NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3125	3.2	7.011	A	0.9597
3125	3.2	40.15	A	0.9597
3103	3.223	44.31	A	0.9597
3102	3.224	127.7	A	0.9597
3099	3.227	75.84	A	0.9597
3097	3.229	85.72	A	0.9597
3095	3.231	12.17	A	0.9597
3090	3.236	8.323	A	0.9597
3088	3.238	2.788	A	0.9597
3084	3.242	6.002	A	0.9597
3082	3.244	13.8	A	0.9597
3081	3.246	1.79	A	0.9597
3080	3.247	12.4	A	0.9597
3078	3.249	5.226	A	0.9597
3077	3.25	4.943	A	0.9597
3067	3.26	0.404	A	0.9597
3059	3.27	74.72	A	0.9597
3057	3.271	100.4	A	0.9597
3044	3.285	129.6	A	0.9597
3042	3.287	9.384	A	0.9597
3042	3.288	30.09	A	0.9597
3040	3.289	32.65	A	0.9597
3039	3.29	51.48	A	0.9597
3038	3.292	69.56	A	0.9597
1607	6.222	4.483	A	0.9691
1606	6.228	39.95	A	0.9691
1598	6.257	109.2	A	0.9691
1589	6.292	201.5	A	0.9691
1586	6.306	304.9	A	0.9691
1583	6.319	39.01	A	0.9691
1578	6.337	101.9	A	0.9691
1576	6.347	276.2	A	0.9691
1568	6.378	96.15	A	0.9691
1567	6.383	62.41	A	0.9691
1561	6.407	570.5	A	0.9691
1557	6.422	910.5	A	0.9691
1551	6.447	928.6	A	0.9691
1535	6.515	14.1	A	0.9691
1527	6.547	420.7	A	0.9691
1514	6.604	63.64	A	0.9691
1502	6.659	14.85	A	0.9691
1497	6.682	0.8704	A	0.9691
1491	6.706	101	A	0.9691
1482	6.748	8.508	A	0.9691
1479	6.759	42.2	A	0.9691
1474	6.785	142.3	A	0.9691
1471	6.8	91.87	A	0.9691
1463	6.835	200.2	A	0.9691
1458	6.861	128	A	0.9691
1453	6.884	35.46	A	0.9691
1443	6.931	87.18	A	0.9691
1429	6.996	21.87	A	0.9691
1425	7.019	2.58	A	0.9691
1410	7.094	22.98	A	0.9691
1396	7.162	16.91	A	0.9691
1388	7.203	29.59	A	0.9691
1387	7.208	4.465	A	0.9691
1374	7.277	1.262	A	0.9691
1368	7.312	30.29	A	0.9691
1364	7.333	93.84	A	0.9691
1358	7.362	15.34	A	0.9691
1355	7.377	43.43	A	0.9691
1350	7.406	106.2	A	0.9691
1342	7.452	15.41	A	0.9691
1332	7.507	261.1	A	0.9691
1329	7.523	1.122	A	0.9691
1325	7.549	61.51	A	0.9691
1323	7.56	31.53	A	0.9691
1319	7.582	67.34	A	0.9691
1313	7.617	318.4	A	0.9691
1311	7.628	121.7	A	0.9691
1307	7.649	14.13	A	0.9691
1302	7.683	357.8	A	0.9691
1298	7.705	66.44	A	0.9691
1280	7.812	18.24	A	0.9691
1268	7.887	503.5	A	0.9691
1263	7.92	10.09	A	0.9691
1253	7.981	55.68	A	0.9691
1248	8.01	808.1	A	0.9691
1246	8.026	443.6	A	0.9691
1241	8.06	340.1	A	0.9691
1240	8.066	292	A	0.9691
1224	8.171	967.9	A	0.9691
1217	8.219	1534	A	0.9691
1210	8.264	336.8	A	0.9691
1203	8.313	279.8	A	0.9691
1192	8.388	17.68	A	0.9691
1178	8.492	7.951	A	0.9691
1174	8.52	93.86	A	0.9691
1170	8.55	9.607	A	0.9691
1163	8.595	43.01	A	0.9691
1156	8.65	52.11	A	0.9691
1151	8.689	21.44	A	0.9691
1139	8.777	44.01	A	0.9691
1135	8.811	39.67	A	0.9691
1115	8.966	3.242	A	0.9691
1110	9.005	125.3	A	0.9691
1104	9.06	20.62	A	0.9691
1103	9.069	35.43	A	0.9691
1100	9.088	90.04	A	0.9691
1090	9.173	17.32	A	0.9691
1078	9.277	5.445	A	0.9794
1078	9.281	10.17	A	0.9691
1070	9.346	14.98	A	0.9794
1063	9.405	4.678	A	0.9794
1051	9.51	199.4	A	0.9794
1037	9.639	122.5	A	0.9794
1030	9.713	40.3	A	0.9794
998.1	10.02	9.061	A	0.9794
994.9	10.05	56.2	A	0.9794
987.9	10.12	0.4106	A	0.9794
932.5	10.72	0.4362	A	0.9794
931.9	10.73	2.808	A	0.9794
931.5	10.74	0.0553	A	0.9794
918.7	10.88	1.201	A	0.9794
914.3	10.94	0.1727	A	0.9794
