NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1554	6.436	0.0891	A₁	1.0051
1550	6.451	12.51	B₂	1.0051
1546	6.467	0.8177	A₁	1.0051
1545	6.471	0	A₂	1.0051
1545	6.474	0.5653	B₁	1.0051
1540	6.491	10.93	B₁	1.0051
1537	6.508	0	A₂	1.0051
1531	6.53	27.47	B₁	1.0051
1522	6.568	0	A₂	1.0051
1509	6.627	0.0611	B₂	1.0051
1508	6.629	41.46	A₁	1.0051
1505	6.646	127.3	A₁	1.0051
1503	6.652	6.744	B₁	1.0051
1503	6.654	0	A₂	1.0051
1499	6.67	0	A₂	1.0051
1499	6.671	7.109	B₁	1.0051
1491	6.709	0.1774	B₂	1.0051
1486	6.728	1.357	A₁	1.0051
1477	6.77	1.27	B₂	1.0051
1471	6.799	5.173	A₁	1.0051
1464	6.829	1.096	B₂	1.0051
1463	6.835	0.012	A₁	1.0051
1450	6.895	2.016	B₁	1.0051
1449	6.903	0	A₂	1.0051
1441	6.938	0.0366	B₂	1.0051
1436	6.962	0.6634	A₁	1.0051
1433	6.978	3.198	B₁	1.0051
1430	6.993	88.35	A₁	1.0051
1429	6.996	31.18	B₂	1.0051
1426	7.011	243.4	B₁	1.0051
1412	7.083	8.109	B₂	1.0051
1403	7.128	0	A₂	1.0051
1399	7.148	38.03	B₁	1.0051
1398	7.151	31.98	A₁	1.0051
1397	7.161	0	A₂	1.0051
1380	7.244	0	A₂	1.0051
1378	7.256	0.6646	B₁	1.0051
1365	7.325	0.2284	A₁	1.0051
1365	7.325	0.5183	B₂	1.0051
1348	7.416	3.269	B₁	1.0051
1345	7.436	0.0484	B₂	1.0051
1343	7.448	0.0033	A₁	1.0051
1336	7.484	0	A₂	1.0051
1332	7.507	0.0006	B₂	1.0051
1327	7.536	0.8397	A₁	1.0051
1323	7.56	7.629	B₁	1.0051
1321	7.568	0	A₂	1.0051
1319	7.579	1.128	B₂	1.0051
1317	7.59	7.804	A₁	1.0051
1315	7.606	2.375	B₁	1.0051
1309	7.64	0	A₂	1.0051
1307	7.653	0.2448	B₂	1.0051
1304	7.669	0.0762	B₁	1.0051
1303	7.672	0	A₂	1.0051
1296	7.719	0	A₂	1.0051
1288	7.766	2.204	B₂	1.0051
1287	7.767	0.5586	B₁	1.0051
1278	7.826	13.27	A₁	1.0051
1264	7.908	7.782	A₁	1.0051
1260	7.938	0.0016	B₂	1.0051
1247	8.019	1.247	A₁	1.0051
1246	8.026	0	A₂	1.0051
1246	8.027	44.7	B₁	1.0051
1233	8.111	0	A₂	1.0051
1224	8.168	1.52	B₁	1.0051
1215	8.228	0.7309	B₂	1.0051
1215	8.231	0	A₂	1.0051
1215	8.231	77.01	A₁	1.0051
1214	8.24	0.0025	B₁	1.0051
1208	8.281	0.0004	B₂	1.0051
1184	8.446	0.0211	A₁	1.0051
1180	8.476	10.42	B₂	1.0051
1178	8.49	0.0952	A₁	1.0051
1176	8.5	0	A₂	1.0051
1173	8.525	0.6153	B₁	1.0051
1168	8.564	0	A₂	1.0051
1162	8.609	0.0436	B₁	1.0051
1133	8.826	0.7652	B₁	1.0051
1113	8.985	411.7	A₁	1.0051
1108	9.026	0.3927	B₂	1.0051
1085	9.214	3.636	B₂	1.0051
1082	9.241	0.366	A₁	1.0051
1074	9.307	0.4811	A₁	1.0051
1069	9.355	4.271	B₁	1.0051
1069	9.356	0	A₂	1.0051
1060	9.438	0.3196	A₁	1.0051
1055	9.479	0.0234	B₁	1.0051
1050	9.526	0	A₂	1.0051
1032	9.685	1.697	B₂	1.0051
941.1	10.63	0.0344	A₁	1.0051
936.3	10.68	0.0077	B₂	1.0051
923	10.83	0.0168	B₁	1.0051
921.3	10.85	0	A₂	1.0051
917.6	10.9	0.0001	B₂	1.0051
903.7	11.07	0.8343	B₁	1.0051
899	11.12	1.426	B₂	1.0051
898.3	11.13	1.215	A₁	1.0051
876.5	11.41	0	A₂	1.0051
815	12.27	0.4828	B₂	1.0051
813.8	12.29	1.98	A₁	1.0051
783.7	12.76	0	A₂	1.0051
782.2	12.78	0.0049	B₁	1.0051
771	12.97	0	A₂	1.0051
770.7	12.98	0.0198	B₁	1.0051
