NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	12.8	A'	0.9597
3112	3.214	27.1	A'	0.9597
3108	3.217	45.2	A'	0.9597
3102	3.224	22	A'	0.9597
3101	3.225	27	A'	0.9597
3093	3.233	18.1	A'	0.9597
3090	3.236	0.078	A'	0.9597
3088	3.238	0.878	A'	0.9597
3087	3.239	1.5	A'	0.9597
3079	3.248	0.0893	A'	0.9597
3078	3.249	18.9	A'	0.9597
3074	3.253	42.7	A'	0.9597
3073	3.254	22.9	A'	0.9597
3071	3.256	44.8	A'	0.9597
3061	3.267	17	A'	0.9597
3058	3.27	1.35	A'	0.9597
3058	3.271	0.821	A'	0.9597
3055	3.274	22.1	A'	0.9597
3053	3.275	3.69	A'	0.9597
3050	3.279	1.01	A'	0.9597
1626	6.15	2.1	A'	0.9691
1620	6.172	0.0636	A'	0.9691
1617	6.185	2.5	A'	0.9691
1613	6.198	1.66	A'	0.9691
1612	6.204	0.467	A'	0.9691
1606	6.227	0.657	A'	0.9691
1588	6.298	2.65	A'	0.9691
1583	6.318	0.136	A'	0.9691
1570	6.371	0.0325	A'	0.9691
1566	6.384	2.49	A'	0.9691
1531	6.531	2.99	A'	0.9691
1517	6.591	8.57	A'	0.9691
1513	6.607	3.87	A'	0.9691
1494	6.691	19	A'	0.9691
1482	6.747	17.5	A'	0.9691
1461	6.843	0.366	A'	0.9691
1454	6.876	3.29	A'	0.9691
1450	6.898	6.07	A'	0.9691
1444	6.924	8.13	A'	0.9691
1432	6.984	43.5	A'	0.9691
1429	6.996	1.92	A'	0.9691
1398	7.155	0.398	A'	0.9691
1393	7.179	6.37	A'	0.9691
1366	7.323	0.456	A'	0.9691
1352	7.399	0.432	A'	0.9691
1346	7.427	0.0858	A'	0.9691
1340	7.462	1.71	A'	0.9691
1328	7.532	0.264	A'	0.9691
1323	7.561	0.0315	A'	0.9691
1313	7.616	2.9	A'	0.9691
1301	7.687	0.884	A'	0.9691
1297	7.708	2.09	A'	0.9691
1284	7.787	0.86	A'	0.9691
1265	7.906	5.55	A'	0.9691
1257	7.958	2.43	A'	0.9691
1243	8.044	5.41	A'	0.9691
1238	8.077	5.43	A'	0.9691
1231	8.125	0.407	A'	0.9691
1227	8.15	3.4	A'	0.9691
1215	8.229	0.451	A'	0.9691
1205	8.3	1.4	A'	0.9691
1191	8.396	0.23	A'	0.9691
1186	8.435	2.47	A'	0.9691
1175	8.513	2.5	A'	0.9691
1166	8.577	0.332	A'	0.9691
1158	8.633	0.298	A'	0.9691
1153	8.676	2	A'	0.9691
1134	8.818	2.68	A'	0.9691
1129	8.855	0.419	A'	0.9691
1105	9.049	0.0583	A'	0.9691
1086	9.207	0.0756	A'	0.9794
1074	9.309	2.54	A'	0.9794
1065	9.388	4.17	A'	0.9794
1053	9.5	0.105	A'	0.9794
1043	9.589	5	A'	0.9794
1029	9.719	0.768	A'	0.9794
999.2	10.01	1.23	A'	0.9794
965.3	10.36	0.124	A"	0.9794
958.7	10.43	0.0116	A"	0.9794
952.9	10.49	0.0163	A"	0.9794
947.2	10.56	0.648	A"	0.9794
935	10.69	0.69	A'	0.9794
934.5	10.7	0.107	A"	0.9794
923.5	10.83	1.29	A"	0.9794
920.1	10.87	2.09	A"	0.9794
910.7	10.98	0.329	A"	0.9794
908	11.01	0.498	A'	0.9794
905.6	11.04	0.43	A"	0.9794
868.9	11.51	0.307	A'	0.9794
865.2	11.56	17.4	A"	0.9794
859.7	11.63	0.185	A"	0.9794
859.5	11.64	17.9	A'	0.9794
854	11.71	0.156	A"	0.9794
850.4	11.76	0.563	A"	0.9794
828.5	12.07	12.4	A"	0.9794
819.4	12.2	1.28	A'	0.9794
817.7	12.23	55.1	A"	0.9794
809.3	12.36	0.0001	A"	0.9794
794.8	12.58	14	A"	0.9794
783.4	12.76	0.0032	A'	0.9794
782.7	12.78	0.0229	A"	0.9794
764.4	13.08	13.3	A"	0.9794
760.8	13.14	2.78	A"	0.9794
754	13.26	57.3	A"	0.9794
748.5	13.36	32.6	A"	0.9794
741.7	13.48	0.133	A'	0.9794
732	13.66	0.0045	A"	0.9794
714.4	14	5.78	A'	0.9794
712.7	14.03	18.7	A"	0.9794
698.6	14.31	0.258	A'	0.9794
698.6	14.31	0.577	A"	0.9794
677.2	14.77	0.0361	A"	0.9794
674.5	14.83	11.1	A'	0.9794
646.1	15.48	0.391	A'	0.9794
620	16.13	3.69	A'	0.9794
616.7	16.21	0.452	A"	0.9794
604.1	16.55	10.9	A'	0.9794
590.1	16.95	0.319	A"	0.9794
579.7	17.25	0.578	A'	0.9794
570	17.55	0.949	A'	0.9794
555.1	18.02	0.0209	A"	0.9794
550.5	18.17	3.82	A"	0.9794
539.2	18.55	11.2	A'	0.9794
529.4	18.89	0.0638	A'	0.9794
527.7	18.95	0.394	A"	0.9794
515	19.42	0.0712	A"	0.9794
489.3	20.44	12.2	A'	0.9794
478.2	20.91	2.58	A'	0.9794
462.5	21.62	0.151	A"	0.9794
456.5	21.9	0.07	A"	0.9794
449	22.27	1.16	A'	0.9794
425.7	23.49	3.75	A"	0.9794
415	24.1	1.86	A"	0.9794
405.7	24.65	0.128	A'	0.9794
399.7	25.02	1.22	A'	0.9794
395.2	25.3	0.405	A"	0.9794
360.8	27.71	2.28	A'	0.9794
350.4	28.54	0.119	A"	0.9794
292.4	34.2	1.58	A"	0.9794
280.9	35.6	0.11	A'	0.9794
275.4	36.31	0.0466	A"	0.9794
268.1	37.31	0.0466	A'	0.9794
253	39.53	1.4	A"	0.9794
198.5	50.38	0.497	A"	0.9794
177.9	56.2	0.14	A'	0.9794
177.5	56.34	0.503	A"	0.9794
164.5	60.8	0.054	A'	0.9794
139.5	71.68	0.0729	A"	0.9794
109.5	91.29	0.591	A"	0.9794
85.71	116.7	0.262	A"	0.9794
76.27	131.1	0.0431	A"	0.9794
68.54	145.9	0.0801	A'	0.9794
47.15	212.1	0.0093	A"	0.9794
40.48	247	0.0687	A"	0.9794
22.53	443.8	0.0379	A"	0.9794
14.81	675.2	0.0113	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