NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3052	3.276	212.4	A	0.9597
3051	3.277	112.1	A	0.9597
3050	3.278	11.99	A	0.9597
3050	3.279	232.8	A	0.9597
3046	3.283	173.6	A	0.9597
3037	3.293	39.1	A	0.9597
3036	3.293	122.7	A	0.9597
3035	3.295	28.53	A	0.9597
3034	3.296	56.94	A	0.9597
3033	3.297	29.73	A	0.9597
3033	3.298	22.97	A	0.9597
3031	3.299	1.289	A	0.9597
3031	3.299	55.5	A	0.9597
3030	3.3	4.824	A	0.9597
3029	3.301	4.174	A	0.9597
3028	3.302	0.7701	A	0.9597
3028	3.303	19.76	A	0.9597
3026	3.305	7.772	A	0.9597
3019	3.313	61.48	A	0.9597
3000	3.334	19.87	A	0.9597
1655	6.042	9.134	A	0.9691
1638	6.105	15.2	A	0.9691
1614	6.196	1.175	A	0.9691
1602	6.242	31.53	A	0.9691
1597	6.263	17.95	A	0.9691
1595	6.268	11.59	A	0.9691
1592	6.282	15.16	A	0.9691
1588	6.299	101.6	A	0.9691
1584	6.312	30.7	A	0.9691
1576	6.345	35.81	A	0.9691
1571	6.366	10.61	A	0.9691
1570	6.369	30.26	A	0.9691
1565	6.389	10.99	A	0.9691
1552	6.444	13.31	A	0.9691
1542	6.486	4.89	A	0.9691
1535	6.513	70.85	A	0.9691
1529	6.541	9.065	A	0.9691
1522	6.571	38.63	A	0.9691
1507	6.635	24.75	A	0.9691
1499	6.67	9.787	A	0.9691
1494	6.694	5.746	A	0.9691
1484	6.737	5.551	A	0.9691
1483	6.743	0.3592	A	0.9691
1478	6.767	2.078	A	0.9691
1473	6.791	19.87	A	0.9691
1468	6.813	15.34	A	0.9691
1464	6.832	6.234	A	0.9691
1458	6.857	101	A	0.9691
1452	6.886	5.878	A	0.9691
1446	6.915	49.35	A	0.9691
1441	6.939	4.976	A	0.9691
1437	6.959	45.75	A	0.9691
1434	6.971	16.77	A	0.9691
1430	6.995	11.86	A	0.9691
1424	7.024	0.7336	A	0.9691
1421	7.04	10.35	A	0.9691
1413	7.078	2.241	A	0.9691
1408	7.103	5.396	A	0.9691
1403	7.127	17.32	A	0.9691
1400	7.142	14.33	A	0.9691
1397	7.16	39.85	A	0.9691
1396	7.165	50.4	A	0.9691
1388	7.203	18.13	A	0.9691
1385	7.219	32.59	A	0.9691
1380	7.248	4.423	A	0.9691
1378	7.255	2.112	A	0.9691
1375	7.272	3.779	A	0.9691
1370	7.302	86.26	A	0.9691
1366	7.319	19.75	A	0.9691
1363	7.339	57.73	A	0.9691
1360	7.355	16.09	A	0.9691
1350	7.407	7.052	A	0.9691
1343	7.445	8.674	A	0.9691
1339	7.471	42.44	A	0.9691
1333	7.502	145.1	A	0.9691
1326	7.543	29.34	A	0.9691
1318	7.585	129	A	0.9691
1313	7.615	12.82	A	0.9691
1307	7.65	16.03	A	0.9691
1302	7.68	227.6	A	0.9691
1296	7.717	249.6	A	0.9691
1292	7.738	53.56	A	0.9691
1278	7.823	67.33	A	0.9691
1272	7.861	85.6	A	0.9691
1270	7.877	4.689	A	0.9691