766.8	13.04	0	A₂	1.0051
756.5	13.22	0.0012	A₁	1.0051
755.6	13.23	0.0111	B₂	1.0051
734.5	13.62	0.0022	A₁	1.0051
732.1	13.66	0	B₁	1.0051
729.2	13.71	0.0059	B₂	1.0051
727.6	13.74	0	A₂	1.0051
724.8	13.8	1.727	B₂	1.0051
723.5	13.82	1.425	B₂	1.0051
715.3	13.98	0.2762	A₁	1.0051
714.2	14	0.176	B₂	1.0051
711.8	14.05	0.0012	B₁	1.0051
709	14.11	0	B₂	1.0051
707.5	14.13	0	A₂	1.0051
705.9	14.17	3.461	A₁	1.0051
705.5	14.17	2.198	B₂	1.0051
704.6	14.19	0	A₂	1.0051
703.5	14.22	2.06	A₁	1.0051
700.9	14.27	0.0115	B₁	1.0051
699.7	14.29	0.1115	A₁	1.0051
699.1	14.3	1.024	A₁	1.0051
698.7	14.31	0	A₂	1.0051
692.2	14.45	0.2336	B₂	1.0051
690.9	14.47	0.8421	B₁	1.0051
689.4	14.5	43.45	A₁	1.0051
687.4	14.55	0	A₂	1.0051
682.4	14.65	0.4005	B₁	1.0051
681.4	14.68	0.0514	A₁	1.0051
677.3	14.76	0	A₂	1.0051
674.3	14.83	0.1226	B₁	1.0051
673.5	14.85	0.0102	B₂	1.0051
666.8	15	0.0119	A₁	1.0051
665.9	15.02	30.37	B₁	1.0051
664.8	15.04	0	A₂	1.0051
662.3	15.1	1.564	B₁	1.0051
659.4	15.17	0.0038	B₂	1.0051
656.6	15.23	0	A₂	1.0051
654.9	15.27	0.0229	A₁	1.0051
650.5	15.37	4.945	B₂	1.0051
646.9	15.46	6.393	A₁	1.0051
625	16	7.712	B₂	1.0051
624.8	16	0	A₂	1.0051
624.5	16.01	0.1137	B₁	1.0051
621	16.1	1.394	A₁	1.0051
610.2	16.39	0.0066	B₂	1.0051
600.6	16.65	0	A₂	1.0051
591	16.92	0.0964	B₂	1.0051
561.6	17.81	43.65	B₁	1.0051
548.6	18.23	0.0256	B₁	1.0051
548.5	18.23	0	A₂	1.0051
544.9	18.35	0.0331	B₂	1.0051
544.3	18.37	0.0002	A₁	1.0051
539.8	18.53	0.0055	B₂	1.0051
533.8	18.73	1.248	A₁	1.0051
530.3	18.86	28.41	B₂	1.0051
530.3	18.86	0.0034	B₁	1.0051
526.5	18.99	0.1609	A₁	1.0051
522.1	19.15	0	A₂	1.0051
520.8	19.2	0.0001	B₂	1.0051
514.5	19.44	94.48	A₁	1.0051
508.1	19.68	0.0782	B₁	1.0051
507.3	19.71	0	A₂	1.0051
498.1	20.07	0	A₂	1.0051
496.5	20.14	9.556	B₁	1.0051
495.3	20.19	0	A₂	1.0051
491.2	20.36	2.002	A₁	1.0051
489	20.45	26.55	A₁	1.0051
486.5	20.56	0.5187	B₂	1.0051
476.5	20.98	0.0002	B₂	1.0051
462.9	21.6	0.026	B₁	1.0051
461.3	21.68	0	A₂	1.0051
449.1	22.27	0.0092	B₂	1.0051
447.8	22.33	0.0001	A₁	1.0051
440.6	22.7	0.5114	B₁	1.0051
419.8	23.82	0.1193	A₁	1.0051
408.4	24.48	0.1827	B₂	1.0051
397.7	25.14	0.2264	B₁	1.0051
396.4	25.22	26.2	A₁	1.0051
393.2	25.43	10.16	B₁	1.0051
393	25.45	0	A₂	1.0051
390.4	25.62	0.0002	A₁	1.0051
387.6	25.8	0	A₂	1.0051
374.6	26.7	0	A₂	1.0051
373.9	26.75	0.1537	B₁	1.0051
357.5	27.97	0.0012	B₂	1.0051
332.6	30.07	0	A₂	1.0051
325.3	30.74	0.0649	B₂	1.0051
324.7	30.8	66.92	A₁	1.0051
319.3	31.32	0.0005	B₂	1.0051
316.9	31.55	12.61	A₁	1.0051
315.9	31.66	0.0004	B₁	1.0051
300.3	33.3	0	A₂	1.0051
299.9	33.35	0.3041	B₁	1.0051
294.8	33.93	0.0159	B₂	1.0051
293.9	34.03	0.0142	A₁	1.0051
253	39.53	0.0063	A₁	1.0051
243.2	41.12	0	A₂	1.0051
241.7	41.38	0.0001	B₁	1.0051
216.8	46.12	0.0251	A₁	1.0051
20.07	498.3	0.0039	B₂	1.0051

Vibrations

Note(s):

# bp86/6-31g* freq scf=sym 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