NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3133	3.192	0.057	A₁	0.9597
3133	3.192	82.06	B₁	0.9597
3126	3.199	16.74	B₂	0.9597
3126	3.199	0	A₂	0.9597
3122	3.203	0.0632	A₁	0.9597
3122	3.203	61.61	B₂	0.9597
3121	3.204	21.06	B₁	0.9597
3121	3.204	0	A₂	0.9597
3110	3.215	0.0242	A₁	0.9597
3110	3.215	3.679	B₁	0.9597
3104	3.221	0.0145	B₂	0.9597
3103	3.222	0.0442	A₁	0.9597
3103	3.223	0	A₂	0.9597
3101	3.225	0.0576	B₂	0.9597
3101	3.225	0	B₁	0.9597
3100	3.226	0	A₂	0.9597
3081	3.246	0.0102	A₁	0.9597
3081	3.246	26.55	B₂	0.9597
3080	3.246	42	B₁	0.9597
3080	3.246	0	A₂	0.9597
3078	3.249	0.2119	A₁	0.9597
3078	3.249	8.685	B₂	0.9597
1612	6.204	0	A₁	0.9691
1603	6.24	0.6278	A₁	0.9691
1601	6.246	33.11	B₁	0.9691
1600	6.252	304.6	B₂	0.9691
1594	6.274	0.1072	A₁	0.9691
1594	6.275	17.9	B₂	0.9691
1592	6.282	0	A₂	0.9691
1583	6.316	16.82	B₁	0.9691
1582	6.32	0	A₁	0.9691
1581	6.324	0	A₂	0.9691
1578	6.336	286.8	B₂	0.9691
1577	6.343	447.3	B₁	0.9691
1560	6.412	110.9	B₂	0.9691
1544	6.475	0	A₂	0.9691
1544	6.475	0.685	B₁	0.9691
1540	6.492	52.2	B₂	0.9691
1538	6.501	0	A₂	0.9691
1519	6.584	0.1705	A₁	0.9691
1512	6.614	39.8	B₁	0.9691
1509	6.626	0	A₂	0.9691
1504	6.649	0.0199	A₁	0.9691
1489	6.714	0	A₂	0.9691
1483	6.745	14.46	B₂	0.9691
1481	6.752	20.41	B₁	0.9691
1473	6.79	0	A₂	0.9691
1461	6.845	0.7994	B₂	0.9691
1457	6.864	0.0284	A₁	0.9691
1453	6.885	52.03	B₁	0.9691
1446	6.915	12.87	B₁	0.9691
1441	6.941	0	A₂	0.9691
1431	6.987	25.68	B₂	0.9691
1413	7.075	0.421	A₁	0.9691
1411	7.086	8.609	B₂	0.9691
1407	7.107	0	A₂	0.9691
1407	7.108	0.0473	A₁	0.9691
1405	7.117	8.511	B₁	0.9691
1402	7.132	0	A₂	0.9691
1387	7.212	0.002	A₁	0.9691
1379	7.253	42	B₂	0.9691
1373	7.281	0	A₂	0.9691
1370	7.3	3.861	B₁	0.9691
1358	7.365	7.971	B₂	0.9691
1356	7.374	0.0463	A₁	0.9691
1351	7.4	0.0449	A₁	0.9691
1347	7.427	0	A₂	0.9691
1345	7.435	10.16	B₁	0.9691
1343	7.446	18.78	B₂	0.9691
1339	7.466	19.47	B₁	0.9691
1338	7.475	0.0648	A₁	0.9691
1329	7.527	46.8	B₁	0.9691
1326	7.539	155.1	B₂	0.9691
1323	7.559	0	A₂	0.9691
1321	7.569	0.0027	A₁	0.9691
1314	7.611	0	A₂	0.9691
1311	7.627	300.6	B₁	0.9691
1302	7.681	162.6	B₂	0.9691
1292	7.742	0.0308	A₁	0.9691
1281	7.809	318.1	B₁	0.9691
1279	7.819	490.3	B₂	0.9691
