NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3058	3.271	0	A_G	0.9597
3057	3.271	783.6	B_U	0.9597
3053	3.275	0	A_G	0.9597
3053	3.275	234.3	B_U	0.9597
3047	3.282	98.04	B_U	0.9597
3047	3.282	0	A_G	0.9597
3039	3.291	0	A_G	0.9597
3039	3.291	154.5	B_U	0.9597
3037	3.293	0	A_G	0.9597
3036	3.293	102.6	B_U	0.9597
3035	3.295	16.84	B_U	0.9597
3035	3.295	0	A_G	0.9597
3033	3.297	0	A_G	0.9597
3033	3.297	0.9777	B_U	0.9597
3032	3.298	14.37	B_U	0.9597
3032	3.298	0	A_G	0.9597
3031	3.299	0	A_G	0.9597
3031	3.3	2.192	B_U	0.9597
3029	3.302	0	A_G	0.9597
3029	3.302	253.8	B_U	0.9597
1623	6.162	0	A_G	0.9691
1622	6.164	28.83	B_U	0.9691
1604	6.235	249.1	B_U	0.9691
1602	6.243	0	A_G	0.9691
1584	6.312	0	A_G	0.9691
1575	6.349	176.5	B_U	0.9691
1574	6.353	0	A_G	0.9691
1568	6.376	138	B_U	0.9691
1566	6.385	0	A_G	0.9691
1561	6.407	391.1	B_U	0.9691
1554	6.433	0	A_G	0.9691
1548	6.459	458.3	B_U	0.9691
1547	6.465	0	A_G	0.9691
1546	6.467	42.67	B_U	0.9691
1533	6.525	0	A_G	0.9691
1526	6.552	202.5	B_U	0.9691
1522	6.572	0	A_G	0.9691
1500	6.666	0	A_G	0.9691
1499	6.673	21.9	B_U	0.9691
1492	6.702	602.4	B_U	0.9691
1475	6.78	0	A_G	0.9691
1469	6.809	0	A_G	0.9691
1467	6.815	6.837	B_U	0.9691
1464	6.829	0	A_G	0.9691
1453	6.884	46.02	B_U	0.9691
1446	6.916	21.37	B_U	0.9691
1443	6.928	0	A_G	0.9691
1434	6.971	97.11	B_U	0.9691
1424	7.021	0	A_G	0.9691
1421	7.035	0	A_G	0.9691
1418	7.051	144.5	B_U	0.9691
1413	7.079	128.9	B_U	0.9691
1409	7.1	0	A_G	0.9691
1403	7.129	75.76	B_U	0.9691
1397	7.16	64.27	B_U	0.9691
1392	7.185	0	A_G	0.9691
1391	7.19	0.9203	B_U	0.9691
1391	7.191	0	A_G	0.9691
1383	7.231	0	A_G	0.9691
1380	7.245	42.11	B_U	0.9691
1375	7.27	0	A_G	0.9691
1372	7.29	12.73	B_U	0.9691
1367	7.313	0	A_G	0.9691
1357	7.372	0	A_G	0.9691
1353	7.392	275.2	B_U	0.9691
1351	7.401	59.25	B_U	0.9691
1350	7.406	0	A_G	0.9691
1337	7.48	17.22	B_U	0.9691
1333	7.502	163.8	B_U	0.9691
1329	7.525	0	A_G	0.9691
1324	7.555	0	A_G	0.9691
1319	7.581	104	B_U	0.9691
1318	7.588	0	A_G	0.9691
1307	7.65	199.9	B_U	0.9691
1304	7.67	0	A_G	0.9691
1293	7.733	0	A_G	0.9691
1292	7.739	130.5	B_U	0.9691
1274	7.849	97.23	B_U	0.9691
1267	7.895	0	A_G	0.9691
1240	8.065	9.716	B_U	0.9691
1227	8.147	0	A_G	0.9691
1221	8.19	10.1	B_U	0.9691
1200	8.331	0	A_G	0.9691
1192	8.387	0	A_G	0.9691
1190	8.405	175	B_U	0.9691
1190	8.406	0	A_G	0.9691
1181	8.469	0	A_G	0.9691
1179	8.48	36.25	B_U	0.9691
1175	8.512	0	A_G	0.9691
1171	8.541	145.6	B_U	0.9691
1169	8.551	143.5	B_U	0.9691
1165	8.586	377.5	B_U	0.9691
1162	8.607	0	A_G	0.9691
1155	8.657	0	A_G	0.9691
1150	8.692	33.78	B_U	0.9691
1140	8.773	0	A_G	0.9691
1125	8.887	99.31	B_U	0.9691
1099	9.101	2.857	B_U	0.9691
1096	9.124	0	A_G	0.9691
1078	9.275	0	A_G	0.9794
1077	9.284	4.199	B_U	0.9691
1072	9.329	0	A_G	0.9794
1072	9.33	26.04	B_U	0.9794
1056	9.471	3.418	B_U	0.9794
1038	9.635	0	A_G	0.9794
1011	9.891	45.57	B_U	0.9794
972.4	10.28	2.159	B_U	0.9794
967.7	10.33	0	A_G	0.9794
943	10.6	0	A_G	0.9794
942.8	10.61	0	B_G	0.9794
942.4	10.61	0.0039	A_U	0.9794
923	10.83	0.8271	A_U	0.9794
923	10.83	0	B_G	0.9794
901	11.1	0	A_G	0.9794
900.5	11.11	38.93	B_U	0.9794
876.1	11.41	113.4	B_U	0.9794
873.1	11.45	181.6	A_U	0.9794
