NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3097	3.229	1.856	A₁	0.9597
3097	3.229	1.243	B₂	0.9597
3096	3.23	0.1433	A₁	0.9597
3096	3.23	3.109	B₂	0.9597
3090	3.236	9.809	A₁	0.9597
3090	3.237	3.069	B₂	0.9597
3086	3.241	0.1669	A₁	0.9597
3086	3.241	0.6183	B₂	0.9597
3084	3.243	0.2894	A₁	0.9597
3083	3.243	0.0323	B₂	0.9597
3082	3.244	0.036	A₁	0.9597
3082	3.244	0.3358	B₂	0.9597
3079	3.247	0.3388	A₁	0.9597
3077	3.25	0.0634	A₁	0.9597
3076	3.251	0.0482	B₂	0.9597
3075	3.252	1.167	A₁	0.9597
3074	3.253	1.611	B₂	0.9597
3072	3.255	1.305	A₁	0.9597
1641	6.095	20.95	A₁	0.9691
1634	6.12	174.1	B₂	0.9691
1622	6.165	89.84	A₁	0.9691
1615	6.191	0.094	B₂	0.9691
1611	6.205	101.7	A₁	0.9691
1607	6.224	19.21	B₂	0.9691
1602	6.243	17.8	B₂	0.9691
1600	6.251	3.26	A₁	0.9691
1588	6.297	0.2487	B₂	0.9691
1587	6.299	16.22	A₁	0.9691
1582	6.322	0.384	A₁	0.9691
1571	6.365	0.2538	B₂	0.9691
1565	6.388	7.995	A₁	0.9691
1557	6.421	0.0005	B₂	0.9691
1519	6.582	1.523	B₂	0.9691
1516	6.598	28.77	A₁	0.9691
1508	6.632	56.95	B₂	0.9691
1496	6.685	0.1574	A₁	0.9691
1492	6.702	38.88	A₁	0.9691
1488	6.721	14.61	B₂	0.9691
1487	6.726	12.97	A₁	0.9691
1474	6.782	16.05	B₂	0.9691
1471	6.796	6.486	A₁	0.9691
1459	6.855	24.81	A₁	0.9691
1458	6.859	1.952	B₂	0.9691
1453	6.882	3.169	A₁	0.9691
1448	6.905	5.293	B₂	0.9691
1428	7.004	0.0003	A₁	0.9691
1424	7.024	3.045	B₂	0.9691
1417	7.059	0.4439	A₁	0.9691
1416	7.063	3.349	B₂	0.9691
1411	7.085	0.0438	B₂	0.9691
1405	7.116	77.96	A₁	0.9691
1404	7.12	0.0697	B₂	0.9691
1404	7.123	1.142	A₁	0.9691
1403	7.126	10.4	B₂	0.9691
1399	7.146	3.4	B₂	0.9691
1387	7.208	0.5464	A₁	0.9691
1386	7.215	0.3914	B₂	0.9691
1381	7.241	17.1	B₂	0.9691
1374	7.276	0.34	A₁	0.9691
1366	7.319	1.903	B₂	0.9691
1365	7.328	121	A₁	0.9691
1340	7.462	0.0745	B₂	0.9691
1328	7.533	8.042	B₂	0.9691
1324	7.552	0.219	A₁	0.9691
1322	7.566	2.397	A₁	0.9691
1307	7.651	3.757	B₂	0.9691
1300	7.695	2.646	A₁	0.9691
1297	7.709	7.032	A₁	0.9691
1296	7.718	21.71	B₂	0.9691
1292	7.74	1.572	A₁	0.9691
1288	7.765	1.738	B₂	0.9691
1276	7.838	30.19	A₁	0.9691
1269	7.879	0.3	B₂	0.9691
1261	7.93	62.46	A₁	0.9691
1254	7.977	5.97	B₂	0.9691
1242	8.05	0.7236	A₁	0.9691
1236	8.091	1.397	B₂	0.9691
1225	8.166	2.836	A₁	0.9691
1209	8.27	0.0728	B₂	0.9691
1202	8.317	0.7383	A₁	0.9691
1192	8.392	1.283	A₁	0.9691
1191	8.395	0.2579	B₂	0.9691
1180	8.472	6.354	B₂	0.9691
1177	8.5	15.69	A₁	0.9691
1169	8.557	15.73	A₁	0.9691
1167	8.569	12.29	B₂	0.9691
1155	8.659	5.977	B₂	0.9691
1153	8.677	0.1148	A₁	0.9691
1148	8.713	0.5295	B₂	0.9691
1124	8.896	0.1583	A₁	0.9691
1110	9.006	0.2231	A₁	0.9691
1105	9.048	0.0036	B₂	0.9691
1097	9.114	0.5506	B₂	0.9691
1088	9.187	0.1576	B₂	0.9691
1042	9.6	1.535	A₁	0.9794
1033	9.678	3.052	B₂	0.9794
1000	10	0.0899	A₁	0.9794
998.3	10.02	7.974	A₁	0.9794
991.6	10.09	5.714	A₁	0.9794
989.9	10.1	0.8459	B₂	0.9794
986.2	10.14	0.0514	B₁	0.9794
985.4	10.15	0.032	B₁	0.9794
984.4	10.16	10.19	B₂	0.9794
983.9	10.16	0	A₂	0.9794
982	10.18	0	A₂	0.9794
980.8	10.2	0.29	B₁	0.9794
979.4	10.21	0	A₂	0.9794