1271	7.866	0	A₂	0.9691
1267	7.892	0.0003	A₁	0.9691
1249	8.004	188.3	B₁	0.9691
1248	8.015	0.161	A₁	0.9691
1241	8.055	218.1	B₁	0.9691
1231	8.124	135.5	B₁	0.9691
1225	8.164	0.0091	A₁	0.9691
1223	8.178	0	A₂	0.9691
1221	8.192	19.23	B₂	0.9691
1217	8.217	0	A₂	0.9691
1209	8.272	56.49	B₁	0.9691
1202	8.322	0	A₂	0.9691
1192	8.391	0	A₂	0.9691
1180	8.474	1.019	B₂	0.9691
1172	8.532	0.1666	B₁	0.9691
1169	8.555	0.0059	A₁	0.9691
1164	8.594	0	A₂	0.9691
1144	8.744	14	B₁	0.9691
1143	8.745	0.0004	A₁	0.9691
1129	8.857	2.338	B₂	0.9691
1125	8.889	4.432	B₂	0.9691
1113	8.986	2.181	B₁	0.9691
1099	9.096	0	A₂	0.9691
1099	9.102	0.0297	A₁	0.9691
1096	9.121	1.068	B₂	0.9691
1087	9.2	0.0021	A₁	0.9691
1082	9.24	0	A₂	0.9691
1080	9.259	162.9	B₁	0.9691
1077	9.285	0.0021	A₁	0.9794
1066	9.377	0.1684	B₂	0.9794
1004	9.955	0.0007	A₁	0.9794
1000	9.998	0.0003	B₂	0.9794
983.9	10.16	0.0703	B₂	0.9794
979	10.21	40.29	B₁	0.9794
967.9	10.33	0.0159	B₂	0.9794
967.2	10.34	0.4046	A₁	0.9794
962.8	10.39	0	A₂	0.9794
960	10.42	0.0395	B₁	0.9794
958.4	10.43	0.022	B₂	0.9794
956.1	10.46	0.0038	A₁	0.9794
935.6	10.69	0	A₂	0.9794
928.2	10.77	0.1012	B₂	0.9794
928	10.78	0	A₂	0.9794
921.9	10.85	0.0003	A₁	0.9794
894.8	11.18	0.0257	B₁	0.9794
889.9	11.24	0	A₂	0.9794
887.3	11.27	0.2746	A₁	0.9794
880.2	11.36	0.1689	B₂	0.9794
876.1	11.41	0.0021	B₁	0.9794
875.6	11.42	1.952	B₂	0.9794
873.4	11.45	0	A₂	0.9794
871.5	11.47	0.0018	A₁	0.9794
867.6	11.53	0	A₂	0.9794
852	11.74	18.21	B₁	0.9794
835.7	11.97	28.42	B₁	0.9794
812.7	12.3	0.7096	B₂	0.9794
811.5	12.32	2.387	A₁	0.9794
811.3	12.33	0	A₂	0.9794
804.9	12.42	0	A₂	0.9794
803.4	12.45	0.0382	B₁	0.9794
802.6	12.46	19.95	A₁	0.9794
801.7	12.47	7.051	B₂	0.9794
793.1	12.61	0	A₂	0.9794
789.2	12.67	0.64	B₁	0.9794
783.4	12.76	0.8949	B₂	0.9794
780.2	12.82	232.1	A₁	0.9794
768.1	13.02	0.2891	A₁	0.9794
741.4	13.49	0.0631	B₂	0.9794
730.6	13.69	0.4125	B₂	0.9794
729.1	13.72	8.982	A₁	0.9794
720.1	13.89	0	A₂	0.9794
717.4	13.94	1.659	B₁	0.9794
714.9	13.99	0.4774	B₂	0.9794
713.9	14.01	0.0314	B₁	0.9794
708.5	14.11	7.387	A₁	0.9794
707	14.14	0.3598	B₂	0.9794
699.8	14.29	0	A₂	0.9794
698.4	14.32	0	A₂	0.9794
697.1	14.35	0.0001	A₁	0.9794
694.9	14.39	3.28	B₂	0.9794
666.7	15	0.0475	B₁	0.9794
