NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3101	3.225	10.8	A'	0.9597
3100	3.226	28.9	A'	0.9597
3089	3.237	27.7	A'	0.9597
3079	3.248	55.7	A'	0.9597
3077	3.25	39.2	A'	0.9597
3076	3.251	4.28	A'	0.9597
3075	3.252	4.25	A'	0.9597
3069	3.259	26.3	A'	0.9597
3067	3.261	39.4	A'	0.9597
3066	3.261	31.1	A'	0.9597
3060	3.268	8.37	A'	0.9597
3056	3.273	4.5	A'	0.9597
3055	3.273	25.1	A'	0.9597
3053	3.275	1.26	A'	0.9597
3051	3.278	3.62	A'	0.9597
3049	3.28	5.13	A'	0.9597
3048	3.281	5.6	A'	0.9597
3046	3.283	6.36	A'	0.9597
3045	3.284	6.53	A'	0.9597
3045	3.284	7.91	A'	0.9597
1634	6.121	1.16	A'	0.9691
1629	6.14	3.87	A'	0.9691
1625	6.153	0.586	A'	0.9691
1617	6.185	0.98	A'	0.9691
1610	6.21	11.6	A'	0.9691
1606	6.227	1.96	A'	0.9691
1590	6.289	2.42	A'	0.9691
1582	6.321	2.4	A'	0.9691
1559	6.416	2.07	A'	0.9691
1557	6.422	2.61	A'	0.9691
1538	6.501	2.49	A'	0.9691
1530	6.534	0.0316	A'	0.9691
1497	6.678	7.77	A'	0.9691
1485	6.735	1.73	A'	0.9691
1475	6.781	13.3	A'	0.9691
1459	6.854	8.29	A'	0.9691
1449	6.901	1.72	A'	0.9691
1435	6.968	1.42	A'	0.9691
1428	7.001	0.287	A'	0.9691
1421	7.036	1.76	A'	0.9691
1419	7.05	0.107	A'	0.9691
1398	7.152	0.0393	A'	0.9691
1393	7.177	0.107	A'	0.9691
1388	7.207	0.0676	A'	0.9691
1371	7.296	0.384	A'	0.9691
1359	7.358	20.2	A'	0.9691
1357	7.367	0.0031	A'	0.9691
1331	7.512	4	A'	0.9691
1329	7.524	1.1	A'	0.9691
1314	7.61	0.16	A'	0.9691
1295	7.725	0.657	A'	0.9691
1289	7.759	3.16	A'	0.9691
1285	7.781	2.83	A'	0.9691
1277	7.833	0.603	A'	0.9691
1267	7.891	1.49	A'	0.9691
1256	7.961	6.56	A'	0.9691
1250	7.998	3.57	A'	0.9691
1229	8.139	6.74	A'	0.9691
1226	8.159	0.13	A'	0.9691
1211	8.26	5.84	A'	0.9691
1203	8.311	5.49	A'	0.9691
1197	8.355	3.1	A'	0.9691
1187	8.421	0.519	A'	0.9691
1173	8.524	0.61	A'	0.9691
1167	8.57	0.139	A'	0.9691
1163	8.599	3.17	A'	0.9691
1156	8.653	0.796	A'	0.9691
1148	8.71	2.17	A'	0.9691
1143	8.746	1.1	A'	0.9691
1129	8.861	1.82	A'	0.9691
1101	9.084	1.25	A'	0.9691
1085	9.219	0.572	A'	0.9794
1052	9.501	3.18	A'	0.9794
1020	9.805	2.29	A'	0.9794
1001	9.994	0.0087	A'	0.9794
983.4	10.17	1.46	A'	0.9794
969.4	10.32	0.005	A"	0.9794
965.5	10.36	0.0003	A"	0.9794
954.6	10.48	0.0248	A"	0.9794
943.2	10.6	0.339	A"	0.9794
937.7	10.66	2.87	A"	0.9794
934.4	10.7	0.514	A"	0.9794
924.4	10.82	6.06	A"	0.9794
919.4	10.88	3.45	A'	0.9794
898.2	11.13	2.9	A"	0.9794
890.6	11.23	5.32	A"	0.9794
888.2	11.26	74.4	A"	0.9794
884.5	11.31	2.87	A'	0.9794
872.1	11.47	18.1	A'	0.9794
865.9	11.55	0.0446	A"	0.9794
863.9	11.58	31.6	A"	0.9794
857	11.67	2.68	A"	0.9794
850.2	11.76	0.0148	A'	0.9794
840.5	11.9	2.2	A"	0.9794
837.6	11.94	0.0396	A"	0.9794
825	12.12	0.439	A'	0.9794
808.7	12.37	15.5	A"	0.9794
803.9	12.44	20.6	A"	0.9794
797.1	12.54	1.12	A"	0.9794
789.2	12.67	1.94	A'	0.9794
784.6	12.74	0.545	A'	0.9794
778.9	12.84	1.53	A"	0.9794
769.4	13	0.598	A"	0.9794
755.5	13.24	0.0399	A"	0.9794
747.3	13.38	3.96	A'	0.9794
744.6	13.43	30.3	A"	0.9794
744	13.44	17.2	A"	0.9794
740	13.51	3.53	A"	0.9794
723.5	13.82	3.02	A'	0.9794
710.3	14.08	4.12	A'	0.9794
707.9	14.13	15.5	A"	0.9794
695.9	14.37	4.6	A'	0.9794
676	14.79	0.805	A"	0.9794
651.6	15.35	7.94	A'	0.9794
624.4	16.02	2.29	A'	0.9794
613.8	16.29	0.0094	A"	0.9794
613.6	16.3	1.06	A'	0.9794
602.6	16.6	15.7	A'	0.9794
582.2	17.18	1.05	A"	0.9794
552	18.12	3.61	A'	0.9794
549.1	18.21	2.47	A"	0.9794
534.9	18.69	0.0007	A"	0.9794
532.8	18.77	0.761	A'	0.9794
526.5	18.99	0.0989	A"	0.9794
514.9	19.42	4.38	A'	0.9794
496.1	20.16	1.79	A'	0.9794
486.1	20.57	0.295	A"	0.9794
481.5	20.77	6.03	A'	0.9794
470.7	21.24	7.7	A"	0.9794
462.7	21.61	3.02	A"	0.9794
445.6	22.44	2.35	A'	0.9794
442.7	22.59	0.483	A'	0.9794
428.9	23.31	1.29	A"	0.9794
408.9	24.46	1.73	A"	0.9794
398.5	25.1	0.838	A'	0.9794
382	26.18	0.0004	A"	0.9794
361.2	27.68	0.145	A"	0.9794
336.4	29.72	3.13	A'	0.9794
310.6	32.2	2.36	A"	0.9794
309.3	32.33	1.4	A'	0.9794
288.1	34.71	0.289	A"	0.9794
254.2	39.34	0.0211	A"	0.9794
251.5	39.77	0.315	A'	0.9794
224.1	44.63	0.271	A"	0.9794
199.5	50.13	0.003	A"	0.9794
187.4	53.37	1.15	A"	0.9794
153.9	64.96	0.0058	A'	0.9794
137	72.97	0.0439	A'	0.9794
125.6	79.62	0.62	A"	0.9794
104.5	95.68	0.0582	A"	0.9794
96.63	103.5	0.274	A"	0.9794
66.42	150.5	0.0538	A"	0.9794
61.25	163.3	0.144	A'	0.9794
51.83	192.9	0.0115	A"	0.9794
27.69	361.1	0.017	A"	0.9794
15.95	626.8	0.0543	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