NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3103	3.223	26.2	A'	0.9597
3097	3.229	24.9	A'	0.9597
3086	3.241	5.67	A'	0.9597
3079	3.248	62.6	A'	0.9597
3077	3.25	9.99	A'	0.9597
3076	3.251	50.5	A'	0.9597
3074	3.254	8.28	A'	0.9597
3067	3.261	40	A'	0.9597
3066	3.261	29.1	A'	0.9597
3062	3.266	7.87	A'	0.9597
3061	3.267	18.4	A'	0.9597
3055	3.274	11.4	A'	0.9597
3054	3.275	4.36	A'	0.9597
3053	3.275	7.67	A'	0.9597
3050	3.279	2.31	A'	0.9597
3050	3.279	17.9	A'	0.9597
3049	3.28	0.077	A'	0.9597
3047	3.282	6.05	A'	0.9597
3045	3.284	10.1	A'	0.9597
3044	3.285	1.18	A'	0.9597
1636	6.113	4.31	A'	0.9691
1627	6.148	0.705	A'	0.9691
1623	6.161	0.0543	A'	0.9691
1621	6.168	1.78	A'	0.9691
1614	6.197	1.24	A'	0.9691
1604	6.233	2.12	A'	0.9691
1598	6.259	5.42	A'	0.9691
1579	6.332	0.0769	A'	0.9691
1560	6.41	0.214	A'	0.9691
1553	6.439	0.451	A'	0.9691
1532	6.526	9.54	A'	0.9691
1526	6.551	2.43	A'	0.9691
1501	6.661	30.9	A'	0.9691
1491	6.705	0.887	A'	0.9691
1468	6.811	0.379	A'	0.9691
1461	6.842	0.28	A'	0.9691
1448	6.908	6.87	A'	0.9691
1439	6.951	5.26	A'	0.9691
1434	6.974	3.79	A'	0.9691
1428	7.004	2.58	A'	0.9691
1417	7.057	7.79	A'	0.9691
1399	7.149	4.83	A'	0.9691
1394	7.176	1.12	A'	0.9691
1379	7.253	1.11	A'	0.9691
1364	7.331	2.65	A'	0.9691
1361	7.347	0.408	A'	0.9691
1353	7.393	0.909	A'	0.9691
1341	7.46	4.16	A'	0.9691
1338	7.476	7.22	A'	0.9691
1324	7.553	0.908	A'	0.9691
1296	7.718	2.74	A'	0.9691
1291	7.745	2.35	A'	0.9691
1280	7.815	0.34	A'	0.9691
1270	7.875	7.2	A'	0.9691
1263	7.918	5.27	A'	0.9691
1258	7.951	2.34	A'	0.9691
1247	8.02	1.29	A'	0.9691
1240	8.066	3.79	A'	0.9691
1221	8.193	2.28	A'	0.9691
1212	8.25	6.2	A'	0.9691
1196	8.359	0.78	A'	0.9691
1195	8.366	0.689	A'	0.9691
1186	8.433	1.99	A'	0.9691
1182	8.46	0.0124	A'	0.9691
1170	8.549	3.4	A'	0.9691
1163	8.596	0.363	A'	0.9691
1158	8.635	2.88	A'	0.9691
1142	8.759	0.832	A'	0.9691
1141	8.762	0.427	A'	0.9691
1124	8.898	4.44	A'	0.9691
1118	8.945	0.352	A'	0.9691
1087	9.201	0.374	A'	0.9794
1047	9.555	4.67	A'	0.9794
1028	9.725	0.0265	A'	0.9794
1014	9.857	2.5	A'	0.9794
969.5	10.31	0.0002	A"	0.9794
965.6	10.36	0.0793	A"	0.9794
959.6	10.42	0.0598	A"	0.9794
954.4	10.48	5.51	A'	0.9794
943.9	10.59	0.0314	A"	0.9794
940.6	10.63	4	A"	0.9794
932.9	10.72	0.0134	A"	0.9794
920.9	10.86	4.03	A"	0.9794
910.2	10.99	1.05	A'	0.9794
903	11.07	1.54	A"	0.9794
892.8	11.2	83.6	A"	0.9794
892.4	11.21	3.01	A'	0.9794
879.7	11.37	0.748	A"	0.9794
868.8	11.51	6.18	A"	0.9794
865.5	11.55	1.08	A'	0.9794
864.2	11.57	16.9	A"	0.9794
858.9	11.64	0.0038	A"	0.9794
843	11.86	13.9	A'	0.9794
841.2	11.89	2.67	A'	0.9794
839.3	11.92	4.54	A"	0.9794
835.5	11.97	3.69	A"	0.9794
818.7	12.22	18.8	A"	0.9794
807.6	12.38	11.1	A"	0.9794
797.8	12.53	0.749	A'	0.9794
790.6	12.65	5.71	A"	0.9794
777.4	12.86	0.0632	A"	0.9794
765.1	13.07	0.417	A"	0.9794
760.5	13.15	0.249	A'	0.9794
760.1	13.16	0.077	A"	0.9794
755.1	13.24	2.17	A'	0.9794
750.3	13.33	42.3	A"	0.9794
741.3	13.49	26.6	A"	0.9794
734.7	13.61	4.64	A'	0.9794
730.8	13.68	0.189	A"	0.9794
721.1	13.87	1.33	A"	0.9794
713.6	14.01	0.0905	A'	0.9794
692.5	14.44	18	A'	0.9794
666.1	15.01	1.2	A"	0.9794
646.1	15.48	4.14	A'	0.9794
629	15.9	0.43	A'	0.9794
620.6	16.11	3.29	A"	0.9794
609.9	16.4	1.36	A'	0.9794
589.6	16.96	8.33	A'	0.9794
582.2	17.18	0.94	A"	0.9794
561.7	17.8	0.251	A'	0.9794
543	18.42	0.168	A"	0.9794
536.2	18.65	0.181	A"	0.9794
526.2	19.01	1.01	A'	0.9794
524.5	19.06	0.075	A"	0.9794
519.2	19.26	0.794	A'	0.9794
507.4	19.71	5.45	A'	0.9794
487.2	20.53	0.592	A"	0.9794
481.3	20.78	1.22	A'	0.9794
473.2	21.13	4.91	A"	0.9794
467.4	21.4	5.36	A"	0.9794
454	22.02	10.4	A'	0.9794
427.7	23.38	5.82	A"	0.9794
425.1	23.52	0.0451	A'	0.9794
403.5	24.78	1.64	A'	0.9794
400.1	25	0.146	A"	0.9794
390	25.64	0.0706	A"	0.9794
351.6	28.44	0.0379	A"	0.9794
326.4	30.64	0.0739	A'	0.9794
317.7	31.48	1.39	A'	0.9794
314.1	31.83	0.0219	A"	0.9794
292.2	34.22	0.524	A"	0.9794
266.4	37.53	0.657	A"	0.9794
238.9	41.86	1.12	A'	0.9794
213.4	46.87	1.79	A"	0.9794
199.8	50.05	0.51	A"	0.9794
174.2	57.41	0.439	A'	0.9794
163.6	61.11	0	A"	0.9794
143.8	69.53	0.0604	A"	0.9794
133.8	74.74	0.0653	A'	0.9794
115.8	86.37	0.124	A"	0.9794
97.18	102.9	0.244	A"	0.9794
63.18	158.3	0.118	A"	0.9794
56.83	176	0.0548	A'	0.9794
46.39	215.6	0.0127	A"	0.9794
28.42	351.9	0.0198	A"	0.9794
18.71	534.4	0.0718	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