1269	7.881	31.22	A	0.9691
1267	7.894	23.85	A	0.9691
1260	7.936	115.6	A	0.9691
1250	7.999	103.1	A	0.9691
1241	8.059	218.5	A	0.9691
1230	8.129	291.4	A	0.9691
1213	8.246	60.83	A	0.9691
1205	8.3	68.16	A	0.9691
1197	8.357	11.61	A	0.9691
1190	8.406	95.84	A	0.9691
1185	8.438	7.675	A	0.9691
1178	8.49	48.42	A	0.9691
1177	8.497	72.82	A	0.9691
1168	8.565	151.4	A	0.9691
1162	8.603	5.865	A	0.9691
1155	8.66	7.589	A	0.9691
1143	8.745	4.078	A	0.9691
1139	8.776	92.38	A	0.9691
1135	8.81	117.6	A	0.9691
1132	8.838	175.9	A	0.9691
1123	8.903	166.2	A	0.9691
1121	8.922	32.86	A	0.9691
1096	9.122	97.18	A	0.9691
1081	9.251	21.39	A	0.9691
1078	9.275	101.6	A	0.9794
1057	9.459	62.29	A	0.9794
1051	9.516	6.458	A	0.9794
1037	9.646	0.0942	A	0.9794
1024	9.769	7.677	A	0.9794
1013	9.873	13.49	A	0.9794
996.1	10.04	4.652	A	0.9794
987.3	10.13	0.4296	A	0.9794
982.9	10.17	6.013	A	0.9794
966.3	10.35	107	A	0.9794
952.4	10.5	0.3036	A	0.9794
937.1	10.67	0.011	A	0.9794
933.5	10.71	0.0222	A	0.9794
931.2	10.74	0.0221	A	0.9794
926.3	10.8	0.117	A	0.9794
915.4	10.92	39.35	A	0.9794
911.7	10.97	0.0023	A	0.9794
899.2	11.12	1.694	A	0.9794
883.4	11.32	13.82	A	0.9794
874.5	11.43	7.746	A	0.9794
871.9	11.47	7.625	A	0.9794
864.7	11.56	110.5	A	0.9794
856.9	11.67	3.659	A	0.9794
853.7	11.71	54.13	A	0.9794
850.5	11.76	13.17	A	0.9794
848.1	11.79	11.35	A	0.9794
845.8	11.82	4.39	A	0.9794
844.7	11.84	5.404	A	0.9794
831.1	12.03	0.7915	A	0.9794
826.6	12.1	7.67	A	0.9794
819.7	12.2	2.367	A	0.9794
816.9	12.24	6.653	A	0.9794
813.9	12.29	7.455	A	0.9794
799.6	12.51	2.139	A	0.9794
795.3	12.57	1.335	A	0.9794
789.2	12.67	0.2241	A	0.9794
780.8	12.81	4.951	A	0.9794
780	12.82	1.672	A	0.9794
773.6	12.93	2.758	A	0.9794
772.3	12.95	18.64	A	0.9794
770.3	12.98	0.0692	A	0.9794
762.2	13.12	6.001	A	0.9794
755.2	13.24	5.876	A	0.9794
754.5	13.25	0.0808	A	0.9794
743.8	13.45	0.434	A	0.9794
742.9	13.46	0.0061	A	0.9794
738.7	13.54	0.4229	A	0.9794
737.2	13.56	4.973	A	0.9794
733.9	13.63	4.28	A	0.9794
730.7	13.69	4.109	A	0.9794
717.8	13.93	4.612	A	0.9794
711	14.07	4.055	A	0.9794
710.3	14.08	0.001	A	0.9794
701.1	14.26	0.3808	A	0.9794
698	14.33	0.0744	A	0.9794
685.1	14.6	0.12	A	0.9794
684	14.62	4.478	A	0.9794
673.8	14.84	2.429	A	0.9794
670.9	14.9	1.672	A	0.9794
657.4	15.21	0.7056	A	0.9794
646.6	15.46	0.0785	A	0.9794
