NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3090	3.236	8.839	A	0.9597
3090	3.236	9.557	A	0.9597
3090	3.236	0.2652	A	0.9597
3089	3.237	2.511	A	0.9597
3089	3.237	4.743	A	0.9597
3084	3.242	0.2843	A	0.9597
3084	3.243	0.0356	A	0.9597
3078	3.249	0.0228	A	0.9597
3077	3.249	0.0544	A	0.9597
3077	3.25	0.0696	A	0.9597
3077	3.25	0.2007	A	0.9597
3077	3.25	0.0221	A	0.9597
3073	3.254	0.1126	A	0.9597
3073	3.254	3.466	A	0.9597
3072	3.255	2.278	A	0.9597
3072	3.255	0.12	A	0.9597
1662	6.015	0.0203	A	0.9691
1641	6.095	0.2613	A	0.9691
1586	6.307	352.8	A	0.9691
1585	6.308	43.16	A	0.9691
1579	6.333	2.293	A	0.9691
1572	6.361	3.41	A	0.9691
1567	6.381	44.35	A	0.9691
1560	6.411	500.2	A	0.9691
1557	6.422	40.92	A	0.9691
1554	6.434	8.463	A	0.9691
1546	6.469	1.016	A	0.9691
1537	6.508	9.521	A	0.9691
1530	6.534	16.34	A	0.9691
1530	6.537	60.58	A	0.9691
1508	6.631	17.9	A	0.9691
1491	6.708	163.4	A	0.9691
1488	6.72	0.0172	A	0.9691
1488	6.723	58.06	A	0.9691
1481	6.753	62.77	A	0.9691
1466	6.823	112.4	A	0.9691
1465	6.825	54.49	A	0.9691
1455	6.872	5.182	A	0.9691
1449	6.903	10.34	A	0.9691
1445	6.922	93.11	A	0.9691
1442	6.935	32.57	A	0.9691
1435	6.97	1.162	A	0.9691
1433	6.98	15.23	A	0.9691
1423	7.029	17.04	A	0.9691
1421	7.036	23.89	A	0.9691
1420	7.042	21.41	A	0.9691
1410	7.092	2.031	A	0.9691
1405	7.12	43.43	A	0.9691
1393	7.181	14.32	A	0.9691
1389	7.197	0.6971	A	0.9691
1386	7.213	15.1	A	0.9691
1385	7.219	4.936	A	0.9691
1375	7.271	46.87	A	0.9691
1366	7.319	96.92	A	0.9691
1366	7.322	222.3	A	0.9691
1360	7.353	0.185	A	0.9691
1353	7.39	32.51	A	0.9691
1350	7.408	361	A	0.9691
1343	7.445	67.36	A	0.9691
1334	7.498	14.28	A	0.9691
1323	7.56	10.46	A	0.9691
1311	7.626	5.883	A	0.9691
1306	7.66	7.393	A	0.9691
1303	7.673	2.235	A	0.9691
1278	7.826	18.87	A	0.9691
1272	7.861	8.546	A	0.9691
1263	7.919	32.04	A	0.9691
1256	7.959	162.1	A	0.9691
1252	7.986	2.223	A	0.9691
1245	8.03	6.174	A	0.9691
1243	8.045	117	A	0.9691
1231	8.126	269	A	0.9691
1203	8.313	62.5	A	0.9691
1202	8.316	169	A	0.9691
1201	8.327	1.781	A	0.9691
1193	8.385	0.0833	A	0.9691
1179	8.484	9.248	A	0.9691
1170	8.547	20.91	A	0.9691
1163	8.598	2.029	A	0.9691
1159	8.625	53.44	A	0.9691
1152	8.682	78.74	A	0.9691
1152	8.684	2.934	A	0.9691
1124	8.893	8.239	A	0.9691
1116	8.96	1.093	A	0.9691
1109	9.018	0.0117	A	0.9691
1106	9.042	0.0221	A	0.9691
1084	9.224	3.352	A	0.9691
1080	9.259	3.374	A	0.9794
1030	9.704	0.1312	A	0.9794
1026	9.747	1.066	A	0.9794
1017	9.834	25.84	A	0.9794
998.4	10.02	24.44	A	0.9794
987.8	10.12	18.5	A	0.9794
983.5	10.17	0.0163	A	0.9794
981	10.19	0.2012	A	0.9794
978.5	10.22	0.1438	A	0.9794
978	10.23	0.0372	A	0.9794
975.7	10.25	0.5136	A	0.9794
975.6	10.25	0.4527	A	0.9794
971.5	10.29	26.59	A	0.9794
920.9	10.86	146.8	A	0.9794
917.8	10.9	1.172	A	0.9794
914.6	10.93	17.15	A	0.9794
909.6	10.99	0.2854	A	0.9794
899.9	11.11	3.87	A	0.9794
897.3	11.14	0.0901	A	0.9794
879.3	11.37	0.0029	A	0.9794
859.3	11.64	1.481	A	0.9794
847.8	11.8	0.6153	A	0.9794
842	11.88	0.6313	A	0.9794
833.3	12	0.3731	A	0.9794
827.7	12.08	1.562	A	0.9794
826.1	12.11	0.0088	A	0.9794
823.6	12.14	0.1719	A	0.9794
822.2	12.16	0.0662	A	0.9794
815.2	12.27	2.233	A	0.9794
812.7	12.31	8.257	A	0.9794
805.5	12.41	0.0043	A	0.9794
799.2	12.51	40.34	A	0.9794
760.9	13.14	1.439	A	0.9794
746.1	13.4	0.1711	A	0.9794
739.8	13.52	0.1652	A	0.9794
733.4	13.64	0.3316	A	0.9794
732.2	13.66	0.1123	A	0.9794
728.5	13.73	0.0009	A	0.9794
726.2	13.77	0.1917	A	0.9794
721	13.87	0.1649	A	0.9794
702.1	14.24	10.06	A	0.9794
700.6	14.27	8.834	A	0.9794
698.2	14.32	0.003	A	0.9794
691.9	14.45	0.0345	A	0.9794
678.9	14.73	0.6272	A	0.9794
669.6	14.94	0.0542	A	0.9794
654.4	15.28	0.045	A	0.9794
642	15.58	0.6572	A	0.9794
639.9	15.63	1.864	A	0.9794
636.2	15.72	0.0651	A	0.9794
636.1	15.72	0.0606	A	0.9794
619.5	16.14	0.0009	A	0.9794
615.7	16.24	2.325	A	0.9794
601.9	16.61	0.5732	A	0.9794
601.1	16.64	0.359	A	0.9794
596.8	16.76	1.968	A	0.9794
596.5	16.76	0.0696	A	0.9794
594.6	16.82	0.2222	A	0.9794
587.8	17.01	0.162	A	0.9794
582.2	17.18	0.1626	A	0.9794
580.3	17.23	2.15	A	0.9794
579.4	17.26	0.6486	A	0.9794
578.8	17.28	0.0014	A	0.9794
562.2	17.79	0.1595	A	0.9794
561.7	17.8	6.079	A	0.9794
556.4	17.97	2.869	A	0.9794
555.4	18.01	16.68	A	0.9794
541.7	18.46	0.1301	A	0.9794
540	18.52	0.0868	A	0.9794
532.2	18.79	0.1426	A	0.9794
522	19.16	0.4278	A	0.9794
500.7	19.97	0.0173	A	0.9794
496.4	20.14	3.963	A	0.9794
479.2	20.87	0.0263	A	0.9794
478.2	20.91	0.8035	A	0.9794
468.9	21.33	0.5936	A	0.9794
463.6	21.57	4.714	A	0.9794
451.9	22.13	2.389	A	0.9794
447.3	22.36	0.7408	A	0.9794
446.9	22.38	0.2733	A	0.9794
422.9	23.65	0.6963	A	0.9794
397.8	25.14	0.0971	A	0.9794
390.8	25.59	0.0274	A	0.9794
384.4	26.01	0.005	A	0.9794
377.1	26.52	0.0047	A	0.9794
373.1	26.81	0.0441	A	0.9794
371.8	26.89	0.012	A	0.9794
361	27.7	0.1928	A	0.9794
346.2	28.88	0.0182	A	0.9794
344	29.07	2.455	A	0.9794
336.7	29.7	1.335	A	0.9794
332.5	30.07	0.0762	A	0.9794
321.3	31.13	0.0001	A	0.9794
319.9	31.26	0.0081	A	0.9794
311.3	32.12	0.3104	A	0.9794
277.2	36.07	0.1139	A	0.9794
266.7	37.5	0.8388	A	0.9794
264.7	37.78	3.546	A	0.9794
259	38.61	2.141	A	0.9794
255.8	39.1	1.124	A	0.9794
241.1	41.47	0.0001	A	0.9794
225.6	44.33	3.386	A	0.9794
224.6	44.53	0.0513	A	0.9794
203.3	49.2	0.8096	A	0.9794
167.2	59.81	0.2626	A	0.9794
158.7	63.02	8.433	A	0.9794
156.4	63.92	0.4852	A	0.9794
120.3	83.16	1.436	A	0.9794
117.8	84.92	0.2135	A	0.9794
114.1	87.65	0.0276	A	0.9794
88.56	112.9	0.1595	A	0.9794
52.19	191.6	0.3275	A	0.9794
50	200	0.0218	A	0.9794
28.46	351.4	6.623	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