NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	34.5	A'	0.9595
3106	3.219	37.7	A'	0.9595
3095	3.231	4.67	A'	0.9595
3094	3.232	0.117	A'	0.9595
3093	3.233	36.5	A'	0.9595
3084	3.242	25	A'	0.9595
3080	3.247	41.1	A'	0.9595
3078	3.249	39.4	A'	0.9595
3072	3.256	7.63	A'	0.9595
3070	3.257	37.4	A'	0.9595
3069	3.259	37.8	A'	0.9595
3061	3.267	17.8	A'	0.9595
3061	3.267	10.7	A'	0.9595
3055	3.274	31.9	A'	0.9595
3053	3.275	3.87	A'	0.9595
3051	3.278	4.09	A'	0.9595
3050	3.279	0.682	A'	0.9595
3048	3.281	6.35	A'	0.9595
3046	3.283	6.97	A'	0.9595
3045	3.284	6.03	A'	0.9595
1607	6.224	3.32	A'	0.9523
1602	6.243	0.688	A'	0.9523
1599	6.256	2.76	A'	0.9523
1591	6.286	0.142	A'	0.9523
1590	6.29	3.58	A'	0.9523
1583	6.317	0.735	A'	0.9523
1568	6.377	0.248	A'	0.9523
1559	6.415	2.17	A'	0.9523
1535	6.514	3.6	A'	0.9523
1532	6.526	1.07	A'	0.9523
1518	6.589	0.662	A'	0.9523
1510	6.625	0.207	A'	0.9523
1490	6.709	5.52	A'	0.9523
1479	6.763	7.34	A'	0.9523
1464	6.828	46.6	A'	0.9523
1450	6.896	4.69	A'	0.9523
1442	6.935	3.23	A'	0.9523
1428	7.005	1.55	A'	0.9523
1425	7.017	3.01	A'	0.9523
1420	7.042	3.12	A'	0.9523
1405	7.119	0.178	A'	0.9523
1386	7.214	0.36	A'	0.9523
1383	7.231	0.0396	A'	0.9523
1371	7.294	0.395	A'	0.9523
1351	7.404	4.68	A'	0.9523
1344	7.438	3.18	A'	0.9523
1332	7.505	5.94	A'	0.9523
1327	7.535	0.562	A'	0.9523
1318	7.588	3.41	A'	0.9523
1303	7.674	0.863	A'	0.9523
1292	7.739	2.35	A'	0.9523
1290	7.754	2.74	A'	0.9523
1280	7.81	0.425	A'	0.9523
1267	7.89	2.96	A'	0.9523
1264	7.913	4.71	A'	0.9523
1248	8.015	12.1	A'	0.9523
1234	8.104	0.0099	A'	0.9523
1232	8.12	4.61	A'	0.9523
1222	8.18	0.822	A'	0.9523
1221	8.188	0.47	A'	0.9523
1202	8.318	1.1	A'	0.9523
1195	8.366	0.0993	A'	0.9523
1193	8.385	1.37	A'	0.9523
1181	8.467	1.59	A'	0.9523
1176	8.504	4.59	A'	0.9523
1172	8.532	0.199	A'	0.9523
1158	8.634	1.6	A'	0.9523
1152	8.681	2.52	A'	0.9523
1145	8.732	0.295	A'	0.9523
1131	8.841	3.33	A'	0.9523
1100	9.091	1.42	A'	0.9523
1065	9.394	0.0666	A'	0.9523
1038	9.63	3.63	A'	0.9563
1036	9.649	0.0917	A'	0.9563
1025	9.753	3.65	A'	0.9563
985.9	10.14	0.119	A"	0.9563
985.2	10.15	0.0015	A"	0.9563
982.9	10.17	1.01	A'	0.9563
973.3	10.27	0.0342	A"	0.9563
969.3	10.32	1.12	A"	0.9563
958	10.44	0.0213	A"	0.9563
947.4	10.56	0.151	A"	0.9563
941.5	10.62	6.36	A"	0.9563
938	10.66	2.33	A"	0.9563
908	11.01	1.36	A'	0.9563
907.5	11.02	0.483	A"	0.9563
903.3	11.07	77.1	A"	0.9563
873.6	11.45	6.77	A'	0.9563
869.7	11.5	1.23	A"	0.9563
867.8	11.52	0.447	A'	0.9563
866.3	11.54	0.217	A"	0.9563
864.6	11.57	3.24	A"	0.9563
856.2	11.68	26.4	A'	0.9563
849.2	11.78	0.0448	A"	0.9563
830.8	12.04	0.526	A'	0.9563
824.2	12.13	8	A"	0.9563
818.3	12.22	0.73	A'	0.9563
818	12.23	23.4	A"	0.9563
803.7	12.44	70	A"	0.9563
793.4	12.6	11.5	A"	0.9563
784.2	12.75	0.417	A'	0.9563
778.4	12.85	0.531	A"	0.9563
774	12.92	8.24	A"	0.9563
751.3	13.31	0.122	A'	0.9563
749.5	13.34	44.4	A"	0.9563
743.3	13.45	27.4	A"	0.9563
739.8	13.52	0.0013	A"	0.9563
733.5	13.63	0.283	A'	0.9563
733.3	13.64	2.89	A"	0.9563
708.6	14.11	5.22	A'	0.9563
692.9	14.43	2.56	A"	0.9563
675.8	14.8	11.2	A'	0.9563
671.6	14.89	1.7	A"	0.9563
661.3	15.12	1.02	A'	0.9563
622.3	16.07	0.346	A'	0.9563
614.4	16.28	0.107	A"	0.9563
609.2	16.41	6.96	A'	0.9563
585.6	17.08	2.94	A"	0.9563
577.1	17.33	0.216	A'	0.9563
548.1	18.25	2.96	A"	0.9563
542.4	18.44	7.46	A'	0.9563
533.1	18.76	1.23	A"	0.9563
526.5	18.99	0.117	A'	0.9563
523.5	19.1	0.753	A"	0.9563
518	19.31	7.39	A'	0.9563
512.8	19.5	0.32	A"	0.9563
510.4	19.59	12.5	A'	0.9563
485.4	20.6	0.732	A'	0.9563
464.9	21.51	2.78	A'	0.9563
460.5	21.71	0.0685	A"	0.9563
455.7	21.94	6.2	A"	0.9563
443.5	22.55	0.634	A'	0.9563
424.6	23.55	2.54	A"	0.9563
415.5	24.07	2.25	A'	0.9563
404.3	24.74	3.47	A"	0.9563
384.6	26	0.0041	A"	0.9563
360.2	27.76	0.0989	A"	0.9563
334.7	29.87	2.14	A'	0.9563
321.6	31.1	0.836	A'	0.9563
298.1	33.55	4.78	A"	0.9563
286.6	34.89	0.0008	A"	0.9563
243.7	41.04	0.382	A"	0.9563
241.5	41.41	0.0248	A'	0.9563
211.8	47.21	1.95	A"	0.9563
193.2	51.76	1.39	A"	0.9563
179	55.86	0.0871	A'	0.9563
178.3	56.08	0.004	A"	0.9563
131.2	76.2	0.0363	A'	0.9563
120.4	83.05	0.196	A"	0.9563
100.1	99.87	0.166	A"	0.9563
95.71	104.5	0.0052	A"	0.9563
62.25	160.6	0.115	A'	0.9563
58.6	170.7	0.0861	A"	0.9563
47.37	211.1	0.0009	A"	0.9563
27.36	365.5	0.0001	A"	0.9563
17.6	568.2	0.0832	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

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