931.5	10.74	131	B₁	0.9794
929.5	10.76	0	A₂	0.9794
917.9	10.89	45.93	B₁	0.9794
909.4	11	0	A₂	0.9794
904.5	11.06	10.91	B₁	0.9794
900.4	11.11	6.127	B₁	0.9794
878.2	11.39	0.0169	A₁	0.9794
860.5	11.62	0.1317	B₂	0.9794
836.1	11.96	0	A₂	0.9794
833.7	11.99	7.79	A₁	0.9794
832.9	12.01	6.861	B₂	0.9794
829.1	12.06	0.443	B₂	0.9794
827.8	12.08	0.8755	A₁	0.9794
827.6	12.08	0	A₂	0.9794
824.7	12.13	0.0472	B₁	0.9794
817	12.24	0.0272	A₁	0.9794
814.9	12.27	0.1016	B₂	0.9794
807.6	12.38	0.0619	B₁	0.9794
807.4	12.39	0	A₂	0.9794
798	12.53	56.72	B₁	0.9794
755.6	13.23	0	A₂	0.9794
753.9	13.26	0.0605	B₂	0.9794
751.5	13.31	0.1687	B₂	0.9794
751.1	13.31	0.2219	B₁	0.9794
750.8	13.32	0.6294	A₁	0.9794
746	13.4	0.0276	B₁	0.9794
745.9	13.41	0	A₂	0.9794
739	13.53	0.0421	B₁	0.9794
738.3	13.54	0	A₂	0.9794
708.9	14.11	0.0134	A₁	0.9794
707.8	14.13	19.49	B₁	0.9794
685.1	14.6	1.015	B₁	0.9794
682.6	14.65	0	A₂	0.9794
672.3	14.87	0.1287	B₁	0.9794
669.3	14.94	0	A₂	0.9794
648.6	15.42	0.5591	B₂	0.9794
647.3	15.45	2.826	A₁	0.9794
646.6	15.46	0.0307	A₁	0.9794
645.6	15.49	1.387	B₂	0.9794
621.9	16.08	0.8861	A₁	0.9794
616.2	16.23	0	A₂	0.9794
616.2	16.23	0.0077	A₁	0.9794
615.6	16.24	0.1636	B₁	0.9794
614.9	16.26	0.0002	B₂	0.9794
605.2	16.52	0.2866	B₁	0.9794
596.6	16.76	0.8104	B₁	0.9794
594.1	16.83	0	A₂	0.9794
591	16.92	0.7368	B₂	0.9794
590.5	16.93	0.1957	A₁	0.9794
587.9	17.01	0	A₂	0.9794
585.4	17.08	0.094	B₁	0.9794
565.3	17.69	3.855	A₁	0.9794
563.6	17.74	0	A₂	0.9794
562	17.79	4.791	B₂	0.9794
559.6	17.87	5.41	B₁	0.9794
554.5	18.03	0	A₂	0.9794
548.9	18.22	12.3	B₁	0.9794
533.8	18.73	0.1164	B₂	0.9794
529	18.9	0.4346	B₂	0.9794
527.4	18.96	0.8885	B₁	0.9794
526	19.01	0	A₂	0.9794
502.2	19.91	5.323	A₁	0.9794
498.9	20.04	2.708	B₂	0.9794
489.2	20.44	0.3778	B₂	0.9794
483.7	20.67	0.002	A₁	0.9794
465.4	21.49	0.343	A₁	0.9794
464.4	21.53	0.3625	B₂	0.9794
448.4	22.3	0.0504	B₁	0.9794
433.7	23.06	0.1218	B₁	0.9794
432.5	23.12	0	A₂	0.9794
387.5	25.8	0	A₂	0.9794
386.4	25.88	0.0778	A₁	0.9794
386.2	25.89	0.0103	B₁	0.9794
378.6	26.41	0	A₂	0.9794
373.9	26.75	0.0394	B₁	0.9794
373.1	26.81	0.543	B₂	0.9794
372	26.88	0.7085	A₁	0.9794
370.1	27.02	0.0224	B₁	0.9794
340.7	29.35	0	A₂	0.9794
338.5	29.55	0.8059	B₂	0.9794
336.8	29.69	0.0064	B₁	0.9794
325.1	30.76	0.0115	A₁	0.9794
291.6	34.3	0	A₂	0.9794
288.8	34.63	0	A₂	0.9794
282.8	35.36	1.591	B₁	0.9794
266.6	37.5	2.298	A₁	0.9794
265.7	37.63	1.578	B₂	0.9794
250.6	39.91	0.1027	B₂	0.9794
249.8	40.03	0.2212	A₁	0.9794
237.7	42.07	0.2279	B₁	0.9794
233.4	42.85	0	A₂	0.9794
231.6	43.18	5.785	B₁	0.9794
207.1	48.28	0	A₂	0.9794
206.3	48.48	0.0004	B₁	0.9794
139.7	71.56	0	A₂	0.9794
136.8	73.11	0.0394	B₁	0.9794
132.9	75.22	0	A₂	0.9794
130.3	76.76	0.0049	B₁	0.9794
94.05	106.3	0.1121	B₁	0.9794
69.05	144.8	0	A₂	0.9794
61.1	163.7	4.808	B₁	0.9794
35.18	284.3	0	A₂	0.9794
34.48	290	0.0348	B₁	0.9794

Vibrations

Note(s):

# b3lyp/6-31G* freq guess=check geom=check int=grid=ultrafine
# pop=r g gfprint

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