
1378	7.256	0.391	A'	0.9523
1374	7.281	2.89	A'	0.9523
1369	7.306	4.31	A'	0.9523
1347	7.423	2.03	A'	0.9523
1344	7.441	2.55	A'	0.9523
1337	7.48	4.17	A'	0.9523
1325	7.549	2.73	A'	0.9523
1314	7.609	0.213	A'	0.9523
1311	7.626	2.81	A'	0.9523
1299	7.695	0.268	A'	0.9523
1294	7.727	3.83	A'	0.9523
1292	7.737	2.3	A'	0.9523
1280	7.813	4.48	A'	0.9523
1266	7.901	1.52	A'	0.9523
1254	7.972	3.46	A'	0.9523
1240	8.068	6.07	A'	0.9523
1228	8.142	3.92	A'	0.9523
1222	8.185	0.777	A'	0.9523
1208	8.279	6.42	A'	0.9523
1201	8.327	2.67	A'	0.9523
1195	8.37	4.82	A'	0.9523
1187	8.424	0.883	A'	0.9523
1180	8.472	2.03	A'	0.9523
1172	8.529	1.71	A'	0.9523
1166	8.577	0.67	A'	0.9523
1163	8.601	2.3	A'	0.9523
1142	8.757	1.76	A'	0.9523
1129	8.855	1.12	A'	0.9523
1111	8.998	0.0312	A'	0.9523
1100	9.087	0.159	A'	0.9523
1055	9.479	3.48	A'	0.9563
1038	9.636	1.04	A'	0.9563
1009	9.914	1.64	A'	0.9563
1007	9.926	2.01	A'	0.9563
987.4	10.13	0.0057	A"	0.9563
987.1	10.13	0	A"	0.9563
987	10.13	0.563	A'	0.9563
979.8	10.21	0.0088	A"	0.9563
974.1	10.27	0.0553	A"	0.9563
973.2	10.27	0.773	A'	0.9563
954.2	10.48	5.77	A"	0.9563
953.3	10.49	3.73	A"	0.9563
935	10.69	1.8	A"	0.9563
926.1	10.8	0.425	A'	0.9563
904.2	11.06	1.4	A'	0.9563
902.8	11.08	15.8	A"	0.9563
896.1	11.16	4.29	A"	0.9563
886.9	11.28	57.3	A"	0.9563
881.1	11.35	18.1	A"	0.9563
872.9	11.46	0.381	A'	0.9563
869.5	11.5	32.6	A"	0.9563
860.6	11.62	6.42	A"	0.9563
855.5	11.69	0.0991	A"	0.9563
844.6	11.84	0.27	A"	0.9563
841.5	11.88	0.508	A"	0.9563
841.5	11.88	7.64	A'	0.9563
795.8	12.57	1.78	A"	0.9563
785.2	12.74	0.0232	A'	0.9563
772.7	12.94	0.103	A'	0.9563
771.6	12.96	0.0004	A"	0.9563
761.9	13.12	37.9	A"	0.9563
755.8	13.23	4.88	A"	0.9563
752.2	13.29	27	A"	0.9563
747.5	13.38	3.5	A"	0.9563
745.6	13.41	0.135	A'	0.9563
744	13.44	10.2	A"	0.9563
740.5	13.5	37.7	A"	0.9563
721.1	13.87	0.0846	A'	0.9563
709.1	14.1	3.23	A"	0.9563
702.4	14.24	1.24	A'	0.9563
680.4	14.7	13.5	A"	0.9563
665.3	15.03	1.01	A'	0.9563
640.6	15.61	1.66	A'	0.9563
635.8	15.73	0.296	A'	0.9563
632.9	15.8	0.0196	A"	0.9563
622.9	16.05	6.8	A'	0.9563
613.5	16.3	4.82	A'	0.9563
585.3	17.09	2.79	A'	0.9563
575.2	17.39	2.17	A'	0.9563
563.4	17.75	0.142	A"	0.9563
548.6	18.23	1.44	A"	0.9563
541.3	18.47	2.84	A'	0.9563
539.8	18.53	0.0001	A"	0.9563
527.8	18.95	1.06	A"	0.9563
517.3	19.33	4.77	A'	0.9563
497.6	20.1	0.447	A'	0.9563
468.6	21.34	0.129	A"	0.9563
468.4	21.35	22.6	A"	0.9563
453.1	22.07	0.0002	A"	0.9563
428.5	23.34	0.105	A'	0.9563
426.4	23.45	0.433	A"	0.9563
413.1	24.21	1.84	A"	0.9563
396.8	25.2	0.107	A"	0.9563
391.4	25.55	1.29	A'	0.9563
355.8	28.11	0.873	A'	0.9563
351.6	28.44	0.214	A"	0.9563
341.5	29.28	0.378	A'	0.9563
304.6	32.83	0.764	A"	0.9563
295.5	33.84	1.04	A'	0.9563
282.5	35.4	0.0053	A"	0.9563
254.3	39.32	0.053	A"	0.9563
226.5	44.16	0.0667	A'	0.9563
222.6	44.93	0.039	A"	0.9563
194.7	51.35	0.307	A'	0.9563
191.7	52.16	0.0251	A"	0.9563
164.8	60.69	0.169	A"	0.9563
127.5	78.45	0.0496	A"	0.9563
127.1	78.71	0.0017	A'	0.9563
90.93	110	0.848	A"	0.9563
75.98	131.6	0.225	A"	0.9563
67.57	148	0.0567	A'	0.9563
55.38	180.6	0.0018	A"	0.9563
44.66	223.9	0.373	A"	0.9563
26.08	383.4	0.0082	A"	0.9563
11.72	853.1	0.0082	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