NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3123	3.203	41.83	A₁	0.9597
3122	3.203	31.46	B₂	0.9597
3121	3.204	0.5287	A₁	0.9597
3104	3.221	0.341	B₂	0.9597
3102	3.224	0.0719	A₁	0.9597
3100	3.226	0.1774	B₂	0.9597
3080	3.246	40.64	A₁	0.9597
3080	3.246	46.19	B₂	0.9597
3080	3.247	12.83	A₁	0.9597
3079	3.247	24.42	A₁	0.9597
3078	3.249	7.616	B₂	0.9597
3070	3.257	0.086	A₁	0.9597
3070	3.257	17.44	B₂	0.9597
3066	3.262	0.024	B₂	0.9597
3066	3.262	2.878	A₁	0.9597
3065	3.263	3.239	B₂	0.9597
3062	3.266	11.12	A₁	0.9597
3062	3.266	11.61	B₂	0.9597
3061	3.267	3.337	A₁	0.9597
3061	3.267	0.3437	B₂	0.9597
1621	6.169	37.24	A₁	0.9691
1603	6.239	163	B₂	0.9691
1601	6.245	60.17	A₁	0.9691
1599	6.253	61.22	B₂	0.9691
1594	6.272	64.22	B₂	0.9691
1591	6.285	59.92	A₁	0.9691
1589	6.292	63.13	A₁	0.9691
1585	6.308	1.364	A₁	0.9691
1582	6.323	138.6	B₂	0.9691
1577	6.34	57.84	B₂	0.9691
1573	6.359	62.75	B₂	0.9691
1566	6.387	0.1067	A₁	0.9691
1557	6.424	12.25	B₂	0.9691
1553	6.437	1.297	A₁	0.9691
1544	6.476	94.82	B₂	0.9691
1536	6.511	3.979	A₁	0.9691
1522	6.571	19.09	B₂	0.9691
1520	6.581	0.1194	A₁	0.9691
1504	6.651	1.857	A₁	0.9691
1502	6.659	33.04	B₂	0.9691
1488	6.719	4.595	A₁	0.9691
1487	6.726	23.11	B₂	0.9691
1482	6.747	4.608	A₁	0.9691
1474	6.783	10.25	B₂	0.9691
1467	6.818	0.301	B₂	0.9691
1460	6.849	2.714	B₂	0.9691
1457	6.863	11.52	A₁	0.9691
1451	6.892	1.239	A₁	0.9691
1450	6.897	42.75	B₂	0.9691
1438	6.952	12.45	A₁	0.9691
1437	6.958	0.9304	B₂	0.9691
1421	7.035	0.6192	A₁	0.9691
1417	7.056	16.02	B₂	0.9691
1412	7.083	14.65	A₁	0.9691
1409	7.098	0.6289	B₂	0.9691
1405	7.117	3.561	A₁	0.9691
1403	7.126	15.47	B₂	0.9691
1399	7.146	0.0505	B₂	0.9691
1397	7.16	3.739	A₁	0.9691
1395	7.171	4.63	A₁	0.9691
1381	7.241	0.2522	B₂	0.9691
1381	7.242	3.035	A₁	0.9691
1378	7.257	2.267	A₁	0.9691
1376	7.27	38.72	B₂	0.9691
1368	7.308	0.0176	A₁	0.9691
1355	7.378	8.371	B₂	0.9691
1354	7.387	53.7	A₁	0.9691
1349	7.416	128.4	B₂	0.9691
1340	7.463	17.48	A₁	0.9691
1335	7.493	51.98	B₂	0.9691
1331	7.513	6.348	B₂	0.9691
1329	7.522	0.2962	A₁	0.9691
1326	7.541	6.845	A₁	0.9691
1323	7.558	8.831	A₁	0.9691
1309	7.639	7.691	B₂	0.9691
1299	7.7	3.842	B₂	0.9691
1295	7.723	50.14	A₁	0.9691