645.9	15.48	2.318	A	0.9794
637.2	15.69	2.721	A	0.9794
636.5	15.71	0.2432	A	0.9794
633.2	15.79	7.495	A	0.9794
624.9	16	1.056	A	0.9794
622.5	16.07	0.0674	A	0.9794
613.7	16.29	0.1663	A	0.9794
608.8	16.43	8.454	A	0.9794
597.5	16.74	0.008	A	0.9794
596.3	16.77	0.4383	A	0.9794
595.5	16.79	6.048	A	0.9794
595.2	16.8	1.273	A	0.9794
591.1	16.92	1.29	A	0.9794
590.1	16.95	3.587	A	0.9794
582.1	17.18	1.519	A	0.9794
578.7	17.28	11.84	A	0.9794
567.4	17.62	0.07	A	0.9794
566.9	17.64	22.58	A	0.9794
565.9	17.67	3.018	A	0.9794
552.9	18.09	0.01	A	0.9794
548.2	18.24	0.1289	A	0.9794
546.9	18.29	7.47	A	0.9794
544.5	18.37	0.3827	A	0.9794
539.8	18.52	1.615	A	0.9794
537.5	18.6	0.2238	A	0.9794
530	18.87	0.8609	A	0.9794
523.1	19.12	0.2223	A	0.9794
517.8	19.31	0.002	A	0.9794
516.2	19.37	0.0659	A	0.9794
509.6	19.62	0.7845	A	0.9794
497.8	20.09	0.4974	A	0.9794
492.9	20.29	0.4325	A	0.9794
488.3	20.48	2.13	A	0.9794
482.9	20.71	25.64	A	0.9794
479.2	20.87	0.0968	A	0.9794
470.2	21.27	3.482	A	0.9794
453.6	22.05	0.0012	A	0.9794
431	23.2	4.173	A	0.9794
422.2	23.69	0.0024	A	0.9794
420.4	23.79	2.118	A	0.9794
414.3	24.14	0.1144	A	0.9794
412.7	24.23	1.848	A	0.9794
403.5	24.78	0.0556	A	0.9794
402.4	24.85	3.381	A	0.9794
398.2	25.12	0.4536	A	0.9794
394.2	25.37	0.1337	A	0.9794
381.6	26.21	0.9267	A	0.9794
369.6	27.06	0.4306	A	0.9794
356.5	28.05	0.0161	A	0.9794
351.7	28.43	3.622	A	0.9794
350	28.57	0.1959	A	0.9794
335.3	29.82	0.1683	A	0.9794
329.7	30.33	0.2299	A	0.9794
316.2	31.63	5.331	A	0.9794
315.8	31.66	0.0172	A	0.9794
312.8	31.97	2.026	A	0.9794
304.5	32.84	0	A	0.9794
296.4	33.73	1.011	A	0.9794
272	36.76	0.0058	A	0.9794
268.1	37.29	0.0079	A	0.9794
261.1	38.3	3.52	A	0.9794
254.6	39.28	0.0459	A	0.9794
252.5	39.6	0.0065	A	0.9794
247.2	40.45	0.0004	A	0.9794
235.9	42.4	0.0813	A	0.9794
227.3	44	0.121	A	0.9794
224.8	44.49	0.2276	A	0.9794
220.9	45.26	1.129	A	0.9794
203.1	49.23	15.93	A	0.9794
185.2	54	0.3798	A	0.9794
181.8	55.01	0.2262	A	0.9794
169.8	58.91	0.3758	A	0.9794
159	62.88	1.088	A	0.9794
133.8	74.73	0.0003	A	0.9794
117.5	85.13	0.0055	A	0.9794
114.9	87.03	0.0545	A	0.9794
86.17	116.1	0.0146	A	0.9794
81.73	122.4	0.0212	A	0.9794
66.9	149.5	0.0083	A	0.9794
41.84	239	0.0113	A	0.9794
37.49	266.7	0.0005	A	0.9794
21.23	471.1	0.3173	A	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