NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3056	3.273	0	?B	0.9595
3055	3.273	446.1	?A	0.9595
3055	3.273	446.1	?A	0.9595
3055	3.274	29.16	?A	0.9595
3055	3.274	29.16	?A	0.9595
3054	3.274	0	?B	0.9595
3040	3.289	0	?B	0.9595
3040	3.289	65.13	?A	0.9595
3040	3.289	65.13	?A	0.9595
3036	3.294	6.897	?A	0.9595
3036	3.294	6.897	?A	0.9595
3036	3.294	0	?B	0.9595
3034	3.296	0	?B	0.9595
3033	3.297	89.1	?A	0.9595
3033	3.297	89.1	?A	0.9595
3031	3.299	0.4148	?A	0.9595
3031	3.299	0.4149	?A	0.9595
3031	3.299	0	?B	0.9595
3029	3.301	0	?B	0.9595
3029	3.301	5.003	?A	0.9595
3029	3.301	5.003	?A	0.9595
1602	6.243	0	?B	0.9523
1597	6.261	1.203	?A	0.9523
1597	6.261	1.204	?A	0.9523
1585	6.311	0	?B	0.9523
1582	6.322	40.97	?A	0.9523
1582	6.322	40.98	?A	0.9523
1577	6.339	81.08	?A	0.9523
1577	6.339	81.08	?A	0.9523
1567	6.383	458.2	?A	0.9523
1567	6.383	458.2	?A	0.9523
1566	6.385	0	?B	0.9523
1564	6.394	0	?B	0.9523
1547	6.465	0	?B	0.9523
1545	6.472	226.2	?A	0.9523
1545	6.472	226.2	?A	0.9523
1534	6.518	39.61	?A	0.9523
1534	6.518	39.61	?A	0.9523
1514	6.605	2.99	?A	0.9523
1514	6.605	2.99	?A	0.9523
1502	6.658	0	?B	0.9523
1481	6.752	0	?B	0.9523
1478	6.767	0	?B	0.9523
1477	6.772	0	?B	0.9523
1468	6.812	18.05	?A	0.9523
1468	6.812	18.05	?A	0.9523
1464	6.832	71.46	?A	0.9523
1464	6.832	71.46	?A	0.9523
1448	6.905	7.453	?A	0.9523
1448	6.905	7.455	?A	0.9523
1444	6.927	33.32	?A	0.9523
1444	6.927	33.32	?A	0.9523
1442	6.935	0	?B	0.9523
1435	6.966	0	?B	0.9523
1421	7.038	15.47	?A	0.9523
1421	7.038	15.48	?A	0.9523
1416	7.064	0	?B	0.9523
1411	7.087	0	?B	0.9523
1408	7.102	0.1257	?A	0.9523
1408	7.102	0.1256	?A	0.9523
1405	7.118	0.6486	?A	0.9523
1405	7.118	0.6486	?A	0.9523
1395	7.171	0	?B	0.9523
1388	7.204	7.404	?A	0.9523
1388	7.204	7.403	?A	0.9523
1381	7.24	0	?B	0.9523
1374	7.278	34.57	?A	0.9523
1374	7.278	34.57	?A	0.9523
1371	7.294	0	?B	0.9523
1370	7.3	5.385	?A	0.9523
1370	7.3	5.383	?A	0.9523
1366	7.322	0	?B	0.9523
1360	7.352	67.95	?A	0.9523
1360	7.352	67.95	?A	0.9523
1354	7.385	0	?B	0.9523
1354	7.388	1.484	?A	0.9523
1354	7.388	1.483	?A	0.9523
1348	7.42	10.19	?A	0.9523
1348	7.42	10.19	?A	0.9523
1345	7.435	0	?B	0.9523
1335	7.49	0	?B	0.9523
1334	7.498	0.0054	?A	0.9523
1334	7.498	0.0054	?A	0.9523
1316	7.601	1.459	?A	0.9523
1316	7.601	1.458	?A	0.9523
1310	7.631	0	?B	0.9523
1310	7.636	0	?B	0.9523
1296	7.716	343.5	?A	0.9523
1296	7.716	343.5	?A	0.9523
1293	7.735	0	?B	0.9523
1279	7.819	0	?B	0.9523
1274	7.851	337.8	?A	0.9523
1274	7.851	337.8	?A	0.9523
1265	7.908	54.86	?A	0.9523
