NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3097	3.228	0	A_G	0.9595
3097	3.229	138.1	B_U	0.9595
3082	3.245	0	A_G	0.9595
3082	3.245	77.78	B_U	0.9595
3075	3.252	0	A_G	0.9595
3075	3.252	15.66	B_U	0.9595
3070	3.257	0	A_G	0.9595
3070	3.257	34.98	B_U	0.9595
3066	3.261	35.07	B_U	0.9595
3066	3.261	0	A_G	0.9595
3066	3.262	0	A_G	0.9595
3065	3.262	57.67	B_U	0.9595
3064	3.264	8.097	B_U	0.9595
3064	3.264	0	A_G	0.9595
3063	3.265	0	A_G	0.9595
3063	3.265	3.472	B_U	0.9595
3062	3.266	0	A_G	0.9595
3062	3.266	6.035	B_U	0.9595
3061	3.267	0.5124	B_U	0.9595
3061	3.267	0	A_G	0.9595
1601	6.246	0	A_G	0.9523
1600	6.249	52.33	B_U	0.9523
1585	6.309	59.17	B_U	0.9523
1584	6.313	0	A_G	0.9523
1565	6.388	0	A_G	0.9523
1561	6.405	78.73	B_U	0.9523
1557	6.422	0	A_G	0.9523
1550	6.453	0	A_G	0.9523
1548	6.458	377.7	B_U	0.9523
1544	6.476	224.1	B_U	0.9523
1535	6.514	0	A_G	0.9523
1532	6.527	34.48	B_U	0.9523
1531	6.532	0	A_G	0.9523
1522	6.569	229.1	B_U	0.9523
1514	6.607	0	A_G	0.9523
1512	6.614	102.7	B_U	0.9523
1507	6.637	0	A_G	0.9523
1485	6.734	16.04	B_U	0.9523
1483	6.745	0	A_G	0.9523
1480	6.756	199	B_U	0.9523
1461	6.845	0	A_G	0.9523
1459	6.853	0	A_G	0.9523
1457	6.865	14.67	B_U	0.9523
1453	6.881	0	A_G	0.9523
1446	6.915	55.28	B_U	0.9523
1436	6.965	0	A_G	0.9523
1435	6.969	60.57	B_U	0.9523
1427	7.009	49.53	B_U	0.9523
1420	7.041	0	A_G	0.9523
1416	7.062	14.2	B_U	0.9523
1412	7.083	0	A_G	0.9523
1409	7.097	0.379	B_U	0.9523
1403	7.127	0	A_G	0.9523
1397	7.157	59.52	B_U	0.9523
1389	7.198	46.74	B_U	0.9523
1385	7.223	0	A_G	0.9523
1383	7.232	0	A_G	0.9523
1382	7.234	37.45	B_U	0.9523
1380	7.248	0	A_G	0.9523
1374	7.28	72.2	B_U	0.9523
1370	7.302	0	A_G	0.9523
1365	7.325	3.655	B_U	0.9523
1361	7.348	0	A_G	0.9523
1354	7.386	0	A_G	0.9523
1353	7.389	36.69	B_U	0.9523
1348	7.417	35.54	B_U	0.9523
1348	7.421	0	A_G	0.9523
1337	7.477	90.15	B_U	0.9523
1327	7.537	0	A_G	0.9523
1326	7.541	196.3	B_U	0.9523
1320	7.573	0	A_G	0.9523
1316	7.6	0	A_G	0.9523
1316	7.601	13.11	B_U	0.9523
1307	7.653	345.3	B_U	0.9523
1304	7.667	0	A_G	0.9523
1292	7.738	292.1	B_U	0.9523
1287	7.769	0	A_G	0.9523
1278	7.825	186.2	B_U	0.9523
1271	7.871	0	A_G	0.9523
1244	8.041	7.314	B_U	0.9523
1234	8.105	0	A_G	0.9523
1226	8.155	41.21	B_U	0.9523
1205	8.296	0	A_G	0.9523
1197	8.355	0	A_G	0.9523
1196	8.363	114	B_U	0.9523
1195	8.368	0	A_G	0.9523
1188	8.416	42.56	B_U	0.9523
1187	8.425	0	A_G	0.9523
1186	8.432	1.027	B_U	0.9523
1186	8.433	0	A_G	0.9523
1180	8.477	124.8	B_U	0.9523
1177	8.499	0	A_G	0.9523
1174	8.52	0	A_G	0.9523
1170	8.544	69.16	B_U	0.9523
1165	8.582	18.57	B_U	0.9523
1143	8.745	0	A_G	0.9523
1128	8.864	2.607	B_U	0.9523
1098	9.11	55.33	B_U	0.9523
1096	9.127	0	A_G	0.9523
1082	9.245	2.75	B_U	0.9523
1066	9.377	21.11	B_U	0.9523
1066	9.382	0	A_G	0.9523
1065	9.389	0	A_G	0.9523
1053	9.495	0.2928	B_U	0.9563
1030	9.705	0	A_G	0.9563
1007	9.928	25.61	B_U	0.9563
991.7	10.08	0	B_G	0.9563
991.7	10.08	1.554	A_U	0.9563
984.9	10.15	0	B_G	0.9563
984.8	10.15	0.0006	A_U	0.9563
970.4	10.31	0	A_G	0.9563
966	10.35	14.82	B_U	0.9563
941.8	10.62	0	A_G	0.9563
930.8	10.74	0	B_G	0.9563
930	10.75	0.0009	A_U	0.9563
920.6	10.86	214.1	A_U	0.9563
