NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.188	2.298	A₁	0.9597
3136	3.189	4.894	A₁	0.9597
3136	3.189	2.3	B₂	0.9597
3135	3.19	0.0494	A₁	0.9597
3129	3.196	0.3012	B₂	0.9597
3117	3.208	0.0001	B₂	0.9597
3115	3.211	0.0799	A₁	0.9597
3115	3.211	0.14	A₁	0.9597
3113	3.212	0.0629	B₂	0.9597
3109	3.216	0.624	B₂	0.9597
3101	3.225	0.0081	A₁	0.9597
3100	3.226	0.1444	B₂	0.9597
3096	3.23	0.6751	A₁	0.9597
3095	3.231	0.0133	B₂	0.9597
3085	3.242	0.0392	A₁	0.9597
3085	3.242	0.0687	B₂	0.9597
3082	3.245	0.0584	B₂	0.9597
3082	3.245	0.0243	A₁	0.9597
1610	6.211	45.74	A₁	0.9691
1595	6.27	155.4	A₁	0.9691
1594	6.275	419.6	B₂	0.9691
1590	6.29	88.36	A₁	0.9691
1587	6.303	2.74	B₂	0.9691
1582	6.32	13.81	A₁	0.9691
1576	6.344	787.9	B₂	0.9691
1569	6.374	8.149	B₂	0.9691
1565	6.391	5.021	A₁	0.9691
1546	6.469	28.86	B₂	0.9691
1534	6.518	103.2	B₂	0.9691
1528	6.546	42.44	A₁	0.9691
1524	6.561	22.43	A₁	0.9691
1519	6.585	26.41	B₂	0.9691
1507	6.636	58.13	A₁	0.9691
1496	6.685	0.3713	B₂	0.9691
1477	6.77	0.0853	B₂	0.9691
1476	6.776	3.629	A₁	0.9691
1461	6.846	1.4	B₂	0.9691
1454	6.88	17.64	B₂	0.9691
1451	6.891	3.198	A₁	0.9691
1438	6.952	4.395	A₁	0.9691
1428	7.002	2.146	A₁	0.9691
1420	7.044	0.2572	B₂	0.9691
1416	7.063	3.255	B₂	0.9691
1408	7.103	17.87	A₁	0.9691
1395	7.167	0.7477	B₂	0.9691
1384	7.225	127.3	B₂	0.9691
1383	7.229	8.289	A₁	0.9691
1366	7.322	0.1444	A₁	0.9691
1363	7.335	12.52	A₁	0.9691
1361	7.35	57.66	B₂	0.9691
1353	7.389	6.963	A₁	0.9691
1347	7.424	79.27	A₁	0.9691
1345	7.437	20.38	B₂	0.9691
1336	7.483	1.331	A₁	0.9691
1330	7.52	580.9	B₂	0.9691
1316	7.596	2.835	B₂	0.9691
1310	7.631	204.9	A₁	0.9691
1305	7.664	11.67	B₂	0.9691
1287	7.767	179.8	A₁	0.9691
1279	7.819	353.1	A₁	0.9691
1270	7.871	437.5	B₂	0.9691
1269	7.882	2.087	A₁	0.9691
1241	8.056	3.061	A₁	0.9691
1238	8.075	45.73	B₂	0.9691
1229	8.134	178.1	A₁	0.9691
1222	8.186	1.95	B₂	0.9691
1220	8.2	28.06	A₁	0.9691
1206	8.292	51.42	A₁	0.9691
1202	8.323	4.439	B₂	0.9691
1175	8.511	5.49	B₂	0.9691
1169	8.557	56.67	A₁	0.9691
1166	8.578	10.37	A₁	0.9691
1161	8.616	0.649	B₂	0.9691
1147	8.716	2.759	B₂	0.9691
1133	8.826	0.0384	B₂	0.9691
1119	8.935	2.796	A₁	0.9691
1110	9.006	47.65	A₁	0.9691
1100	9.091	10.46	B₂	0.9691
1090	9.178	0.6043	B₂	0.9691
1077	9.284	39.89	A₁	0.9691
1064	9.399	1.152	A₁	0.9794
1040	9.618	8.986	B₂	0.9794
1023	9.778	0.3481	A₁	0.9794
998.6	10.01	0	A₂	0.9794
997.9	10.02	0.5116	B₁	0.9794
990.7	10.09	0.0126	B₁	0.9794