1265	7.908	54.86	?A	0.9523
1263	7.917	0	?B	0.9523
1263	7.918	0	?B	0.9523
1253	7.98	23.33	?A	0.9523
1253	7.98	23.33	?A	0.9523
1213	8.241	16.1	?A	0.9523
1213	8.241	16.1	?A	0.9523
1198	8.346	11.44	?A	0.9523
1198	8.346	11.44	?A	0.9523
1195	8.367	0	?B	0.9523
1192	8.389	69.46	?A	0.9523
1192	8.389	69.46	?A	0.9523
1187	8.423	0	?B	0.9523
1172	8.533	286.1	?A	0.9523
1172	8.533	286.1	?A	0.9523
1156	8.648	0	?B	0.9523
1153	8.675	28.53	?A	0.9523
1153	8.675	28.53	?A	0.9523
1151	8.687	0	?B	0.9523
1143	8.746	0	?B	0.9523
1143	8.751	0	?B	0.9523
1131	8.845	0.2436	?A	0.9523
1131	8.845	0.2433	?A	0.9523
1105	9.053	1.236	?A	0.9523
1105	9.053	1.236	?A	0.9523
1060	9.435	2.048	?A	0.9563
1060	9.435	2.048	?A	0.9563
1057	9.465	0	?B	0.9563
1031	9.7	0	?B	0.9563
1021	9.79	0	?B	0.9563
1018	9.819	0.5407	?A	0.9563
1018	9.819	0.5407	?A	0.9563
1009	9.909	0	?B	0.9563
1001	9.991	0.0662	?A	0.9563
1001	9.991	0.0661	?A	0.9563
959.5	10.42	0.0026	A₂"	0.9563
958.9	10.43	0	E"	0.9563
958.9	10.43	0	E"	0.9563
955.7	10.46	0	E"	0.9563
955.7	10.46	0	E"	0.9563
955.3	10.47	0	A₁"	0.9563
906	11.04	4.984	?A	0.9563
906	11.04	4.984	?A	0.9563
900.1	11.11	0	?B	0.9563
886.2	11.28	249.6	A₂"	0.9563
883.7	11.32	0	E"	0.9563
883.7	11.32	0	E"	0.9563
880.8	11.35	0.1725	?A	0.9563
880.8	11.35	0.1724	?A	0.9563
873.8	11.44	0	E"	0.9563
873.8	11.44	0	E"	0.9563
871.2	11.48	26.47	A₂"	0.9563
852.5	11.73	8.5	?A	0.9563
852.5	11.73	8.5	?A	0.9563
844.1	11.85	1.26	?A	0.9563
844.1	11.85	1.26	?A	0.9563
838.3	11.93	0	A₁"	0.9563
834	11.99	0	E"	0.9563
834	11.99	0	E"	0.9563
823.8	12.14	0	?B	0.9563
820.4	12.19	0	?B	0.9563
796.3	12.56	0	E"	0.9563
796.3	12.56	0	E"	0.9563
784.7	12.74	1.631	A₂"	0.9563
782.7	12.78	0	A₁"	0.9563
782.3	12.78	41.89	A₂"	0.9563
781.4	12.8	0.0558	?A	0.9563
781.4	12.8	0.0558	?A	0.9563
777.5	12.86	0	?B	0.9563
774.1	12.92	0	E"	0.9563
774.1	12.92	0	E"	0.9563
771.4	12.96	0	E"	0.9563
771.4	12.96	0	E"	0.9563
763.8	13.09	0	E"	0.9563
763.8	13.09	0	E"	0.9563
756.4	13.22	0	A₁"	0.9563
753.4	13.27	5.037	A₂"	0.9563
741.6	13.49	1.128	A₂"	0.9563
737	13.57	0	E"	0.9563
737	13.57	0	E"	0.9563
731.3	13.67	0.1128	?A	0.9563
731.3	13.67	0.1128	?A	0.9563
719.6	13.9	0	?B	0.9563
716.1	13.97	0	E"	0.9563
716.1	13.97	0	E"	0.9563
710.9	14.07	0	?B	0.9563
694.5	14.4	0	E"	0.9563
694.5	14.4	0	E"	0.9563
690.7	14.48	0.9276	A₂"	0.9563
689.7	14.5	0	?B	0.9563
681.6	14.67	0	E"	0.9563
681.6	14.67	0	E"	0.9563
672	14.88	1.713	?A	0.9563
672	14.88	1.713	?A	0.9563
669.9	14.93	0	A₁"	0.9563
663.4	15.07	0	?B	0.9563
