NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.236	10.32	A₁	0.9597
3089	3.237	4.884	A₁	0.9597
3089	3.237	19.11	B₂	0.9597
3089	3.237	9.788	A₁	0.9597
3089	3.237	0.6333	B₂	0.9597
3089	3.238	1.592	B₂	0.9597
3077	3.25	0.084	A₁	0.9597
3076	3.251	0	A₁	0.9597
3076	3.251	0.0179	B₂	0.9597
3076	3.251	0.0384	A₁	0.9597
3076	3.251	0.6445	B₂	0.9597
3075	3.252	0.2823	B₂	0.9597
3072	3.255	2.509	A₁	0.9597
3072	3.256	5.576	B₂	0.9597
3071	3.256	1.513	A₁	0.9597
3071	3.256	1.519	B₂	0.9597
3071	3.256	0.0995	A₁	0.9597
3069	3.259	0.3593	A₁	0.9597
3069	3.259	0.0701	B₂	0.9597
1610	6.211	2.75	A₁	0.9691
1603	6.24	29.77	A₁	0.9691
1597	6.26	561.7	B₂	0.9691
1592	6.281	326.7	A₁	0.9691
1586	6.306	103.6	B₂	0.9691
1586	6.306	367.5	A₁	0.9691
1582	6.32	5.099	B₂	0.9691
1580	6.329	3.422	A₁	0.9691
1566	6.384	23.44	A₁	0.9691
1563	6.399	367.6	B₂	0.9691
1559	6.413	96.64	B₂	0.9691
1553	6.439	108.2	A₁	0.9691
1543	6.479	39.17	B₂	0.9691
1537	6.508	2.513	A₁	0.9691
1531	6.533	150.3	B₂	0.9691
1519	6.585	4.166	A₁	0.9691
1512	6.614	0.0048	B₂	0.9691
1500	6.667	357.2	B₂	0.9691
1495	6.688	28.85	A₁	0.9691
1486	6.73	107.9	B₂	0.9691
1485	6.734	128.1	A₁	0.9691
1473	6.791	71.65	B₂	0.9691
1472	6.793	33.01	A₁	0.9691
1461	6.844	78.75	B₂	0.9691
1459	6.852	7.226	A₁	0.9691
1454	6.879	38.29	B₂	0.9691
1452	6.888	0.507	A₁	0.9691
1443	6.932	6.69	A₁	0.9691
1440	6.942	238.6	B₂	0.9691
1432	6.981	82.95	B₂	0.9691
1432	6.983	33.27	A₁	0.9691
1422	7.031	4.743	A₁	0.9691
1422	7.032	2.401	B₂	0.9691
1417	7.059	6.329	B₂	0.9691
1411	7.089	4.779	A₁	0.9691
1406	7.114	0.2131	B₂	0.9691
1401	7.137	23.16	A₁	0.9691
1398	7.151	3.261	B₂	0.9691
1397	7.16	112.4	A₁	0.9691
1394	7.174	38.96	B₂	0.9691
1389	7.202	1.76	B₂	0.9691
1386	7.214	0.2484	A₁	0.9691
1386	7.214	7.442	B₂	0.9691
1379	7.253	1.917	A₁	0.9691
1369	7.304	189.5	B₂	0.9691
1367	7.318	1.638	A₁	0.9691
1363	7.337	81.66	A₁	0.9691
1358	7.362	68.28	B₂	0.9691
1357	7.369	6.52	A₁	0.9691
1340	7.462	76.42	B₂	0.9691
1334	7.495	472.3	B₂	0.9691
1333	7.499	210.8	A₁	0.9691
1319	7.58	67.11	B₂	0.9691
1318	7.585	18.48	A₁	0.9691
1307	7.65	1.456	B₂	0.9691
1301	7.687	25.4	A₁	0.9691
