NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.218	40.9	A'	0.9597
3103	3.222	27.4	A'	0.9597
3089	3.237	0.666	A'	0.9597
3086	3.241	2.21	A'	0.9597
3071	3.256	48.5	A'	0.9597
3069	3.259	82.2	A'	0.9597
3068	3.259	65.6	A'	0.9597
3066	3.261	17.9	A'	0.9597
3062	3.265	23.8	A'	0.9597
3056	3.272	8.7	A'	0.9597
3055	3.273	3.9	A'	0.9597
3052	3.277	3.27	A'	0.9597
3051	3.278	7.95	A'	0.9597
3049	3.279	11.8	A'	0.9597
3049	3.28	4.26	A'	0.9597
3047	3.282	2.61	A'	0.9597
1631	6.129	4.14	A'	0.9691
1620	6.172	15	A'	0.9691
1613	6.2	1.02	A'	0.9691
1612	6.205	1.96	A'	0.9691
1601	6.244	3.58	A'	0.9691
1597	6.263	13	A'	0.9691
1591	6.287	1.93	A'	0.9691
1579	6.332	5.1	A'	0.9691
1577	6.339	0.235	A'	0.9691
1556	6.426	0.0592	A'	0.9691
1538	6.5	0.0576	A'	0.9691
1512	6.612	2.34	A'	0.9691
1509	6.628	3.84	A'	0.9691
1494	6.693	0.681	A'	0.9691
1489	6.716	0.456	A'	0.9691
1470	6.804	3.86	A'	0.9691
1467	6.815	1.21	A'	0.9691
1452	6.887	1.83	A'	0.9691
1448	6.904	1.67	A'	0.9691
1433	6.978	5.02	A'	0.9691
1423	7.027	4.2	A'	0.9691
1414	7.07	0.0038	A'	0.9691
1413	7.076	0.315	A'	0.9691
1397	7.158	0.83	A'	0.9691
1392	7.186	0.206	A'	0.9691
1389	7.197	2.91	A'	0.9691
1382	7.235	1.74	A'	0.9691
1373	7.283	1.45	A'	0.9691
1360	7.354	4.41	A'	0.9691
1355	7.379	4.13	A'	0.9691
1341	7.458	0.165	A'	0.9691
1337	7.478	6.43	A'	0.9691
1331	7.513	5.66	A'	0.9691
1318	7.586	2.63	A'	0.9691
1305	7.661	5.68	A'	0.9691
1291	7.747	3.81	A'	0.9691
1284	7.788	3	A'	0.9691
1279	7.818	0.0892	A'	0.9691
1255	7.966	4.61	A'	0.9691
1239	8.073	14.4	A'	0.9691
1233	8.108	7.26	A'	0.9691
1223	8.18	0.389	A'	0.9691
1209	8.27	0.848	A'	0.9691
1203	8.315	2.43	A'	0.9691
1198	8.348	1.38	A'	0.9691
1187	8.425	1.76	A'	0.9691
1170	8.549	0.67	A'	0.9691
1162	8.604	1.22	A'	0.9691
1157	8.642	3.35	A'	0.9691
1149	8.703	0.396	A'	0.9691
1145	8.734	2.31	A'	0.9691
1129	8.855	0.478	A'	0.9691
1108	9.027	1.94	A'	0.9691
1098	9.108	3.9	A'	0.9691
1084	9.223	1.17	A'	0.9794
1080	9.26	0.155	A'	0.9691
1055	9.475	0.845	A'	0.9794
1024	9.767	0.408	A'	0.9794
993.3	10.07	0.861	A'	0.9794
957.5	10.44	0.0009	A"	0.9794
951.4	10.51	0.0093	A"	0.9794
949.5	10.53	0.977	A"	0.9794
946.1	10.57	0.791	A'	0.9794
942.4	10.61	0.0787	A"	0.9794
938.2	10.66	0.0586	A"	0.9794
929.4	10.76	2.47	A'	0.9794
922.7	10.84	1.04	A"	0.9794
889.8	11.24	43.6	A"	0.9794
887.2	11.27	1.3	A'	0.9794
879.6	11.37	27.6	A"	0.9794
870.9	11.48	0.0437	A"	0.9794
865.2	11.56	3.19	A'	0.9794
857.3	11.66	4.91	A"	0.9794
842.8	11.86	2.79	A'	0.9794
841.9	11.88	44	A"	0.9794
828.3	12.07	0.0142	A'	0.9794
813.8	12.29	2.6	A"	0.9794
804.7	12.43	0.195	A"	0.9794
796.8	12.55	1.74	A'	0.9794
793.7	12.6	3.12	A"	0.9794
783.4	12.76	9.53	A"	0.9794
773.1	12.94	38.4	A"	0.9794
767.9	13.02	3.83	A'	0.9794
767.2	13.04	1.21	A"	0.9794
750.2	13.33	5.23	A"	0.9794
744.4	13.43	6.3	A"	0.9794
734.6	13.61	5.65	A"	0.9794
720	13.89	1.25	A"	0.9794
713	14.03	0.79	A'	0.9794
694	14.41	0.0579	A'	0.9794
692.9	14.43	1.06	A'	0.9794
682.9	14.64	2.26	A"	0.9794
663.4	15.07	0.897	A"	0.9794
656.1	15.24	3.99	A'	0.9794
645.4	15.49	0.214	A'	0.9794
628.3	15.92	0.734	A"	0.9794
622.9	16.05	0.437	A'	0.9794
618.7	16.16	0.11	A"	0.9794
612.5	16.33	6.15	A"	0.9794
606.3	16.49	0.388	A"	0.9794
606.1	16.5	0.236	A'	0.9794
584.9	17.1	0.72	A'	0.9794
577.1	17.33	1.57	A"	0.9794
567.8	17.61	0.144	A"	0.9794
566.9	17.64	0.182	A'	0.9794
548.5	18.23	0.0077	A"	0.9794
539.6	18.53	1.1	A'	0.9794
533.1	18.76	0.0374	A'	0.9794
530.5	18.85	0.102	A"	0.9794
518.8	19.27	2.2	A"	0.9794
509.5	19.63	0.151	A'	0.9794
492.7	20.3	1.37	A'	0.9794
490.6	20.38	0	A"	0.9794
468.7	21.34	0.0129	A"	0.9794
442.4	22.6	0.462	A'	0.9794
435.7	22.95	0.396	A'	0.9794
424.4	23.56	0.0275	A"	0.9794
406.8	24.58	0.811	A'	0.9794
372.6	26.84	0.276	A'	0.9794
366.9	27.25	0.0278	A"	0.9794
362	27.63	4.15	A'	0.9794
358.6	27.89	2.63	A"	0.9794
351.8	28.42	0.0948	A"	0.9794
332	30.12	0.188	A"	0.9794
314.5	31.8	0.356	A'	0.9794
296.4	33.74	0.0736	A'	0.9794
289.5	34.54	0.655	A"	0.9794
278.9	35.85	0.341	A'	0.9794
269.6	37.1	0.261	A"	0.9794
240.4	41.6	1.38	A'	0.9794
236.4	42.31	0.266	A"	0.9794
227.4	43.97	0.0012	A"	0.9794
191.8	52.15	0.0007	A"	0.9794
156.5	63.89	0.0979	A"	0.9794
133.2	75.05	0.0047	A"	0.9794
114.1	87.64	0.0057	A"	0.9794
97.64	102.4	1.83	A"	0.9794
77.74	128.6	0.856	A"	0.9794
44.94	222.5	0.0423	A"	0.9794
30.08	332.5	0.0106	A"	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine

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