NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3134	3.191	0.1016	A₁	0.9597
3134	3.191	0.5499	B₁	0.9597
3132	3.193	53.75	B₂	0.9597
3132	3.193	0	A₂	0.9597
3108	3.217	1.167	A₁	0.9597
3108	3.217	94.76	B₁	0.9597
3098	3.228	0.0548	A₁	0.9597
3098	3.228	2.292	B₂	0.9597
3095	3.231	0	A₂	0.9597
3095	3.231	47.6	B₁	0.9597
3092	3.234	58.3	B₂	0.9597
3091	3.235	0.6526	A₁	0.9597
3090	3.236	0	A₂	0.9597
3090	3.237	4.952	B₁	0.9597
3088	3.238	4.153	B₂	0.9597
3088	3.239	0	A₂	0.9597
3074	3.253	0.557	A₁	0.9597
3074	3.254	66.28	B₁	0.9597
3072	3.256	68.98	B₂	0.9597
3072	3.256	0	A₂	0.9597
3063	3.265	0.5164	A₁	0.9597
3063	3.265	24.87	B₂	0.9597
3059	3.269	0.1454	A₁	0.9597
3059	3.269	2.02	B₁	0.9597
3058	3.27	0	A₂	0.9597
3058	3.27	0.9932	B₂	0.9597
1619	6.176	0.0069	B₂	0.9691
1618	6.181	0	A₂	0.9691
1612	6.203	0.028	A₁	0.9691
1612	6.203	0.9819	B₁	0.9691
1611	6.208	0.7364	B₂	0.9691
1607	6.224	0	A₂	0.9691
1602	6.243	0.4493	A₁	0.9691
1596	6.266	13.13	B₂	0.9691
1590	6.288	0	A₂	0.9691
1583	6.317	0.0466	B₂	0.9691
1582	6.321	0	A₂	0.9691
1579	6.335	14.29	B₁	0.9691
1573	6.359	0.0036	A₁	0.9691
1569	6.372	13.57	B₁	0.9691
1541	6.489	0.1249	A₁	0.9691
1525	6.559	28.99	B₁	0.9691
1507	6.636	0.6896	A₁	0.9691
1499	6.669	34.54	B₂	0.9691
1497	6.679	0	A₂	0.9691
1492	6.701	0	A₂	0.9691
1490	6.709	18.03	B₁	0.9691
1462	6.842	3.771	B₂	0.9691
1457	6.862	12.06	B₁	0.9691
1457	6.865	0	A₁	0.9691
1452	6.887	0	A₂	0.9691
1443	6.929	0.404	B₁	0.9691
1441	6.939	12.42	B₂	0.9691
1438	6.956	0.4764	A₁	0.9691
1432	6.983	173.6	B₁	0.9691
1406	7.111	0.0348	A₁	0.9691
1403	7.129	0	A₂	0.9691
1372	7.287	21.88	B₂	0.9691
1342	7.45	0	A₂	0.9691
1341	7.459	0.1622	B₁	0.9691
1338	7.474	0.0001	A₁	0.9691
1331	7.511	0.0188	B₁	0.9691
1331	7.513	0.0162	A₁	0.9691
1330	7.518	1.7	B₂	0.9691
1323	7.56	0.0074	A₁	0.9691
1318	7.589	0.1277	B₁	0.9691
1316	7.599	0	A₂	0.9691
1308	7.645	0.0118	B₂	0.9691
1305	7.661	15.6	B₁	0.9691
1301	7.686	0	A₂	0.9691
1299	7.699	0	A₂	0.9691
1294	7.727	0.0255	B₂	0.9691
1291	7.745	0.2823	A₁	0.9691
1268	7.888	0	A₂	0.9691
1262	7.922	0.0919	A₁	0.9691
1261	7.93	7.383	B₁	0.9691
1257	7.956	2.262	B₂	0.9691
1240	8.068	0.0905	A₁	0.9691
1239	8.069	0.0586	B₁	0.9691
1233	8.113	0.0011	A₁	0.9691
1229	8.136	5.663	B₁	0.9691
1211	8.257	0	A₂	0.9691
1208	8.279	6.043	B₂	0.9691
1188	8.416	0.6052	B₁	0.9691
1187	8.427	0	A₂	0.9691
1176	8.501	0.0068	A₁	0.9691
1175	8.51	6.778	B₁	0.9691
1167	8.572	1.055	B₂	0.9691
1166	8.578	0	A₂	0.9691
1132	8.83	2.231	B₂	0.9691
1130	8.851	0	A₂	0.9691
1118	8.947	4.255	B₂	0.9691
1109	9.015	0.0158	A₁	0.9691
1107	9.031	0.1611	B₁	0.9691
1105	9.054	0.1201	A₁	0.9691
1102	9.074	1.649	B₁	0.9691
1085	9.214	0	A₂	0.9691
1076	9.294	0.0368	A₁	0.9794
1074	9.308	6.114	B₁	0.9794
1073	9.321	0.0409	A₁	0.9794
1065	9.393	7.462	B₂	0.9794
1063	9.406	0	A₂	0.9794
1037	9.647	2.957	B₁	0.9794
1009	9.91	0.0025	A₁	0.9794
1005	9.95	5.192	B₂	0.9794
999.1	10.01	0	A₂	0.9794
997.7	10.02	0.1487	B₂	0.9794
992.7	10.07	0.1293	B₂	0.9794
959.1	10.43	0.0004	A₁	0.9794
