NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3122	3.203	0	A	0.9595
3122	3.203	6.48	B₂	0.9595
3103	3.223	0	B₃	0.9595
3102	3.223	7.377	B₁	0.9595
3097	3.229	0	A	0.9595
3097	3.229	44.67	B₁	0.9595
3096	3.23	19.44	B₂	0.9595
3096	3.23	0	B₃	0.9595
3095	3.231	0	A	0.9595
3095	3.231	0.0328	B₁	0.9595
3094	3.232	2.419	B₂	0.9595
3094	3.232	0	B₃	0.9595
3081	3.246	0	A	0.9595
3081	3.246	0.0079	B₁	0.9595
3079	3.247	0	B₃	0.9595
3079	3.247	0.0381	B₂	0.9595
3078	3.249	0	A	0.9595
3078	3.249	1.338	B₁	0.9595
3078	3.249	0.6374	B₂	0.9595
3078	3.249	0	B₃	0.9595
1596	6.267	0	A	0.9523
1588	6.297	1310	B₁	0.9523
1582	6.32	0	B₃	0.9523
1580	6.329	3.058	B₂	0.9523
1568	6.378	679.4	B₁	0.9523
1564	6.392	0	A	0.9523
1554	6.433	0	A	0.9523
1554	6.435	862.8	B₁	0.9523
1543	6.48	114.4	B₂	0.9523
1537	6.508	0	B₃	0.9523
1525	6.559	0	B₃	0.9523
1512	6.616	34.28	B₂	0.9523
1500	6.667	0	B₃	0.9523
1498	6.677	0	A	0.9523
1493	6.698	3.283	B₁	0.9523
1485	6.735	0	A	0.9523
1469	6.809	2.168	B₂	0.9523
1461	6.843	9.053	B₁	0.9523
1460	6.851	0	B₃	0.9523
1457	6.864	0	A	0.9523
1456	6.87	64.88	B₂	0.9523
1453	6.88	294.3	B₁	0.9523
1435	6.968	0	A	0.9523
1425	7.016	31.64	B₂	0.9523
1425	7.016	6.943	B₁	0.9523
1422	7.035	0	B₃	0.9523
1411	7.087	0	A	0.9523
1410	7.094	1.888	B₂	0.9523
1408	7.102	5.732	B₁	0.9523
1395	7.167	0	B₃	0.9523
1385	7.219	4.958	B₂	0.9523
1383	7.228	0	B₃	0.9523
1380	7.245	0	A	0.9523
1377	7.262	0	B₃	0.9523
1369	7.304	33	B₁	0.9523
1367	7.315	0	A	0.9523
1359	7.358	114.4	B₂	0.9523
1358	7.366	477.8	B₁	0.9523
1354	7.388	0	B₃	0.9523
1343	7.445	0	A	0.9523
1343	7.446	67.56	B₂	0.9523
1329	7.527	1007	B₁	0.9523
1314	7.61	63.11	B₁	0.9523
1313	7.618	106.2	B₂	0.9523
1303	7.675	0	B₃	0.9523
1291	7.746	0.9853	B₂	0.9523
1278	7.827	0	A	0.9523
1265	7.906	0	A	0.9523
1241	8.058	4.239	B₁	0.9523
1239	8.069	0	A	0.9523
1233	8.109	0	B₃	0.9523
1231	8.126	35.69	B₂	0.9523
1225	8.163	0	B₃	0.9523
1219	8.201	122.9	B₂	0.9523
1213	8.241	0	A	0.9523
1212	8.252	391.3	B₁	0.9523
1210	8.262	0	B₃	0.9523
1208	8.276	149.3	B₂	0.9523
1181	8.464	314.9	B₁	0.9523
1174	8.515	0	A	0.9523
1160	8.623	1.444	B₁	0.9523
1159	8.631	0	B₃	0.9523
1152	8.683	3.514	B₂	0.9523
1150	8.693	0	B₃	0.9523
1149	8.705	0	A	0.9523
1147	8.722	21.2	B₂	0.9523
1146	8.726	7.649	B₁	0.9523
1144	8.74	0	B₃	0.9523
1097	9.115	0	A	0.9523
1039	9.623	181.4	B₁	0.9563
1034	9.674	30.5	B₂	0.9563
1030	9.708	0	A	0.9563
1006	9.942	0.4157	B₃	0.9563
1006	9.943	0	B₂	0.9563
997.9	10.02	0	B₁	0.9563
997.7	10.02	0.1037	B₁	0.9563
997.7	10.02	0	A	0.9563
990.4	10.1	0.2273	B₃	0.9563
990.1	10.1	0	B₂	0.9563
986.5	10.14	0	B₃	0.9563
983	10.17	1.186	B₂	0.9563