657	15.22	0.0131	?A	0.9563
657	15.22	0.0131	?A	0.9563
646.2	15.48	4.935	A₂"	0.9563
639.9	15.63	0	?B	0.9563
622	16.08	0	?B	0.9563
617.8	16.19	11.01	?A	0.9563
617.8	16.19	11.01	?A	0.9563
604.2	16.55	2.405	?A	0.9563
604.2	16.55	2.405	?A	0.9563
601.9	16.61	0	A₁"	0.9563
600.4	16.65	0	E"	0.9563
600.4	16.65	0	E"	0.9563
599.5	16.68	20.83	A₂"	0.9563
596.9	16.75	0	E"	0.9563
596.9	16.75	0	E"	0.9563
576.9	17.33	0	E"	0.9563
576.9	17.33	0	E"	0.9563
567.9	17.61	0.32	A₂"	0.9563
566	17.67	0.7066	?A	0.9563
566	17.67	0.7067	?A	0.9563
565.9	17.67	0	E"	0.9563
565.9	17.67	0	E"	0.9563
555.5	18	1.614	?A	0.9563
555.5	18	1.614	?A	0.9563
541.6	18.46	0	A₁"	0.9563
538.9	18.56	0	E"	0.9563
538.9	18.56	0	E"	0.9563
533.2	18.75	0.2098	?A	0.9563
533.2	18.75	0.2097	?A	0.9563
522.5	19.14	0	?B	0.9563
516.8	19.35	0	?B	0.9563
485.7	20.59	5.357	?A	0.9563
485.7	20.59	5.356	?A	0.9563
480	20.83	1.077	A₂"	0.9563
478.5	20.9	0	?B	0.9563
445.8	22.43	0	E"	0.9563
445.8	22.43	0	E"	0.9563
444.8	22.48	2.891	?A	0.9563
444.8	22.48	2.891	?A	0.9563
427.3	23.4	0	?B	0.9563
418.9	23.87	0	?B	0.9563
415.1	24.09	0	A₁"	0.9563
409.8	24.4	0.0617	A₂"	0.9563
403.3	24.8	0	E"	0.9563
403.3	24.8	0	E"	0.9563
401.1	24.93	0.2389	?A	0.9563
401.1	24.93	0.2389	?A	0.9563
388.3	25.76	0	E"	0.9563
388.3	25.76	0	E"	0.9563
382.1	26.17	5.62	A₂"	0.9563
377.2	26.51	0	A₁"	0.9563
343.5	29.11	0	E"	0.9563
343.5	29.11	0	E"	0.9563
337.9	29.6	0.9353	?A	0.9563
337.9	29.6	0.9353	?A	0.9563
337.4	29.64	0	?B	0.9563
317.2	31.52	0	E"	0.9563
317.2	31.52	0	E"	0.9563
299.6	33.38	0	?B	0.9563
283.6	35.26	0	E"	0.9563
283.6	35.26	0	E"	0.9563
280.5	35.65	0.1378	A₂"	0.9563
272.5	36.7	0	?B	0.9563
260.6	38.37	0	E"	0.9563
260.6	38.37	0	E"	0.9563
245.6	40.72	0	A₁"	0.9563
224.2	44.6	9.578	?A	0.9563
224.2	44.6	9.578	?A	0.9563
221.7	45.1	0.0045	A₂"	0.9563
214.4	46.65	8.645	?A	0.9563
214.4	46.65	8.645	?A	0.9563
203.5	49.13	0	A₁"	0.9563
177.5	56.34	0	E"	0.9563
177.5	56.34	0	E"	0.9563
171	58.49	4.133	A₂"	0.9563
157.8	63.37	0	E"	0.9563
157.8	63.37	0	E"	0.9563
110.1	90.87	0	E"	0.9563
110.1	90.87	0	E"	0.9563
92.46	108.2	0	E"	0.9563
92.46	108.2	0	E"	0.9563
75.12	133.1	0.0048	A₂"	0.9563
56.77	176.2	0	A₁"	0.9563
39.45	253.5	0.5315	A₂"	0.9563
29	344.8	0	E"	0.9563
29	344.8	0	E"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

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
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
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, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS