NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3156	3.168	4.816	A	0.9597
3129	3.196	28.91	A	0.9597
3129	3.196	76.03	B	0.9597
3122	3.203	0.9811	A	0.9597
3121	3.204	45.19	B	0.9597
3121	3.204	23.39	A	0.9597
3121	3.205	12.65	B	0.9597
3109	3.216	2.869	B	0.9597
3107	3.219	3.713	A	0.9597
3105	3.22	3.674	A	0.9597
3105	3.22	12.29	B	0.9597
3101	3.225	12.94	B	0.9597
3101	3.225	1.9	A	0.9597
3098	3.228	3.205	A	0.9597
3098	3.228	4.513	B	0.9597
3086	3.24	0.0607	A	0.9597
3086	3.24	41.16	B	0.9597
3085	3.242	7.498	A	0.9597
3081	3.246	2.803	B	0.9597
3080	3.246	11.85	A	0.9597
3074	3.253	0.1456	B	0.9597
3074	3.253	1.116	A	0.9597
1612	6.204	6.228	A	0.9691
1612	6.205	43.46	B	0.9691
1601	6.246	0.0004	A	0.9691
1589	6.294	230.4	B	0.9691
1584	6.313	17.09	B	0.9691
1583	6.317	17.55	A	0.9691
1581	6.327	162.9	B	0.9691
1576	6.346	14.16	A	0.9691
1574	6.351	2.041	A	0.9691
1567	6.383	1345	B	0.9691
1561	6.407	37.69	A	0.9691
1545	6.475	0.1659	A	0.9691
1541	6.488	33.5	B	0.9691
1525	6.556	406.8	B	0.9691
1518	6.586	877.1	B	0.9691
1513	6.608	9.533	A	0.9691
1501	6.664	7.362	A	0.9691
1495	6.688	9.501	B	0.9691
1490	6.711	16.74	A	0.9691
1479	6.762	35.81	B	0.9691
1474	6.786	130	B	0.9691
1473	6.79	4.59	A	0.9691
1464	6.829	9.775	B	0.9691
1450	6.896	16.38	A	0.9691
1440	6.945	38.98	B	0.9691
1439	6.947	1.321	A	0.9691
1417	7.055	0.0503	A	0.9691
1412	7.08	113.2	B	0.9691
1407	7.106	0.0242	B	0.9691
1387	7.211	0.7365	A	0.9691
1381	7.243	53.36	B	0.9691
1371	7.294	1.489	A	0.9691
1368	7.31	8.55	B	0.9691
1365	7.328	32.3	A	0.9691
1358	7.366	14.01	B	0.9691
1348	7.42	13.33	A	0.9691
1341	7.458	153.1	B	0.9691
1340	7.461	1.689	A	0.9691
1333	7.502	320.4	B	0.9691
1330	7.518	61.68	A	0.9691
1328	7.53	11.2	B	0.9691
1325	7.549	210.5	B	0.9691
1325	7.55	0.0765	A	0.9691
1304	7.669	2.42	A	0.9691
1304	7.669	173.9	B	0.9691
1281	7.808	30.34	A	0.9691
1271	7.87	76.22	B	0.9691
1263	7.92	154.3	A	0.9691
1257	7.958	1.512	A	0.9691
1254	7.973	457.4	B	0.9691
1251	7.993	16.2	B	0.9691
1246	8.028	9.887	A	0.9691
1243	8.043	354.7	B	0.9691
1230	8.129	778.5	B	0.9691
1227	8.15	0.006	A	0.9691
1217	8.216	1478	B	0.9691
1201	8.33	16.66	B	0.9691
1189	8.413	6.805	A	0.9691
1180	8.477	0.0666	B	0.9691
1178	8.491	2.084	A	0.9691
1170	8.546	91.89	B	0.9691
1157	8.64	1.817	A	0.9691
1152	8.682	17.37	B	0.9691
1142	8.756	10.52	A	0.9691
1121	8.923	0.3193	A	0.9691
1111	8.999	297.7	B	0.9691
1108	9.022	0.6991	A	0.9691
1102	9.076	0.9296	B	0.9691
1084	9.227	0.071	A	0.9794
1082	9.241	279.6	B	0.9794
1077	9.281	7.082	A	0.9794
1074	9.307	0.0083	B	0.9794
1062	9.413	0.4838	A	0.9794
1049	9.531	23.63	B	0.9794
1036	9.655	61.36	B	0.9794
1001	9.988	1.196	A	0.9794
997.7	10.02	11.98	A	0.9794
989.1	10.11	0.8771	A	0.9794
978.9	10.22	0.0542	B	0.9794
978.9	10.22	0.0016	A	0.9794
963	10.38	0.0474	B	0.9794
959	10.43	0.1975	B	0.9794
957.9	10.44	0.003	A	0.9794
941	10.63	0.0032	A	0.9794
938.1	10.66	0.319	B	0.9794
932.4	10.73	37.48	B	0.9794
923	10.83	0.0055	A	0.9794
919.4	10.88	0.1	B	0.9794
893	11.2	0.3219	B	0.9794
888.2	11.26	0.0034	A	0.9794
885.9	11.29	0.0089	A	0.9794
883.4	11.32	158.3	B	0.9794
863.1	11.59	0.0388	A	0.9794
853.3	11.72	0.1632	B	0.9794
853	11.72	0.0469	A	0.9794
850.4	11.76	7.181	B	0.9794
825.6	12.11	8.799	A	0.9794
815.8	12.26	15.89	B	0.9794
808.7	12.37	0.2365	A	0.9794
808.6	12.37	5.29	A	0.9794
806.7	12.4	40.53	B	0.9794
798.2	12.53	8.163	B	0.9794
797.1	12.55	0.0686	A	0.9794
789.7	12.66	38.31	B	0.9794
766.4	13.05	0.2685	B	0.9794
758.8	13.18	0.227	A	0.9794
757.7	13.2	135.2	B	0.9794
751.1	13.31	3.12	A	0.9794
744.7	13.43	0.1345	A	0.9794
743.6	13.45	18.19	B	0.9794
738.4	13.54	5.922	B	0.9794
728	13.74	0.0584	A	0.9794
727.4	13.75	2.17	B	0.9794
722.3	13.85	4.338	B	0.9794
711.7	14.05	0.0482	A	0.9794
704.5	14.2	1.285	B	0.9794
700	14.29	3.89	B	0.9794
689.6	14.5	1.978	A	0.9794
688.1	14.53	0.1712	A	0.9794
681.5	14.67	3.073	B	0.9794
679.3	14.72	15.16	A	0.9794
640.6	15.61	129.2	B	0.9794
637.9	15.68	0.0161	A	0.9794
628.1	15.92	1.365	A	0.9794
620.9	16.11	0.2969	B	0.9794
618	16.18	0.3199	A	0.9794
616.1	16.23	1.17	B	0.9794
614	16.29	0.0127	A	0.9794
609.5	16.41	0.6228	B	0.9794
608.4	16.44	0.022	A	0.9794
605.2	16.52	6.009	B	0.9794
571.8	17.49	3.314	B	0.9794
568	17.61	9.345	B	0.9794
566	17.67	0.0022	A	0.9794
564	17.73	1.442	B	0.9794
544.3	18.37	0.58	B	0.9794
538.3	18.58	0.0097	A	0.9794
533.9	18.73	3.312	B	0.9794
523.2	19.11	0.0023	A	0.9794
512.9	19.5	0.82	A	0.9794
505.1	19.8	0.0896	B	0.9794
501.3	19.95	0.0098	A	0.9794
496.9	20.12	0.7043	B	0.9794
484	20.66	0.3327	B	0.9794
468.3	21.35	0.0061	A	0.9794
449.9	22.23	2.331	B	0.9794
449.5	22.25	0.2163	A	0.9794
436.4	22.91	1.205	B	0.9794
433.5	23.07	0.0113	A	0.9794
432.4	23.13	0.073	A	0.9794
421.6	23.72	4.433	B	0.9794
413.3	24.19	0.5076	A	0.9794
405.9	24.64	4.288	B	0.9794
385.8	25.92	0.0002	A	0.9794
347.3	28.79	1.166	B	0.9794
330.5	30.26	0.3096	A	0.9794
329.5	30.35	8.815	B	0.9794
328.5	30.45	0.1463	B	0.9794
317.3	31.51	0.7629	B	0.9794
306.7	32.61	0.007	A	0.9794
293.2	34.1	0.006	A	0.9794
282.8	35.36	0.7906	B	0.9794
282.7	35.37	0.1983	A	0.9794
264.4	37.82	0.4152	B	0.9794
257	38.91	87.57	B	0.9794
229.7	43.54	0.0003	A	0.9794
196.5	50.9	0.8483	B	0.9794
195	51.29	0.327	A	0.9794
178.8	55.94	0.6573	B	0.9794
144.6	69.16	0.0056	A	0.9794
138.5	72.21	2.367	B	0.9794
122.5	81.6	0.0052	A	0.9794
119.9	83.4	1.925	B	0.9794
117.4	85.19	0.0148	A	0.9794
104.3	95.89	0.5856	A	0.9794
70.63	141.6	0.7312	B	0.9794
69.32	144.3	0.0001	A	0.9794
61.25	163.3	0.8508	B	0.9794
35.09	285	0.3093	B	0.9794
27.92	358.2	0.0002	A	0.9794
9.415	1062	0.0242	B	0.9794
9.157	1092	0.0005	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