959.1	10.43	0.0001	B₁	0.9794
953.5	10.49	0.0215	B₂	0.9794
953.4	10.49	0	A₂	0.9794
942.2	10.61	0.1329	B₂	0.9794
939.9	10.64	0.7817	A₁	0.9794
927.6	10.78	0	A₂	0.9794
920.8	10.86	0.107	B₁	0.9794
920.6	10.86	2.717	A₁	0.9794
907.9	11.02	0	A₂	0.9794
907.5	11.02	0.027	B₂	0.9794
877.9	11.39	0.9009	B₁	0.9794
877	11.4	0	A₂	0.9794
853.6	11.72	0.1938	B₂	0.9794
853.5	11.72	0	A₂	0.9794
853.2	11.72	6.654	A₁	0.9794
852.6	11.73	0.4595	B₁	0.9794
851.4	11.75	1.405	B₂	0.9794
845.6	11.83	0.0627	B₂	0.9794
845	11.83	0	A₂	0.9794
836.5	11.96	4.562	B₁	0.9794
828.5	12.07	35.61	A₁	0.9794
827.5	12.09	1.788	B₁	0.9794
819.3	12.21	0.0003	B₂	0.9794
793.2	12.61	10.58	A₁	0.9794
787.8	12.69	38.39	A₁	0.9794
772.9	12.94	0.0607	B₁	0.9794
770.3	12.98	0	A₂	0.9794
768	13.02	0.2953	B₂	0.9794
767.7	13.03	0.0095	A₁	0.9794
762.5	13.11	0.4251	B₂	0.9794
759.7	13.16	0	A₂	0.9794
754.5	13.25	155.8	A₁	0.9794
754.5	13.25	2.737	B₁	0.9794
749.4	13.34	1.744	B₂	0.9794
730.6	13.69	0	A₂	0.9794
716	13.97	14.14	A₁	0.9794
715.2	13.98	0.3264	B₁	0.9794
714.6	13.99	0	A₂	0.9794
714.5	14	3.207	A₁	0.9794
709.3	14.1	3.939	B₁	0.9794
703.7	14.21	21.77	A₁	0.9794
701.5	14.26	0.4903	B₂	0.9794
683.1	14.64	0	A₂	0.9794
674.3	14.83	0.4831	B₂	0.9794
669.7	14.93	0	A₂	0.9794
661.9	15.11	0.003	B₂	0.9794
656.3	15.24	0.0424	A₁	0.9794
635.6	15.73	1.167	B₂	0.9794
630.9	15.85	0.0019	B₁	0.9794
621.9	16.08	0	A₂	0.9794
620.4	16.12	0.0492	B₁	0.9794
619.2	16.15	5.841	B₂	0.9794
612.6	16.33	0	A₂	0.9794
603.1	16.58	0.0055	B₂	0.9794
558	17.92	0	A₂	0.9794
556	17.99	0.0008	B₂	0.9794
554.7	18.03	0	A₂	0.9794
550.1	18.18	0.0651	B₂	0.9794
549.6	18.19	2.726	A₁	0.9794
542.4	18.44	0	B₁	0.9794
534.4	18.71	0	A₂	0.9794
531.3	18.82	51.33	B₁	0.9794
523	19.12	0.1608	A₁	0.9794
504.4	19.83	0.001	A₁	0.9794
492.7	20.3	0.2247	B₂	0.9794
458.9	21.79	0.031	B₂	0.9794
446.8	22.38	0	A₂	0.9794
442.6	22.59	0	A₂	0.9794
431.6	23.17	3.189	A₁	0.9794
430.4	23.23	0.3915	B₂	0.9794
430.2	23.24	0.6905	B₁	0.9794
424.1	23.58	0	A₂	0.9794
419.4	23.85	0.2045	A₁	0.9794
415.9	24.05	0.0782	B₁	0.9794
407.2	24.56	1.199	B₁	0.9794
407.2	24.56	0.062	A₁	0.9794
404	24.75	0.0003	A₁	0.9794
403.2	24.8	0.7433	B₁	0.9794
386.6	25.86	1.516	A₁	0.9794
352.6	28.36	0.6205	B₁	0.9794
338.1	29.58	0.0044	B₂	0.9794
299.7	33.36	0.7694	B₁	0.9794
277.4	36.05	0.0103	A₁	0.9794
275.7	36.27	0	A₂	0.9794
271.2	36.87	0.0045	B₂	0.9794
252.4	39.62	0	A₂	0.9794
231.5	43.2	2.184	A₁	0.9794
230.3	43.42	0.0265	B₁	0.9794
209.7	47.68	0	B₂	0.9794
200.9	49.77	0.0202	B₁	0.9794
190.3	52.55	0	A₂	0.9794
151.8	65.9	0.1279	B₂	0.9794
142.6	70.12	0.0217	A₁	0.9794
132.9	75.25	0.0601	A₁	0.9794
127.6	78.38	0.0179	B₁	0.9794
124.8	80.14	0	A₂	0.9794
103.4	96.67	0	A₂	0.9794
76.21	131.2	1.81	A₁	0.9794
74.43	134.4	0.0104	B₂	0.9794
69.66	143.6	0	A₂	0.9794
66.9	149.5	0.0471	B₁	0.9794
56.16	178	0.0311	B₂	0.9794
43.89	227.9	0.0144	A₁	0.9794
35.47	281.9	0.0002	B₁	0.9794
16.38	610.6	0.0003	B₂	0.9794
10.06	994.1	0.0135	A₁	0.9794
8.96	1116	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