NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3129	3.196	9.62	A'	0.9597
3104	3.222	31	A'	0.9597
3103	3.222	33.1	A'	0.9597
3101	3.224	28.6	A'	0.9597
3090	3.236	9.69	A'	0.9597
3086	3.241	6.04	A'	0.9597
3081	3.245	2.77	A'	0.9597
3080	3.247	17	A'	0.9597
3078	3.248	30.6	A'	0.9597
3078	3.249	8.96	A'	0.9597
3076	3.251	44.5	A'	0.9597
3071	3.256	48.1	A'	0.9597
3066	3.261	22.8	A'	0.9597
3061	3.267	19.5	A'	0.9597
3058	3.27	0.854	A'	0.9597
3055	3.274	5	A'	0.9597
3054	3.275	13.2	A'	0.9597
3052	3.276	0.423	A'	0.9597
3050	3.279	0.99	A'	0.9597
3048	3.28	5.4	A'	0.9597
1633	6.125	0.0803	A'	0.9691
1624	6.159	2.25	A'	0.9691
1620	6.174	0.329	A'	0.9691
1613	6.198	0.592	A'	0.9691
1608	6.217	1.73	A'	0.9691
1600	6.251	1.49	A'	0.9691
1598	6.256	6.25	A'	0.9691
1576	6.346	0.928	A'	0.9691
1570	6.371	0.362	A'	0.9691
1564	6.392	0.285	A'	0.9691
1527	6.551	2.09	A'	0.9691
1519	6.582	28.6	A'	0.9691
1502	6.657	29.5	A'	0.9691
1490	6.711	7.49	A'	0.9691
1476	6.774	0.64	A'	0.9691
1462	6.841	1.14	A'	0.9691
1454	6.88	5.82	A'	0.9691
1445	6.919	3.36	A'	0.9691
1438	6.952	1.97	A'	0.9691
1433	6.976	16.3	A'	0.9691
1428	7.003	12.4	A'	0.9691
1397	7.16	1.17	A'	0.9691
1389	7.2	6.34	A'	0.9691
1363	7.334	0.475	A'	0.9691
1360	7.352	3.23	A'	0.9691
1355	7.383	0.765	A'	0.9691
1348	7.418	0.41	A'	0.9691
1337	7.482	2.05	A'	0.9691
1323	7.557	0.853	A'	0.9691
1315	7.604	0.943	A'	0.9691
1311	7.627	1.87	A'	0.9691
1302	7.682	0.0573	A'	0.9691
1284	7.79	4.24	A'	0.9691
1273	7.858	2.39	A'	0.9691
1261	7.927	0.278	A'	0.9691
1247	8.022	7.89	A'	0.9691
1237	8.081	5.61	A'	0.9691
1228	8.143	0.695	A'	0.9691
1219	8.201	3.46	A'	0.9691
1214	8.239	4.55	A'	0.9691
1199	8.342	4.44	A'	0.9691
1192	8.391	3.72	A'	0.9691
1190	8.403	2.39	A'	0.9691
1173	8.525	2.03	A'	0.9691
1169	8.552	0.976	A'	0.9691
1159	8.631	2.56	A'	0.9691
1153	8.673	0.805	A'	0.9691
1142	8.76	0.545	A'	0.9691
1128	8.863	0.68	A'	0.9691
1115	8.973	0.117	A'	0.9691
1081	9.249	0.161	A'	0.9691
1068	9.359	3.85	A'	0.9794
1048	9.545	4.08	A'	0.9794
1042	9.601	0.607	A'	0.9794
1031	9.698	2.4	A'	0.9794
1023	9.78	0.749	A'	0.9794
972.5	10.28	2.71	A'	0.9794
968	10.33	0.0003	A"	0.9794
965.6	10.36	0.0829	A"	0.9794
955.2	10.47	0.0084	A"	0.9794
943.6	10.6	0.0013	A"	0.9794
936.1	10.68	2.95	A"	0.9794
931.5	10.74	0.363	A"	0.9794
924.6	10.82	1.37	A'	0.9794
921	10.86	3.77	A"	0.9794
916.2	10.91	1.28	A"	0.9794
896.8	11.15	4.66	A'	0.9794
884	11.31	2.53	A"	0.9794
877.8	11.39	0.009	A'	0.9794
870.4	11.49	2.1	A"	0.9794
863.5	11.58	3.09	A'	0.9794
859.9	11.63	3.36	A"	0.9794
855.1	11.69	49.4	A"	0.9794
852.6	11.73	23	A"	0.9794
840.3	11.9	2.42	A"	0.9794
820.6	12.19	1.62	A"	0.9794
815.5	12.26	21.2	A"	0.9794
805.4	12.42	0.0752	A'	0.9794
800	12.5	3.38	A"	0.9794
794.2	12.59	0.973	A'	0.9794
777.8	12.86	0.823	A"	0.9794
761.9	13.13	23.2	A"	0.9794
757.9	13.19	41.3	A"	0.9794
749.5	13.34	0.819	A"	0.9794
746.8	13.39	32.9	A"	0.9794
744	13.44	0.765	A"	0.9794
728.3	13.73	0.0961	A'	0.9794
718.6	13.92	0.0764	A"	0.9794
710.1	14.08	2.17	A'	0.9794
707.5	14.13	1.35	A"	0.9794
699.8	14.29	5.6	A'	0.9794
690	14.49	7.52	A'	0.9794
681.1	14.68	7.8	A"	0.9794
639	15.65	2.82	A'	0.9794
635.1	15.74	2.95	A"	0.9794
626.5	15.96	2.32	A'	0.9794
614.4	16.28	4.02	A'	0.9794
591.5	16.91	0.271	A'	0.9794
577.5	17.32	0.913	A"	0.9794
568.4	17.59	7.2	A'	0.9794
554.9	18.02	1.24	A'	0.9794
550.2	18.18	1.25	A"	0.9794
543.4	18.4	0.0021	A"	0.9794
529.5	18.89	1.9	A'	0.9794
528.3	18.93	0.158	A"	0.9794
501.9	19.92	2.43	A'	0.9794
487.3	20.52	8.01	A'	0.9794
486.9	20.54	1.28	A"	0.9794
471.7	21.2	7.87	A"	0.9794
454.2	22.02	0.259	A"	0.9794
445.1	22.47	3.82	A'	0.9794
429.2	23.3	0.0001	A"	0.9794
424.6	23.55	0.737	A'	0.9794
423	23.64	3.58	A"	0.9794
397.7	25.15	0.0384	A"	0.9794
386.2	25.89	0.204	A'	0.9794
339.2	29.48	0.0049	A"	0.9794
315.8	31.67	0.907	A'	0.9794
310	32.26	0.0493	A"	0.9794
303.8	32.92	0.229	A'	0.9794
284.4	35.16	1.3	A"	0.9794
230.9	43.31	0.766	A"	0.9794
220.9	45.26	0.364	A"	0.9794
215.8	46.33	0.181	A'	0.9794
192	52.08	0.0272	A'	0.9794
185.7	53.85	0.609	A"	0.9794
154.2	64.83	0.2	A'	0.9794
150.5	66.45	0.0002	A"	0.9794
125.6	79.65	0.1	A"	0.9794
92.48	108.1	0.0357	A"	0.9794
71.94	139	0.315	A"	0.9794
66.27	150.9	0.0394	A'	0.9794
54.11	184.8	0.156	A"	0.9794
33.78	296	0.139	A"	0.9794
19.08	524.1	0.0125	A"	0.9794
13.75	727.4	0.0015	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