1277	7.831	17.65	B₂	0.9691
1277	7.831	28.83	A₁	0.9691
1274	7.85	0.1938	A₁	0.9691
1272	7.861	53.37	A₁	0.9691
1261	7.93	397.3	B₂	0.9691
1258	7.948	46.78	B₂	0.9691
1249	8.006	34.82	A₁	0.9691
1230	8.13	67.11	B₂	0.9691
1218	8.213	0.7291	A₁	0.9691
1210	8.261	20.66	B₂	0.9691
1208	8.278	0.0121	A₁	0.9691
1195	8.367	35.11	B₂	0.9691
1191	8.395	8.122	A₁	0.9691
1188	8.414	72.09	B₂	0.9691
1183	8.454	108.9	A₁	0.9691
1174	8.521	162.6	A₁	0.9691
1169	8.555	16.73	B₂	0.9691
1159	8.627	17	B₂	0.9691
1156	8.648	2.291	A₁	0.9691
1154	8.662	180.9	B₂	0.9691
1138	8.79	363.3	B₂	0.9691
1134	8.821	92.99	B₂	0.9691
1127	8.874	0.8611	A₁	0.9691
1119	8.938	0.2038	A₁	0.9691
1102	9.077	0.4191	B₂	0.9691
1083	9.236	0.6219	A₁	0.9691
1076	9.29	6.512	B₂	0.9794
1039	9.624	3.227	A₁	0.9794
1032	9.691	0.6057	A₁	0.9794
1011	9.895	7.758	B₂	0.9794
997.4	10.03	25.14	B₂	0.9794
988.4	10.12	0.1042	B₁	0.9794
988.1	10.12	0.3311	A₁	0.9794
983.9	10.16	23.06	A₁	0.9794
982.4	10.18	0.024	B₁	0.9794
980.1	10.2	0	A₂	0.9794
977.6	10.23	0.0234	B₁	0.9794
976.4	10.24	0	A₂	0.9794
974.9	10.26	0	A₂	0.9794
941.5	10.62	0.5336	B₂	0.9794
935.4	10.69	105.4	B₁	0.9794
932.1	10.73	0	A₂	0.9794
917.5	10.9	68.79	B₁	0.9794
909.5	10.99	0	A₂	0.9794
902	11.09	0.052	B₁	0.9794
900	11.11	0.0005	B₂	0.9794
891	11.22	8.776	A₁	0.9794
890.7	11.23	5.998	B₁	0.9794
886.7	11.28	0	A₂	0.9794
857.5	11.66	11.31	A₁	0.9794
851.1	11.75	34.38	B₁	0.9794
840.5	11.9	1.562	B₂	0.9794
832.8	12.01	0.2459	A₁	0.9794
831.2	12.03	0	A₂	0.9794
826.8	12.1	8.652	B₂	0.9794
820.4	12.19	1.483	B₁	0.9794
810.2	12.34	0	A₂	0.9794
807.1	12.39	4.256	B₂	0.9794
801.9	12.47	1.969	A₁	0.9794
799.2	12.51	0	A₂	0.9794
799.2	12.51	31.89	B₁	0.9794
771	12.97	6.794	A₁	0.9794
759.5	13.17	0.1469	B₂	0.9794
751.8	13.3	1.777	B₂	0.9794
750.6	13.32	0.0572	B₁	0.9794
738.6	13.54	0	A₂	0.9794
731.7	13.67	0.0805	B₁	0.9794
729.1	13.72	0.0107	B₁	0.9794
729.1	13.72	0	A₂	0.9794
726.2	13.77	4.057	A₁	0.9794
714.9	13.99	0	A₂	0.9794
714.1	14	0.745	B₂	0.9794
704.8	14.19	7.916	B₁	0.9794
699.1	14.3	0.8085	A₁	0.9794
688.9	14.52	0	A₂	0.9794
686.7	14.56	0.9215	B₁	0.9794
680	14.71	0.0294	A₁	0.9794
657.1	15.22	0	A₂	0.9794