917.4	10.9	0	B_G	0.9563
909.6	10.99	0	B_G	0.9563
903.5	11.07	4.624	A_U	0.9563
900.2	11.11	78.36	B_U	0.9563
897.1	11.15	0	A_G	0.9563
889.6	11.24	0.1763	A_U	0.9563
883.3	11.32	0	B_G	0.9563
879.2	11.37	45.82	B_U	0.9563
869.5	11.5	0	A_G	0.9563
867	11.53	0	B_G	0.9563
860.6	11.62	0.0659	A_U	0.9563
846.5	11.81	13.13	A_U	0.9563
842.6	11.87	0	B_G	0.9563
829.4	12.06	52.36	B_U	0.9563
823.7	12.14	0.337	B_U	0.9563
822.1	12.16	0	A_G	0.9563
806	12.41	0	A_G	0.9563
795.7	12.57	0	B_G	0.9563
792.5	12.62	28.76	A_U	0.9563
789	12.67	0.1475	A_U	0.9563
787.5	12.7	0	B_G	0.9563
771.5	12.96	0	B_G	0.9563
768.6	13.01	30.42	A_U	0.9563
764.5	13.08	3.169	A_U	0.9563
763.6	13.1	12.54	B_U	0.9563
758.2	13.19	0	B_G	0.9563
753.4	13.27	0	B_G	0.9563
753.4	13.27	0	A_G	0.9563
749.9	13.33	0	A_G	0.9563
742.7	13.46	6.618	A_U	0.9563
742.4	13.47	67.11	B_U	0.9563
725.4	13.79	0.1696	A_U	0.9563
724.8	13.8	0	B_G	0.9563
719.1	13.91	0	A_G	0.9563
713.1	14.02	0	B_G	0.9563
706.8	14.15	12.56	A_U	0.9563
691.7	14.46	0	B_G	0.9563
683.8	14.63	9.583	B_U	0.9563
683.1	14.64	3.638	A_U	0.9563
678.2	14.75	0	A_G	0.9563
664.8	15.04	10.57	B_U	0.9563
648.2	15.43	0	B_G	0.9563
639.7	15.63	0.3929	B_U	0.9563
632.8	15.8	0	A_G	0.9563
631	15.85	0.2492	B_U	0.9563
629.5	15.89	4.457	A_U	0.9563
626.2	15.97	0	A_G	0.9563
616.9	16.21	10.37	A_U	0.9563
612.2	16.33	0	B_G	0.9563
607.6	16.46	5.339	B_U	0.9563
604.4	16.55	0	B_G	0.9563
593.7	16.84	0	A_G	0.9563
592.3	16.88	26.75	B_U	0.9563
580.1	17.24	7.525	A_U	0.9563
576.1	17.36	0	B_G	0.9563
572.8	17.46	0.6761	A_U	0.9563
562.4	17.78	0	A_G	0.9563
561.9	17.8	0	B_G	0.9563
558.2	17.92	0.4183	B_U	0.9563
553.3	18.07	4.828	A_U	0.9563
547.4	18.27	0	B_G	0.9563
547.2	18.27	12.61	B_U	0.9563
536.3	18.65	0	A_G	0.9563
536	18.66	0.4535	A_U	0.9563
532.8	18.77	0.5325	B_U	0.9563
526.1	19.01	0.2394	A_U	0.9563
515.9	19.38	0	A_G	0.9563
513.8	19.46	0	B_G	0.9563
507.8	19.69	0	A_G	0.9563
493.2	20.27	0	B_G	0.9563
480	20.83	0.4436	B_U	0.9563
469.3	21.31	0	A_G	0.9563
443.3	22.56	2.953	B_U	0.9563
431.8	23.16	0.6409	A_U	0.9563
430.2	23.24	0	A_G	0.9563
424.7	23.55	2.08	B_U	0.9563
398.7	25.08	0.3702	A_U	0.9563
393.9	25.39	0	B_G	0.9563
391.2	25.56	0.4279	A_U	0.9563
387.1	25.83	0	B_G	0.9563
371.5	26.91	0	A_G	0.9563
358.1	27.93	0	B_G	0.9563
343.3	29.13	0.0809	A_U	0.9563
340.3	29.39	0	B_G	0.9563
338.1	29.57	83.09	B_U	0.9563
331.4	30.17	0.543	A_U	0.9563
326.4	30.63	0	A_G	0.9563
323.9	30.88	1.845	B_U	0.9563
316.8	31.57	0	B_G	0.9563
311.9	32.06	6.963	A_U	0.9563
301	33.22	4.798	B_U	0.9563
290.6	34.42	0	B_G	0.9563
271.1	36.88	0	A_G	0.9563
252.6	39.58	0.8017	A_U	0.9563
244.6	40.89	0	B_G	0.9563
240.2	41.63	0	A_G	0.9563
238.6	41.9	0.4493	A_U	0.9563
215.1	46.49	1.962	A_U	0.9563
208.5	47.97	0	A_G	0.9563
189.2	52.85	0	B_G	0.9563
182.9	54.68	1.322	A_U	0.9563
164	60.98	0	B_G	0.9563
161.3	62.01	0	B_G	0.9563
159.8	62.58	5.925	B_U	0.9563
124.3	80.48	0.0762	A_U	0.9563
118.5	84.4	0	B_G	0.9563
101.3	98.69	0.0281	A_U	0.9563
76.66	130.4	0	B_G	0.9563
63.51	157.5	3.623	A_U	0.9563
53.66	186.4	0	B_G	0.9563
40.45	247.2	0.1523	A_U	0.9563
22.14	451.7	1.063	A_U	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