1289	7.76	147.1	A₁	0.9691
1274	7.847	174.4	A₁	0.9691
1273	7.854	82.93	B₂	0.9691
1269	7.88	0.417	A₁	0.9691
1267	7.896	48.47	B₂	0.9691
1256	7.962	226.9	A₁	0.9691
1250	8.003	0.2466	B₂	0.9691
1245	8.03	118.6	A₁	0.9691
1224	8.17	0.3525	B₂	0.9691
1218	8.211	22.83	A₁	0.9691
1208	8.278	1.671	A₁	0.9691
1206	8.295	4.281	B₂	0.9691
1192	8.386	0.0704	B₂	0.9691
1190	8.405	89.02	A₁	0.9691
1175	8.513	57.53	B₂	0.9691
1174	8.521	2.453	A₁	0.9691
1167	8.572	15.36	A₁	0.9691
1165	8.581	1.011	B₂	0.9691
1159	8.628	20.5	A₁	0.9691
1157	8.643	5.326	B₂	0.9691
1139	8.777	2.221	B₂	0.9691
1139	8.783	0.8124	A₁	0.9691
1129	8.86	2.492	A₁	0.9691
1107	9.03	6.584	A₁	0.9691
1102	9.078	0.0421	B₂	0.9691
1090	9.171	0.2038	B₂	0.9691
1085	9.22	1.921	A₁	0.9691
1072	9.328	0.3158	B₂	0.9794
1071	9.338	7.951	A₁	0.9794
1040	9.618	2.216	B₂	0.9794
1026	9.744	0.0238	A₁	0.9794
996.3	10.04	0.3901	B₂	0.9794
991.3	10.09	5.655	B₂	0.9794
970.3	10.31	0	A₂	0.9794
967.6	10.33	0.0078	B₁	0.9794
967.1	10.34	11.7	A₁	0.9794
966.4	10.35	0.0288	B₁	0.9794
965.3	10.36	0	A₂	0.9794
960.1	10.42	0	A₂	0.9794
948.4	10.54	4.255	B₁	0.9794
946.5	10.57	0	A₂	0.9794
941.9	10.62	0.0002	A₁	0.9794
937.2	10.67	2.677	B₂	0.9794
905.3	11.05	111.4	B₁	0.9794
905.2	11.05	0.0186	B₂	0.9794
899.1	11.12	0	A₂	0.9794
896	11.16	0.1871	B₁	0.9794
887.7	11.26	11.09	B₁	0.9794
886.4	11.28	0	A₂	0.9794
876.7	11.41	0	A₂	0.9794
863	11.59	0.0969	B₂	0.9794
846.6	11.81	0.2219	A₁	0.9794
843.4	11.86	0.8921	B₂	0.9794
829.6	12.05	6.917	A₁	0.9794
824.8	12.12	1.238	B₁	0.9794
823.9	12.14	0.485	A₁	0.9794
817.7	12.23	0	A₂	0.9794
808.6	12.37	6.865	B₁	0.9794
808.3	12.37	0	A₂	0.9794
806.4	12.4	2.428	A₁	0.9794
798.3	12.53	0	A₂	0.9794
793	12.61	0.9703	B₂	0.9794
792.6	12.62	12.05	B₁	0.9794
784.7	12.74	94.38	B₁	0.9794
762.4	13.12	0.1553	B₂	0.9794
755.7	13.23	0.9193	A₁	0.9794
743.3	13.45	1.986	B₂	0.9794
742.8	13.46	0	A₂	0.9794
739.1	13.53	0	A₂	0.9794
737.2	13.57	0.0741	B₁	0.9794
725.7	13.78	0	A₂	0.9794
723.6	13.82	0.0216	B₁	0.9794
720.3	13.88	0.5768	B₂	0.9794
717.8	13.93	13.94	B₁	0.9794
717.8	13.93	0.312	A₁	0.9794
710.3	14.08	0	A₂	0.9794
699.1	14.3	4.627	B₁	0.9794
680.8	14.69	0	A₂	0.9794
675.4	14.81	0.003	B₂	0.9794