648.2	15.43	0.9607	B₁	0.9794
647.2	15.45	1.347	B₂	0.9794
644.6	15.51	0.2344	B₂	0.9794
634.3	15.77	0.1951	A₁	0.9794
627.6	15.93	0.0701	A₁	0.9794
613.8	16.29	1.531	A₁	0.9794
613.3	16.31	1.24	B₁	0.9794
612.6	16.32	0.1303	B₂	0.9794
604	16.56	6.291	B₁	0.9794
603.2	16.58	0	A₂	0.9794
596.1	16.78	0	A₂	0.9794
593.4	16.85	0.0256	B₁	0.9794
588.5	16.99	0.1638	B₂	0.9794
587.2	17.03	1.358	A₁	0.9794
576.4	17.35	0	A₂	0.9794
576.1	17.36	0.4283	B₁	0.9794
569.1	17.57	0	A₂	0.9794
566.9	17.64	11.23	B₁	0.9794
561.2	17.82	0.0301	B₂	0.9794
555.5	18	3.787	B₁	0.9794
555.4	18	0	A₂	0.9794
551	18.15	0.1323	B₂	0.9794
549.4	18.2	0	A₂	0.9794
541.1	18.48	0.6596	A₁	0.9794
540.8	18.49	1.97	B₁	0.9794
531.1	18.83	6.828	A₁	0.9794
521.7	19.17	0.0785	B₂	0.9794
520.9	19.2	0.0008	B₁	0.9794
511.4	19.55	0.0524	B₂	0.9794
484.1	20.66	1.068	B₂	0.9794
482.8	20.71	0	A₂	0.9794
479.7	20.84	8.617	A₁	0.9794
477.5	20.94	5.304	A₁	0.9794
463.7	21.56	0.0279	B₂	0.9794
446.3	22.41	0.0263	B₁	0.9794
443.8	22.53	0	A₂	0.9794
441	22.67	0.4036	A₁	0.9794
413	24.21	0.0169	B₁	0.9794
412	24.27	0.0169	B₂	0.9794
398	25.13	1.865	A₁	0.9794
396.1	25.25	0	A₂	0.9794
395.5	25.29	1.763	B₁	0.9794
388.4	25.75	0	A₂	0.9794
381.9	26.18	0.375	B₁	0.9794
371	26.95	4.044	A₁	0.9794
365.2	27.38	0.0139	B₁	0.9794
360.5	27.74	0	A₂	0.9794
339	29.49	2.322	B₂	0.9794
324.8	30.79	0.0026	B₁	0.9794
322.7	30.99	0	A₂	0.9794
321.8	31.07	0.1364	B₂	0.9794
309.7	32.29	0.0212	A₁	0.9794
297	33.67	0	A₂	0.9794
294.6	33.95	0.2564	B₁	0.9794
274.7	36.4	0.0241	B₁	0.9794
272.2	36.74	8.168	A₁	0.9794
259.7	38.51	1.09	B₁	0.9794
250.4	39.93	0	A₂	0.9794
239.7	41.72	4.533	B₂	0.9794
232.1	43.08	4.096	A₁	0.9794
231.6	43.17	0	A₂	0.9794
228	43.85	5.473	B₁	0.9794
216.5	46.18	0.2443	B₂	0.9794
215.6	46.38	0.5987	B₁	0.9794
187.9	53.22	0	A₂	0.9794
172.3	58.02	1.005	B₁	0.9794
143.6	69.62	0.0936	B₁	0.9794
132.5	75.47	0	A₂	0.9794
118.8	84.17	0	A₂	0.9794
114.3	87.5	0.0728	B₁	0.9794
85.42	117.1	0.5305	B₁	0.9794
71.6	139.7	0	A₂	0.9794
49.62	201.5	5.834	B₁	0.9794
39.45	253.5	0	A₂	0.9794
33.72	296.6	0.5578	B₁	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