654	15.29	34.76	B₁	0.9794
649.1	15.41	0.1286	A₁	0.9794
647.8	15.44	0.0009	A₁	0.9794
645.4	15.49	0	A₂	0.9794
640.4	15.61	0.0089	B₂	0.9794
636.4	15.71	0.0034	B₁	0.9794
620.8	16.11	4.341	B₂	0.9794
618.9	16.16	0	A₂	0.9794
614.4	16.28	0.0033	A₁	0.9794
613.5	16.3	3.616	B₂	0.9794
610.5	16.38	7.031	B₁	0.9794
610.5	16.38	0	A₂	0.9794
601.3	16.63	0.1244	B₂	0.9794
592.7	16.87	0.0216	B₁	0.9794
586.4	17.05	0.0019	A₁	0.9794
584.8	17.1	0.0006	A₁	0.9794
584.5	17.11	0	A₂	0.9794
570.7	17.52	0	A₂	0.9794
563.9	17.73	14.24	B₁	0.9794
555.7	18	0	A₂	0.9794
555.5	18	0.0769	B₂	0.9794
546.5	18.3	0.2458	A₁	0.9794
539.1	18.55	0.8154	A₁	0.9794
532.5	18.78	0.8839	B₂	0.9794
529.7	18.88	0	A₂	0.9794
529.4	18.89	1.943	A₁	0.9794
527.8	18.95	1.26	B₁	0.9794
526.1	19.01	17.62	B₂	0.9794
519.2	19.26	1.742	B₁	0.9794
505.9	19.77	0	A₂	0.9794
488.4	20.48	0.0775	B₂	0.9794
477.8	20.93	0.1779	B₂	0.9794
474.6	21.07	0.6907	B₁	0.9794
470.8	21.24	0.0974	B₁	0.9794
470.8	21.24	0.0137	B₂	0.9794
467	21.41	0	A₂	0.9794
461.5	21.67	0	A₂	0.9794
459.6	21.76	0.0135	A₁	0.9794
424.7	23.55	0.0583	A₁	0.9794
418	23.92	2.664	B₂	0.9794
413.7	24.17	0.1071	B₂	0.9794
387.1	25.83	0.3376	B₁	0.9794
384	26.04	0	A₂	0.9794
381.2	26.23	0.1832	A₁	0.9794
363	27.55	0.9615	B₁	0.9794
362.6	27.58	0	A₂	0.9794
355.7	28.11	0.0215	B₂	0.9794
330.4	30.26	0.2374	A₁	0.9794
329	30.39	3.725	B₂	0.9794
324.8	30.79	0	A₂	0.9794
324.5	30.82	0.4409	B₁	0.9794
323.2	30.94	0.0113	A₁	0.9794
308.9	32.37	0	A₂	0.9794
286.6	34.9	2.4	B₂	0.9794
286.5	34.9	2.731	A₁	0.9794
280.5	35.65	0.0013	A₁	0.9794
277.1	36.09	0.0125	B₁	0.9794
270.8	36.93	0.1679	B₂	0.9794
257.9	38.77	0.0119	B₂	0.9794
224.3	44.58	0.0557	A₁	0.9794
221.8	45.09	0	A₂	0.9794
203.9	49.05	0	A₂	0.9794
195.3	51.2	2.345	A₁	0.9794
189.2	52.84	0.3659	B₁	0.9794
173.6	57.61	9.955	B₁	0.9794
130.2	76.78	0.1649	B₁	0.9794
127.6	78.38	0	A₂	0.9794
120.2	83.2	0.0097	B₂	0.9794
114.8	87.09	0.4959	A₁	0.9794
108.6	92.11	0	A₂	0.9794
108.3	92.3	0.0215	B₁	0.9794
101.6	98.4	0.004	B₂	0.9794
68.92	145.1	3.413	A₁	0.9794
29.94	334	0.1572	A₁	0.9794
25.89	386.3	0.0212	B₁	0.9794
18.79	532.1	0	B₂	0.9794
11.59	863	0.0071	A₁	0.9794
4.652	2150	0	A₂	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