NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	5.06	A'	0.9597
3120	3.205	1.5	A'	0.9597
3115	3.211	3.25	A'	0.9597
3107	3.219	5.76	A'	0.9597
3106	3.219	4.2	A'	0.9597
3101	3.225	0.409	A'	0.9597
3097	3.228	0.81	A'	0.9597
3095	3.231	0.765	A'	0.9597
3093	3.234	1.13	A'	0.9597
3092	3.234	0.798	A'	0.9597
3090	3.236	0.196	A'	0.9597
3089	3.237	0.555	A'	0.9597
3086	3.24	0.32	A'	0.9597
3083	3.244	0.143	A'	0.9597
3082	3.244	2.86	A'	0.9597
3081	3.246	0.597	A'	0.9597
3080	3.247	0.171	A'	0.9597
3079	3.247	0.755	A'	0.9597
3078	3.248	0.306	A'	0.9597
3074	3.253	1.51	A'	0.9597
1597	6.261	237	A'	0.9691
1583	6.316	103	A'	0.9691
1576	6.346	106	A'	0.9691
1571	6.365	79.5	A'	0.9691
1555	6.432	149	A'	0.9691
1549	6.455	818	A'	0.9691
1543	6.483	192	A'	0.9691
1537	6.506	227	A'	0.9691
1532	6.529	721	A'	0.9691
1516	6.594	87.2	A'	0.9691
1510	6.624	142	A'	0.9691
1507	6.635	57	A'	0.9691
1493	6.697	208	A'	0.9691
1492	6.702	153	A'	0.9691
1462	6.84	11.2	A'	0.9691
1447	6.91	10.2	A'	0.9691
1441	6.942	208	A'	0.9691
1439	6.947	320	A'	0.9691
1429	6.996	45.4	A'	0.9691
1428	7.004	76.5	A'	0.9691
1424	7.022	51.7	A'	0.9691
1411	7.09	53.5	A'	0.9691
1384	7.224	18.8	A'	0.9691
1371	7.295	69.5	A'	0.9691
1358	7.364	262	A'	0.9691
1354	7.383	108	A'	0.9691
1348	7.421	190	A'	0.9691
1341	7.455	798	A'	0.9691
1331	7.515	15	A'	0.9691
1321	7.569	104	A'	0.9691
1298	7.702	22.4	A'	0.9691
1286	7.774	54.6	A'	0.9691
1277	7.83	81.1	A'	0.9691
1264	7.913	153	A'	0.9691
1262	7.925	25.6	A'	0.9691
1253	7.981	311	A'	0.9691
1246	8.025	54	A'	0.9691
1240	8.065	3.56	A'	0.9691
1230	8.133	415	A'	0.9691
1221	8.189	205	A'	0.9691
1210	8.264	15	A'	0.9691
1206	8.29	14.9	A'	0.9691
1200	8.337	471	A'	0.9691
1184	8.447	12.8	A'	0.9691
1172	8.53	57.6	A'	0.9691
1163	8.599	49.9	A'	0.9691
1152	8.684	3.49	A'	0.9691
1138	8.788	362	A'	0.9691
1134	8.82	32.6	A'	0.9691
1121	8.92	19.5	A'	0.9691
1102	9.075	75.8	A'	0.9691
1082	9.242	5.51	A'	0.9691
1054	9.485	49	A'	0.9794
1043	9.588	4.49	A'	0.9794
1028	9.732	21.3	A'	0.9794
1003	9.968	0.0133	A"	0.9794
1002	9.981	0.0465	A"	0.9794
983.1	10.17	0.318	A"	0.9794
979.2	10.21	0.227	A"	0.9794
976.2	10.24	0.184	A"	0.9794
969.9	10.31	5.68	A'	0.9794
968.4	10.33	0.236	A"	0.9794
959.9	10.42	2.85	A"	0.9794
954.6	10.48	1.47	A"	0.9794
952.1	10.5	1.11	A'	0.9794
914.8	10.93	52.9	A"	0.9794
897.5	11.14	1.02	A"	0.9794
893	11.2	2.52	A'	0.9794
889.7	11.24	31.5	A"	0.9794
880.9	11.35	2.95	A"	0.9794
875.3	11.42	2.65	A"	0.9794
871	11.48	1.24	A"	0.9794
864.7	11.56	3.93	A'	0.9794
858.1	11.65	11.1	A'	0.9794
836.7	11.95	2.35	A'	0.9794
835.9	11.96	2.34	A"	0.9794
833.7	12	37.7	A"	0.9794
825.1	12.12	4.61	A"	0.9794
812.6	12.31	15.5	A"	0.9794
797.8	12.53	0.349	A'	0.9794
772.6	12.94	2.36	A"	0.9794
770.1	12.98	10.9	A'	0.9794
764.6	13.08	1	A"	0.9794
758.6	13.18	31.7	A"	0.9794
754.9	13.25	31.7	A"	0.9794
752.2	13.3	0.0989	A"	0.9794
738	13.55	5.14	A'	0.9794
719.4	13.9	3.04	A"	0.9794
715.5	13.98	24.1	A'	0.9794
704.5	14.19	14.2	A'	0.9794
692.2	14.45	15.4	A"	0.9794
685.1	14.6	28.8	A'	0.9794
660.2	15.15	0.456	A"	0.9794
645.9	15.48	31.7	A'	0.9794
626.9	15.95	3.32	A'	0.9794
614.4	16.28	0.322	A"	0.9794
577	17.33	20.1	A'	0.9794
566.4	17.66	151	A'	0.9794
549.8	18.19	1.87	A"	0.9794
543.9	18.38	14.7	A'	0.9794
522.4	19.14	0.362	A"	0.9794
514.3	19.44	17.3	A'	0.9794
507.8	19.69	17.1	A'	0.9794
503.1	19.88	0.41	A"	0.9794
502.3	19.91	2.36	A'	0.9794
499.6	20.01	0.0043	A"	0.9794
487.4	20.52	2.58	A'	0.9794
487.2	20.53	2.43	A"	0.9794
455.4	21.96	0.618	A"	0.9794
444.7	22.49	3.16	A'	0.9794
419.8	23.82	15.7	A"	0.9794
415.6	24.06	6.3	A'	0.9794
409.8	24.4	0.0796	A"	0.9794
403.8	24.76	4.6	A'	0.9794
403.1	24.81	0.4	A"	0.9794
379.7	26.34	0.0032	A"	0.9794
347.1	28.81	0.692	A'	0.9794
335	29.85	2.16	A"	0.9794
318.9	31.36	11.4	A'	0.9794
299.2	33.42	0.0049	A"	0.9794
275.4	36.31	0.412	A"	0.9794
237.9	42.03	4.92	A"	0.9794
231.4	43.21	2.76	A'	0.9794
202.6	49.37	0.0261	A"	0.9794
191	52.35	1.57	A"	0.9794
189.3	52.83	0.258	A'	0.9794
151	66.23	1.5	A"	0.9794
135.5	73.78	0.0272	A"	0.9794
126.6	78.99	1.16	A'	0.9794
100.6	99.44	1.81	A"	0.9794
93.17	107.3	0.0042	A"	0.9794
63.43	157.7	0.113	A"	0.9794
56.76	176.2	0.272	A'	0.9794
38.81	257.6	0.0001	A"	0.9794
22.4	446.5	0.77	A"	0.9794
20.73	482.4	0.0783	A"	0.9794

Vibrations

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

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