NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3085	3.242	11.2	A₁	0.9595
3084	3.242	90.4	B₂	0.9595
3084	3.243	42.38	A₁	0.9595
3084	3.243	5.258	B₂	0.9595
3082	3.244	37.78	A₁	0.9595
3082	3.245	9.137	B₂	0.9595
3067	3.26	0.4609	A₁	0.9595
3067	3.261	3.726	B₂	0.9595
3066	3.261	1.298	A₁	0.9595
3066	3.262	6.952	B₂	0.9595
3065	3.263	9.4	A₁	0.9595
3065	3.263	2.918	B₂	0.9595
3064	3.264	0.6411	A₁	0.9595
3064	3.264	11.57	B₂	0.9595
3063	3.265	6.13	A₁	0.9595
3063	3.265	2.077	B₂	0.9595
3061	3.266	5.158	A₁	0.9595
2902	3.446	1.014	B₁	0.9595
2881	3.471	0.2982	A₁	0.9595
1602	6.243	8.75	A₁	0.9523
1597	6.262	64.74	B₂	0.9523
1587	6.302	116	A₁	0.9523
1582	6.32	6.997	B₂	0.9523
1578	6.338	98.69	A₁	0.9523
1573	6.359	111.7	B₂	0.9523
1568	6.377	327.6	A₁	0.9523
1562	6.401	93.16	B₂	0.9523
1561	6.407	2.422	A₁	0.9523
1553	6.438	8.867	A₁	0.9523
1547	6.465	43.43	B₂	0.9523
1543	6.481	52.37	A₁	0.9523
1531	6.531	204	B₂	0.9523
1522	6.568	3.858	B₂	0.9523
1502	6.658	45.42	A₁	0.9523
1500	6.669	1.385	B₂	0.9523
1482	6.75	28.88	B₂	0.9523
1479	6.763	10.92	A₁	0.9523
1476	6.775	9.437	B₂	0.9523
1471	6.798	0.497	A₁	0.9523
1454	6.876	0.0028	A₁	0.9523
1451	6.89	5.724	A₁	0.9523
1450	6.899	4.038	B₂	0.9523
1443	6.932	1.411	A₁	0.9523
1437	6.958	5.828	B₂	0.9523
1430	6.995	2.576	B₂	0.9523
1428	7.003	6.845	A₁	0.9523
1414	7.071	6.894	B₂	0.9523
1411	7.086	5.226	A₁	0.9523
1410	7.09	3.729	B₂	0.9523
1404	7.121	12.32	A₁	0.9523
1397	7.158	0.1083	B₂	0.9523
1389	7.198	3.815	A₁	0.9523
1387	7.208	0.1386	A₁	0.9523
1382	7.234	0.0626	B₂	0.9523
1380	7.245	43.56	A₁	0.9523
1377	7.26	5.791	B₂	0.9523
1376	7.266	0.1799	B₂	0.9523
1369	7.303	4.011	B₂	0.9523
1365	7.325	31.83	A₁	0.9523
1358	7.364	6.936	B₂	0.9523
1358	7.365	1.149	A₁	0.9523
1351	7.404	12.56	B₂	0.9523
1349	7.414	0.6193	A₁	0.9523
1344	7.438	69.26	A₁	0.9523
1338	7.475	40.43	B₂	0.9523
1322	7.567	184.8	A₁	0.9523
1317	7.591	6.803	B₂	0.9523
1311	7.627	5.084	A₁	0.9523
1307	7.651	372.6	B₂	0.9523
1299	7.698	4.506	A₁	0.9523
1296	7.719	129.8	B₂	0.9523
1276	7.837	0.0005	B₂	0.9523
1272	7.859	57.56	A₁	0.9523
1270	7.875	16.79	B₂	0.9523
1269	7.882	81.13	A₁	0.9523
1266	7.901	43.43	A₁	0.9523
1253	7.98	0.512	B₂	0.9523
1230	8.13	1.077	A₁	0.9523
1228	8.142	32.34	B₂	0.9523
1209	8.269	1.182	A₁	0.9523
1206	8.293	0.0356	B₂	0.9523
1192	8.386	15.51	B₂	0.9523
1191	8.396	0	A₂	0.9523
1190	8.406	5.809	A₁	0.9523
1189	8.414	47.2	B₂	0.9523
1185	8.436	110.6	A₁	0.9523
1172	8.532	13.67	A₁	0.9523
1169	8.551	124.9	B₂	0.9523
1163	8.599	2.374	B₂	0.9523
1163	8.602	29.33	A₁	0.9523
1147	8.716	0.4879	A₁	0.9523
1143	8.748	5.256	B₂	0.9523
1112	8.997	6.236	A₁	0.9523
1106	9.044	0.9264	B₂	0.9523
1095	9.13	16.95	A₁	0.9523
1088	9.191	2.087	B₂	0.9523
1081	9.248	2.84	B₂	0.9523
1019	9.815	1.549	A₁	0.9563
1019	9.817	1.115	B₂	0.9563
988.4	10.12	0.9143	A₁	0.9563
987.8	10.12	0.0192	B₁	0.9563
986.6	10.14	0	A₂	0.9563
984.9	10.15	0.0017	B₁	0.9563
981.8	10.19	0.2152	B₁	0.9563
981.6	10.19	0	A₂	0.9563
981.3	10.19	0.7346	A₁	0.9563
980.2	10.2	11.79	B₂	0.9563