980	10.2	0	B₁	0.9563
979.8	10.21	0	A	0.9563
935.4	10.69	0	B₃	0.9563
910	10.99	0	B₁	0.9563
907.4	11.02	197	B₃	0.9563
904.2	11.06	0	A	0.9563
902.7	11.08	0	B₂	0.9563
902.4	11.08	0.2922	B₂	0.9563
899.9	11.11	0	A	0.9563
874.6	11.43	0	B₂	0.9563
873.8	11.44	110.4	B₃	0.9563
846.5	11.81	0	A	0.9563
846.2	11.82	0	B₁	0.9563
810.2	12.34	0	B₂	0.9563
806.7	12.4	1.486	B₁	0.9563
805.5	12.42	14.29	B₃	0.9563
795.6	12.57	15.16	B₁	0.9563
790.6	12.65	0	B₃	0.9563
789.4	12.67	0	A	0.9563
788.6	12.68	0	A	0.9563
788	12.69	0	B₁	0.9563
782	12.79	53.15	B₂	0.9563
776.6	12.88	0	B₃	0.9563
772.1	12.95	0	B₂	0.9563
771.4	12.96	0.2069	B₃	0.9563
768.8	13.01	0	B₂	0.9563
757.9	13.19	0	B₁	0.9563
756.1	13.23	0	A	0.9563
744.3	13.44	1.996	B₃	0.9563
734.4	13.62	12.15	B₁	0.9563
733.1	13.64	5.274	B₂	0.9563
713.4	14.02	0	A	0.9563
712.3	14.04	0	B₂	0.9563
690.1	14.49	0	B₃	0.9563
677.7	14.75	0	A	0.9563
675.7	14.8	0.5901	B₃	0.9563
672.7	14.87	0.0086	B₁	0.9563
666.3	15.01	0	A	0.9563
649.4	15.4	0	B₁	0.9563
639.6	15.63	0.6292	B₂	0.9563
636.5	15.71	0	B₂	0.9563
634.4	15.76	0	B₃	0.9563
631.5	15.84	0	A	0.9563
629.4	15.89	0.2368	B₃	0.9563
621.1	16.1	0	A	0.9563
604.7	16.54	18.35	B₁	0.9563
583.7	17.13	0	B₂	0.9563
562.8	17.77	35.84	B₃	0.9563
559.3	17.88	0	B₃	0.9563
545.8	18.32	0	A	0.9563
541.6	18.46	0	B₁	0.9563
533	18.76	0	B₂	0.9563
531.3	18.82	0	A	0.9563
528.9	18.91	11.41	B₃	0.9563
527	18.97	2.897	B₁	0.9563
521.9	19.16	7.215	B₂	0.9563
521.1	19.19	0	B₁	0.9563
509.9	19.61	0	A	0.9563
497	20.12	3.877	B₂	0.9563
472.1	21.18	5.002	B₁	0.9563
470.2	21.27	0	B₃	0.9563
466.3	21.45	0	A	0.9563
455.1	21.97	0	B₂	0.9563
452.5	22.1	0	B₁	0.9563
443	22.58	0	B₃	0.9563
438.4	22.81	0.6203	B₃	0.9563
414.3	24.13	0	A	0.9563
411.5	24.3	6.807	B₂	0.9563
395.8	25.26	0.0337	B₁	0.9563
375.9	26.6	0	A	0.9563
370.7	26.97	0	B₂	0.9563
366	27.32	1.314	B₂	0.9563
363.8	27.49	38.99	B₁	0.9563
361.4	27.67	0	B₃	0.9563
332.1	30.11	0	A	0.9563
304.4	32.85	0.1591	B₃	0.9563
303.9	32.9	0	B₁	0.9563
298.3	33.52	0	B₂	0.9563
290.2	34.46	0.8976	B₃	0.9563
287.5	34.78	0	B₁	0.9563
285.3	35.05	0	A	0.9563
252.8	39.56	0	B₂	0.9563
227.5	43.96	0.0456	B₃	0.9563
221.8	45.08	0	B₃	0.9563
201.4	49.66	0	A	0.9563
179.6	55.68	0	A	0.9563
176.4	56.68	0	B₂	0.9563
164.2	60.91	0	B₁	0.9563
133.5	74.91	13.7	B₃	0.9563
112.8	88.63	0	B₂	0.9563
106.4	93.99	0	A	0.9563
95.38	104.8	2.551	B₃	0.9563
93.64	106.8	0.6793	B₂	0.9563
89.83	111.3	0	B₁	0.9563
55.53	180.1	0	B₂	0.9563
22.24	449.6	0.835	B₃	0.9563
21.96	455.3	0	A	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G scfcyc=128 freq guess=(check) geom=check

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