NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3121	3.204	6.07	A'	0.9597
3112	3.214	3.74	A'	0.9597
3106	3.22	8.44	A'	0.9597
3105	3.221	11	A'	0.9597
3102	3.224	2.01	A'	0.9597
3099	3.227	1.67	A'	0.9597
3094	3.232	1.24	A'	0.9597
3093	3.233	0.817	A'	0.9597
3092	3.234	3.64	A'	0.9597
3089	3.238	0.156	A'	0.9597
3085	3.242	3.09	A'	0.9597
3084	3.242	0.321	A'	0.9597
3082	3.245	0.938	A'	0.9597
3081	3.246	2.22	A'	0.9597
3079	3.248	0.195	A'	0.9597
3078	3.249	0.531	A'	0.9597
3074	3.253	0.046	A'	0.9597
3074	3.253	0.651	A'	0.9597
3072	3.255	0.0256	A'	0.9597
3071	3.256	0.145	A'	0.9597
1602	6.243	132	A'	0.9691
1590	6.289	135	A'	0.9691
1588	6.297	161	A'	0.9691
1578	6.336	23.4	A'	0.9691
1568	6.376	434	A'	0.9691
1556	6.426	125	A'	0.9691
1544	6.476	114	A'	0.9691
1540	6.494	639	A'	0.9691
1535	6.515	1.13e+3	A'	0.9691
1527	6.548	49.7	A'	0.9691
1521	6.573	31.9	A'	0.9691
1509	6.625	4.36	A'	0.9691
1498	6.674	143	A'	0.9691
1485	6.734	18.8	A'	0.9691
1469	6.807	37.9	A'	0.9691
1458	6.857	25.4	A'	0.9691
1448	6.905	7.93	A'	0.9691
1437	6.958	22.3	A'	0.9691
1434	6.974	69.2	A'	0.9691
1431	6.988	55	A'	0.9691
1424	7.024	210	A'	0.9691
1412	7.083	61.5	A'	0.9691
1410	7.09	510	A'	0.9691
1391	7.19	48.2	A'	0.9691
1371	7.295	593	A'	0.9691
1361	7.348	8.46	A'	0.9691
1351	7.401	310	A'	0.9691
1338	7.474	2.08e+3	A'	0.9691
1327	7.535	3.75	A'	0.9691
1313	7.618	368	A'	0.9691
1303	7.674	26.9	A'	0.9691
1296	7.716	42.7	A'	0.9691
1284	7.789	13	A'	0.9691
1272	7.861	17.7	A'	0.9691
1267	7.892	9.55	A'	0.9691
1259	7.943	1.22	A'	0.9691
1250	8.001	59.4	A'	0.9691
1241	8.06	300	A'	0.9691
1234	8.103	38.3	A'	0.9691
1229	8.137	205	A'	0.9691
1226	8.157	158	A'	0.9691
1212	8.249	79.6	A'	0.9691
1204	8.304	32.2	A'	0.9691
1187	8.421	51.9	A'	0.9691
1176	8.506	26	A'	0.9691
1174	8.518	84.3	A'	0.9691
1167	8.569	22.9	A'	0.9691
1155	8.659	4.78	A'	0.9691
1144	8.745	73.4	A'	0.9691
1139	8.779	1.13	A'	0.9691
1104	9.056	40.3	A'	0.9691
1085	9.22	2.08	A'	0.9691
1053	9.499	10.2	A'	0.9794
1043	9.587	6.14	A'	0.9794
1010	9.9	0.0304	A'	0.9794
1005	9.95	0.0088	A"	0.9794
1004	9.965	0.107	A"	0.9794
987.8	10.12	0.268	A"	0.9794
980.8	10.2	0.0983	A"	0.9794
977.6	10.23	10.2	A'	0.9794
974.4	10.26	1.11	A"	0.9794
961.2	10.4	14.6	A"	0.9794
955.8	10.46	14.1	A"	0.9794
952.9	10.49	4.13	A"	0.9794
949.4	10.53	31.5	A"	0.9794
915.6	10.92	1.59	A"	0.9794
913.8	10.94	1.04	A"	0.9794
905.4	11.05	1.91	A'	0.9794
882.6	11.33	14.5	A"	0.9794
878.4	11.38	3.1	A"	0.9794
876.8	11.4	0.427	A"	0.9794
876.3	11.41	0.329	A'	0.9794
870.7	11.49	1.88	A"	0.9794
862.4	11.6	4.3	A'	0.9794
856.6	11.67	38.8	A'	0.9794
836	11.96	3.98	A"	0.9794
828.6	12.07	26.7	A"	0.9794
825.2	12.12	36.1	A"	0.9794
816.5	12.25	34.2	A'	0.9794
803.4	12.45	5.65	A'	0.9794
773.1	12.94	6.9	A"	0.9794
770.3	12.98	10.5	A"	0.9794
768.9	13.01	7.74	A'	0.9794
766.1	13.05	3.22	A'	0.9794
755.5	13.24	31.8	A"	0.9794
754.4	13.26	22.3	A"	0.9794
734.5	13.61	0.0108	A"	0.9794
721.3	13.86	4.52	A'	0.9794
720.9	13.87	4.99	A"	0.9794
705.7	14.17	22.3	A'	0.9794
702.7	14.23	0.23	A"	0.9794
683	14.64	2.78	A'	0.9794
669.3	14.94	2.2	A"	0.9794
659.7	15.16	13.5	A'	0.9794
634.8	15.75	0.551	A"	0.9794
621	16.1	5.01	A'	0.9794
605.9	16.5	2.83	A'	0.9794
562.7	17.77	0.915	A'	0.9794
539.5	18.53	3.21	A'	0.9794
538.2	18.58	0.89	A"	0.9794
530.4	18.85	58.7	A'	0.9794
521.3	19.18	4.75	A"	0.9794
509.4	19.63	1.13	A"	0.9794
507.2	19.72	0.114	A'	0.9794
504.3	19.83	0.0183	A"	0.9794
494.4	20.23	0.299	A'	0.9794
487.2	20.52	7.75	A'	0.9794
466.3	21.44	3.17	A"	0.9794
462	21.64	0.827	A'	0.9794
446.7	22.39	0.134	A"	0.9794
433.9	23.05	1.6	A"	0.9794
422.4	23.68	16	A"	0.9794
415.4	24.07	4.8	A'	0.9794
407.1	24.56	3.67	A"	0.9794
403.8	24.77	1.47	A'	0.9794
382.8	26.12	0.16	A"	0.9794
373.4	26.78	1.34	A"	0.9794
350.9	28.5	0.194	A'	0.9794
301.7	33.14	0.0014	A"	0.9794
293.4	34.08	12.7	A'	0.9794
288.9	34.61	2.52	A"	0.9794
234.6	42.62	2.55	A'	0.9794
234.3	42.69	3.83	A"	0.9794
226.2	44.2	1.14	A"	0.9794
188.9	52.94	0.256	A"	0.9794
181.8	55	0.706	A'	0.9794
164	60.96	1.7	A"	0.9794
136.8	73.12	0.0343	A"	0.9794
121.8	82.11	0.143	A'	0.9794
104.6	95.57	0.767	A"	0.9794
82.37	121.4	0.154	A"	0.9794
68.94	145.1	0.0601	A"	0.9794
61.39	162.9	0.218	A'	0.9794
43.56	229.6	0.0592	A"	0.9794
26.77	373.6	0.0113	A"	0.9794
16.98	588.8	0.136	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