655.4	15.26	0.0208	B₁	0.9794
649.6	15.39	0.0477	A₁	0.9794
643.3	15.55	0	A₂	0.9794
643.2	15.55	0.5583	B₂	0.9794
639.8	15.63	1.473	B₂	0.9794
635.2	15.74	0.7624	A₁	0.9794
631.9	15.82	0	A₂	0.9794
621.6	16.09	0.4779	A₁	0.9794
615.8	16.24	0.5122	B₁	0.9794
607.6	16.46	2.118	A₁	0.9794
601.1	16.64	0	A₂	0.9794
600.2	16.66	0.1575	B₁	0.9794
600.1	16.66	0.2446	B₂	0.9794
594.2	16.83	0	A₂	0.9794
591.2	16.92	0.1432	B₂	0.9794
585.8	17.07	0	A₂	0.9794
582.6	17.16	3.498	B₁	0.9794
575.3	17.38	1.174	B₁	0.9794
565.1	17.7	0	A₂	0.9794
561.1	17.82	0.7588	B₂	0.9794
560.3	17.85	0.0019	A₁	0.9794
559.2	17.88	0	A₂	0.9794
558.4	17.91	4.718	B₁	0.9794
554.7	18.03	0.0222	A₁	0.9794
546	18.31	1.567	B₁	0.9794
544.3	18.37	0.2635	B₂	0.9794
542.4	18.44	0	A₂	0.9794
523.8	19.09	0.0271	B₂	0.9794
517.9	19.31	0.5149	B₁	0.9794
508.5	19.67	6.121	A₁	0.9794
504.4	19.82	1.336	B₁	0.9794
492.8	20.29	1.159	B₂	0.9794
488.5	20.47	0.009	B₂	0.9794
480.3	20.82	0.2837	A₁	0.9794
473.3	21.13	0.246	A₁	0.9794
472.5	21.16	0	A₂	0.9794
470.1	21.27	0.1025	B₂	0.9794
450	22.22	0	A₂	0.9794
431.2	23.19	0.0339	B₁	0.9794
415.8	24.05	0.5227	B₂	0.9794
404.1	24.75	0	A₂	0.9794
398.7	25.08	0.6002	B₁	0.9794
390	25.64	0	A₂	0.9794
384.4	26.01	0	A₂	0.9794
382.4	26.15	0.282	B₁	0.9794
381.1	26.24	0.3157	A₁	0.9794
362.6	27.58	0	A₂	0.9794
354.1	28.24	0.0737	B₂	0.9794
344.8	29.01	0.1457	A₁	0.9794
337	29.67	0.194	B₂	0.9794
331.3	30.19	0	A₂	0.9794
328.8	30.42	0.0415	B₁	0.9794
320.4	31.21	0.0131	A₁	0.9794
316.2	31.62	0	A₂	0.9794
313.7	31.88	0.0017	B₁	0.9794
303.3	32.97	0.1831	A₁	0.9794
285	35.08	0.2607	B₁	0.9794
273.9	36.51	0	A₂	0.9794
268.6	37.23	8.138	A₁	0.9794
248.1	40.31	1.014	B₁	0.9794
233.3	42.86	0.4482	A₁	0.9794
232.3	43.04	1.008	B₂	0.9794
224.9	44.46	0	A₂	0.9794
221.1	45.24	2.389	B₁	0.9794
215.5	46.41	1.572	B₂	0.9794
203.3	49.19	2.052	B₁	0.9794
196.4	50.93	0	A₂	0.9794
145.2	68.88	0	A₂	0.9794
139.3	71.77	0.0715	B₁	0.9794
123.5	81	0	A₂	0.9794
121.7	82.16	0.006	B₁	0.9794
109.9	91.02	0.0932	B₁	0.9794
108.6	92.1	0	A₂	0.9794
63.85	156.6	0.2724	B₁	0.9794
55.36	180.6	3.508	B₁	0.9794
45.67	219	0	A₂	0.9794
25.93	385.6	0.0194	B₁	0.9794
21.93	456	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