871.2	11.48	0	B_G	0.9794
865.6	11.55	0	B_G	0.9794
865.5	11.55	0	A_G	0.9794
860.5	11.62	0.0004	A_U	0.9794
841	11.89	26.95	A_U	0.9794
836.8	11.95	0	B_G	0.9794
828.7	12.07	0	B_G	0.9794
826.1	12.11	0.0006	A_U	0.9794
822.7	12.16	55.19	B_U	0.9794
821.1	12.18	0	A_G	0.9794
820.1	12.19	37.97	B_U	0.9794
810.9	12.33	0	B_G	0.9794
810.2	12.34	11.46	A_U	0.9794
799.8	12.5	0	A_G	0.9794
788.8	12.68	10.39	A_U	0.9794
784.2	12.75	0	B_G	0.9794
778.2	12.85	0	B_G	0.9794
773.7	12.93	4.231	A_U	0.9794
768.3	13.02	0.1291	A_U	0.9794
767.3	13.03	0	B_G	0.9794
763.3	13.1	15.94	B_U	0.9794
757.5	13.2	0	A_G	0.9794
746.8	13.39	0	A_G	0.9794
736.7	13.57	40.42	B_U	0.9794
731	13.68	37.61	A_U	0.9794
729.5	13.71	0	B_G	0.9794
721.1	13.87	0	B_G	0.9794
714.5	14	1.537	A_U	0.9794
713.6	14.01	0	A_G	0.9794
712.6	14.03	0	B_G	0.9794
709.2	14.1	0.323	A_U	0.9794
689.1	14.51	0	B_G	0.9794
687.3	14.55	4.009	A_U	0.9794
682.9	14.64	0	B_G	0.9794
681.8	14.67	1.623	A_U	0.9794
678.9	14.73	12.61	B_U	0.9794
672	14.88	0	A_G	0.9794
660	15.15	34.04	B_U	0.9794
655.4	15.26	0	B_G	0.9794
641.1	15.6	8.623	B_U	0.9794
634.1	15.77	1.942	A_U	0.9794
631.5	15.84	0	A_G	0.9794
629.6	15.88	0.5773	B_U	0.9794
619	16.15	0	A_G	0.9794
606.3	16.49	0	B_G	0.9794
601.4	16.63	17.47	B_U	0.9794
598.4	16.71	0	B_G	0.9794
597.6	16.73	3.389	A_U	0.9794
592.7	16.87	0.0933	A_U	0.9794
592.2	16.89	0	A_G	0.9794
587.4	17.02	24.31	B_U	0.9794
585.5	17.08	0.376	A_U	0.9794
584.9	17.1	0	B_G	0.9794
573.3	17.44	0.0144	A_U	0.9794
572.9	17.45	0	B_G	0.9794
558.2	17.91	0	A_G	0.9794
554.7	18.03	4.471	B_U	0.9794
553.2	18.08	2.616	A_U	0.9794
551.1	18.15	0	B_G	0.9794
546.3	18.3	41.84	B_U	0.9794
535.5	18.67	0.0162	A_U	0.9794
532.2	18.79	0	A_G	0.9794
528.6	18.92	4.238	B_U	0.9794
526.4	19	0.5708	A_U	0.9794
517.6	19.32	0	B_G	0.9794
512.9	19.5	0	A_G	0.9794
502.8	19.89	0	A_G	0.9794
492.7	20.3	0	B_G	0.9794
478.4	20.9	5.741	B_U	0.9794
468.8	21.33	0	A_G	0.9794
440.1	22.72	9.318	B_U	0.9794
433.8	23.05	0.8915	A_U	0.9794
427.5	23.39	0	A_G	0.9794
422.5	23.67	2.039	B_U	0.9794
401.4	24.91	0.1213	A_U	0.9794
395.7	25.27	0	B_G	0.9794
395.1	25.31	0.0218	A_U	0.9794
389.8	25.65	0	B_G	0.9794
388.3	25.75	0	B_G	0.9794
369.4	27.07	0	A_G	0.9794
362.5	27.59	0	B_G	0.9794
343.1	29.15	0	B_G	0.9794
340.5	29.37	66	B_U	0.9794
337.5	29.63	0.0049	A_U	0.9794
331.1	30.2	0.3683	A_U	0.9794
329.6	30.34	0	A_G	0.9794
323.2	30.94	12.99	B_U	0.9794
320.8	31.18	0	B_G	0.9794
319.8	31.27	2.522	A_U	0.9794
300.4	33.29	7.043	B_U	0.9794
282.7	35.37	0	B_G	0.9794
270.4	36.98	0	A_G	0.9794
254.6	39.28	0	B_G	0.9794
250.6	39.9	1.035	A_U	0.9794
243.3	41.1	0.0131	A_U	0.9794
240.9	41.51	0	A_G	0.9794
218.5	45.76	0.8353	A_U	0.9794
208.8	47.9	0	A_G	0.9794
190.4	52.52	0.094	A_U	0.9794
190	52.64	0	B_G	0.9794
167.5	59.71	0	B_G	0.9794
164.5	60.79	0	B_G	0.9794
158.2	63.23	9.491	B_U	0.9794
124.4	80.36	0.0001	A_U	0.9794
122.6	81.55	0	B_G	0.9794
104	96.2	0.0613	A_U	0.9794
76.74	130.3	0	B_G	0.9794
66.22	151	0.7457	A_U	0.9794
55.03	181.7	0	B_G	0.9794
40.9	244.5	0.0884	A_U	0.9794
22.73	439.9	0.0568	A_U	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:

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