978.8	10.22	0	A₂	0.9563
966.2	10.35	2.333	B₂	0.9563
959.2	10.43	0.514	A₁	0.9563
926.5	10.79	84.65	B₁	0.9563
918.9	10.88	78.85	B₁	0.9563
912.4	10.96	0	A₂	0.9563
905.8	11.04	31.38	B₁	0.9563
901	11.1	0	A₂	0.9563
896.6	11.15	0.1341	B₁	0.9563
882.5	11.33	0.6233	A₁	0.9563
855.5	11.69	0.5741	B₂	0.9563
838.3	11.93	0.5541	A₁	0.9563
835.9	11.96	4.505	B₂	0.9563
829.8	12.05	0	A₂	0.9563
827.4	12.09	4.465	B₂	0.9563
822.7	12.16	0.0297	A₁	0.9563
821.3	12.18	5.078	B₁	0.9563
819.6	12.2	0	A₂	0.9563
807	12.39	2.389	B₁	0.9563
805.6	12.41	0.9067	A₁	0.9563
804.9	12.42	0.0123	B₂	0.9563
795.6	12.57	0	A₂	0.9563
789.7	12.66	47.77	B₁	0.9563
777.9	12.86	1.865	B₁	0.9563
772.7	12.94	0	A₂	0.9563
769	13	0.5502	B₁	0.9563
764.4	13.08	0	A₂	0.9563
752.1	13.3	0.0966	B₂	0.9563
750.9	13.32	0	A₂	0.9563
750.6	13.32	10.27	B₁	0.9563
745.6	13.41	2.738	A₁	0.9563
745.1	13.42	1.721	B₂	0.9563
725.5	13.78	4.154	B₁	0.9563
714.4	14	2.577	A₁	0.9563
712.5	14.04	6.877	B₁	0.9563
699.4	14.3	0	A₂	0.9563
697.6	14.33	1.652	B₁	0.9563
686.7	14.56	0	A₂	0.9563
684	14.62	0.0446	B₁	0.9563
652.9	15.32	0.0018	A₁	0.9563
651.9	15.34	0.2163	B₂	0.9563
650.2	15.38	3.772	B₂	0.9563
644.4	15.52	2.907	A₁	0.9563
625	16	0.0327	A₁	0.9563
622.8	16.06	0.0002	B₂	0.9563
618.5	16.17	0	A₂	0.9563
616.5	16.22	4.061	A₁	0.9563
614.5	16.27	0.1353	B₁	0.9563
609.3	16.41	0	A₂	0.9563
609	16.42	0.0665	B₁	0.9563
595.5	16.79	1.184	B₂	0.9563
589.9	16.95	3.972	A₁	0.9563
583.6	17.14	3.795	B₁	0.9563
578.5	17.29	0	A₂	0.9563
569.1	17.57	0	A₂	0.9563
560.1	17.85	15.25	B₁	0.9563
559.8	17.86	0	A₂	0.9563
557.1	17.95	0.3466	A₁	0.9563
556.5	17.97	0.2274	B₂	0.9563
534.9	18.69	0.8278	B₂	0.9563
532.8	18.77	6.577	B₁	0.9563
531.2	18.82	0.0001	B₁	0.9563
530.8	18.84	0.0001	B₂	0.9563
514.4	19.44	0	A₂	0.9563
497.6	20.1	3.82	B₂	0.9563
497	20.12	2.694	A₁	0.9563
489.5	20.43	0.0113	B₂	0.9563
477.8	20.93	0.2116	A₁	0.9563
463.3	21.59	0.087	B₂	0.9563
458.4	21.82	0.1406	A₁	0.9563
451.3	22.16	0.0352	B₁	0.9563
440.8	22.68	0	A₂	0.9563
411	24.33	0.7203	B₁	0.9563
386.5	25.88	0.1615	B₁	0.9563
384.7	26	0.0006	A₁	0.9563
383.5	26.07	0	A₂	0.9563
379.9	26.32	0	A₂	0.9563
371.3	26.93	0.8229	B₂	0.9563
368.3	27.15	0.1104	B₁	0.9563
368.3	27.15	0.585	A₁	0.9563
350.7	28.52	0.0183	B₁	0.9563
345	28.99	0	A₂	0.9563
339.7	29.44	0.328	B₂	0.9563
317.1	31.53	0.6838	B₁	0.9563
316.5	31.59	0.0003	A₁	0.9563
300.2	33.31	0	A₂	0.9563
279.7	35.75	0	A₂	0.9563
264.7	37.77	4.095	B₂	0.9563
261.1	38.29	3.818	A₁	0.9563
255.9	39.08	6.553	B₁	0.9563
248.2	40.28	4.322	B₂	0.9563
247.8	40.36	3.571	A₁	0.9563
227.6	43.94	0.1827	B₁	0.9563
224.8	44.48	0	A₂	0.9563
223.6	44.72	3.803	B₁	0.9563
209.8	47.67	0	A₂	0.9563
177.7	56.29	0.8886	B₁	0.9563
139.3	71.78	0	A₂	0.9563
129	77.51	0.1687	B₁	0.9563
125.6	79.62	0	A₂	0.9563
118.9	84.09	0.8249	B₁	0.9563
80.91	123.6	1.492	B₁	0.9563
73.05	136.9	0	A₂	0.9563
54.07	184.9	4.038	B₁	0.9563
37.56	266.2	0	A₂	0.9563
34.51	289.7	0.1228	B₁	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

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