911.8	10.97	0.8962	A	0.9794
907.6	11.02	0.3039	A	0.9794
899.6	11.12	3.03	A	0.9794
894.9	11.17	0.449	A	0.9794
891.4	11.22	1.415	A	0.9794
869.9	11.5	0.1489	A	0.9794
864.6	11.57	86.62	A	0.9794
857.6	11.66	107.7	A	0.9794
844	11.85	1.547	A	0.9794
843.1	11.86	3.795	A	0.9794
836.2	11.96	11.73	A	0.9794
833.4	12	0.7474	A	0.9794
830.1	12.05	16.77	A	0.9794
825.9	12.11	4.556	A	0.9794
819.3	12.21	4.24	A	0.9794
813.9	12.29	5.652	A	0.9794
799.9	12.5	7.114	A	0.9794
796.5	12.56	3.446	A	0.9794
790.6	12.65	4.303	A	0.9794
789.3	12.67	6.727	A	0.9794
786.7	12.71	19.43	A	0.9794
782.4	12.78	15.48	A	0.9794
774	12.92	1.228	A	0.9794
768.8	13.01	13.62	A	0.9794
765.9	13.06	53.2	A	0.9794
762.5	13.12	10.48	A	0.9794
745.6	13.41	31.65	A	0.9794
743.5	13.45	17.87	A	0.9794
741.8	13.48	55.34	A	0.9794
733.4	13.64	13.03	A	0.9794
731.2	13.68	30.66	A	0.9794
728.5	13.73	0.9873	A	0.9794
725.5	13.78	0.2787	A	0.9794
721.4	13.86	2.906	A	0.9794
719.5	13.9	0.4167	A	0.9794
715.4	13.98	6.396	A	0.9794
705.9	14.17	1.084	A	0.9794
696.4	14.36	1.396	A	0.9794
693.8	14.41	0.5728	A	0.9794
682.7	14.65	0.9675	A	0.9794
680.6	14.69	13.51	A	0.9794
678	14.75	13.81	A	0.9794
673.8	14.84	0.6767	A	0.9794
658.1	15.2	2.67	A	0.9794
651.3	15.35	0.3673	A	0.9794
633.3	15.79	5.977	A	0.9794
627.6	15.93	0.4483	A	0.9794
622	16.08	2.945	A	0.9794
619.5	16.14	2.128	A	0.9794
616.5	16.22	1.202	A	0.9794
611.2	16.36	8.766	A	0.9794
608.4	16.44	6.919	A	0.9794
607.8	16.45	13.44	A	0.9794
588	17.01	0.962	A	0.9794
586	17.07	0.9304	A	0.9794
582.1	17.18	1.45	A	0.9794
567.7	17.62	1.09	A	0.9794
564.6	17.71	0.4582	A	0.9794
560.5	17.84	0.8368	A	0.9794
553.6	18.06	0.93	A	0.9794
543.4	18.4	0.3513	A	0.9794
533.9	18.73	0.3358	A	0.9794
531.1	18.83	12.84	A	0.9794
523.3	19.11	18.27	A	0.9794
515.3	19.41	1.101	A	0.9794
510.8	19.58	5.939	A	0.9794
497	20.12	2.858	A	0.9794
493.7	20.25	11.64	A	0.9794
485	20.62	1.011	A	0.9794
481.7	20.76	0.0481	A	0.9794
471	21.23	1.002	A	0.9794
457.3	21.87	0.7252	A	0.9794
449.5	22.25	8.271	A	0.9794
442.1	22.62	1.912	A	0.9794
439.4	22.76	0.2414	A	0.9794
431.4	23.18	3.749	A	0.9794
419.3	23.85	48.98	A	0.9794
396.4	25.22	10.37	A	0.9794
392.5	25.47	0.9312	A	0.9794
378.2	26.44	0.4864	A	0.9794
347.3	28.79	2.204	A	0.9794
338.4	29.55	27.31	A	0.9794
331.3	30.18	1.051	A	0.9794
329.8	30.32	0.3226	A	0.9794
324.7	30.8	4.157	A	0.9794
311.6	32.1	0.0257	A	0.9794
307	32.57	0.0886	A	0.9794
304.8	32.81	5.694	A	0.9794
300.9	33.23	3.971	A	0.9794
277.4	36.05	0.5654	A	0.9794
263.9	37.89	0.0489	A	0.9794
259.2	38.58	0.4112	A	0.9794
253	39.52	8.972	A	0.9794
218.6	45.74	0.1682	A	0.9794
194.2	51.5	0.2837	A	0.9794
181.7	55.02	0.5583	A	0.9794
174.6	57.29	0.0808	A	0.9794
157.1	63.67	0.2862	A	0.9794
141	70.93	0.0807	A	0.9794
138.9	71.98	0.1591	A	0.9794
121.9	82.06	0.922	A	0.9794
115.9	86.25	0.0912	A	0.9794
111.4	89.76	0.1032	A	0.9794
93.28	107.2	0.3091	A	0.9794
82.81	120.8	0.1143	A	0.9794
69.68	143.5	0.0875	A	0.9794
63.7	157	0.1937	A	0.9794
53.15	188.1	0.1092	A	0.9794
29.77	335.9	0.0029	A	0.9794
15.26	655.3	0.0073	A	0.9794
10.55	948.3	0.0126	A	0.9794
9.492	1054	0.0035	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