984.8	10.15	0	A₂	0.9794
975.3	10.25	0	A₂	0.9794
975.2	10.25	0.9347	B₁	0.9794
963.8	10.38	11.89	B₂	0.9794
959	10.43	0	A₂	0.9794
946.9	10.56	3.098	B₂	0.9794
934.1	10.71	3.548	B₁	0.9794
928.9	10.77	0	A₂	0.9794
922.4	10.84	0.0101	A₁	0.9794
919	10.88	0.0273	B₁	0.9794
906.8	11.03	0	A₂	0.9794
883	11.33	0.3333	B₂	0.9794
877	11.4	0.2533	B₂	0.9794
863	11.59	2.092	A₁	0.9794
837.4	11.94	0	A₂	0.9794
837.3	11.94	73.68	B₁	0.9794
824.5	12.13	14.22	A₁	0.9794
820.2	12.19	21.73	B₁	0.9794
816.2	12.25	0	A₂	0.9794
796.8	12.55	0	A₂	0.9794
796.7	12.55	88.06	B₁	0.9794
795.8	12.57	7.724	A₁	0.9794
787.7	12.7	3.313	B₁	0.9794
777.8	12.86	0.2474	B₂	0.9794
753.6	13.27	1.355	A₁	0.9794
738.7	13.54	0	A₂	0.9794
730.6	13.69	19.8	B₁	0.9794
716.2	13.96	5.423	B₂	0.9794
713.8	14.01	0.002	B₂	0.9794
712.3	14.04	0	A₂	0.9794
709.1	14.1	16.36	B₁	0.9794
703.9	14.21	0	A₂	0.9794
677.9	14.75	2.842	B₁	0.9794
675.7	14.8	0	A₂	0.9794
659.8	15.16	2.728	B₁	0.9794
657.2	15.22	0.077	B₂	0.9794
636.6	15.71	24.61	A₁	0.9794
624	16.03	2.482	A₁	0.9794
621.5	16.09	0	A₂	0.9794
606.1	16.5	0.0253	B₂	0.9794
600.1	16.67	1.204	B₁	0.9794
594.7	16.81	0	A₂	0.9794
594.4	16.82	0.1605	A₁	0.9794
592.2	16.89	0	A₂	0.9794
578	17.3	0.2293	B₂	0.9794
576.8	17.34	0	A₂	0.9794
568.5	17.59	1.558	B₂	0.9794
552.4	18.1	0.0009	B₁	0.9794
544.2	18.37	2.356	B₁	0.9794
533.7	18.74	4.262	B₂	0.9794
532.9	18.77	3.219	A₁	0.9794
524.2	19.08	0.0982	A₁	0.9794
513.5	19.47	0	A₂	0.9794
502.1	19.92	4.69	B₁	0.9794
494.4	20.22	2.167	B₂	0.9794
492.2	20.32	3.12	B₂	0.9794
476.5	20.99	0.4198	B₁	0.9794
469.2	21.31	0	A₂	0.9794
462.1	21.64	2.211	A₁	0.9794
447.8	22.33	0	A₂	0.9794
428.7	23.33	6.21	B₂	0.9794
417.8	23.93	1.3	B₁	0.9794
412.5	24.24	0.1078	A₁	0.9794
389.1	25.7	0	A₂	0.9794
370.5	26.99	3.325	B₂	0.9794
346.1	28.9	1.382	B₁	0.9794
343.7	29.09	0	A₂	0.9794
342.2	29.22	0.0795	A₁	0.9794
319.3	31.32	1.469	A₁	0.9794
310.9	32.17	0.0118	B₁	0.9794
303.7	32.93	0	A₂	0.9794
276.6	36.15	0.0512	A₁	0.9794
266.8	37.49	1.471	B₂	0.9794
262.9	38.04	1.986	B₂	0.9794
251.4	39.77	4.66	B₁	0.9794
235.3	42.5	0	A₂	0.9794
197	50.77	3.08	A₁	0.9794
185.5	53.92	0.0202	B₁	0.9794
177.2	56.43	0	A₂	0.9794
168.1	59.5	1.079	B₁	0.9794
161.3	62.01	0	A₂	0.9794
115.7	86.43	0	A₂	0.9794
112.4	89	0.0892	B₁	0.9794
93.1	107.4	5.862	B₁	0.9794
52.5	190.5	1.681	B₁	0.9794
44.65	224	0	A₂	0.9794
23.77	420.7	0.1469	B₁	0.9794
18.1	552.6	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