NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3141	3.184	3.707	A	0.9597
3141	3.184	9.869	B	0.9597
3135	3.19	5.875	A	0.9597
3135	3.19	5.38	B	0.9597
3132	3.193	4.817	A	0.9597
3131	3.193	2.244	B	0.9597
3127	3.197	3.09	A	0.9597
3118	3.208	1.41	A	0.9597
3117	3.208	0.2444	B	0.9597
3114	3.211	0.7323	B	0.9597
3114	3.211	0.0025	A	0.9597
3110	3.215	5.486	A	0.9597
3109	3.216	0.2892	B	0.9597
3108	3.217	0.2567	B	0.9597
3098	3.228	0.0206	A	0.9597
3097	3.229	2.366	B	0.9597
3097	3.229	0.5627	A	0.9597
3092	3.234	0.4371	A	0.9597
3091	3.236	1.395	B	0.9597
3087	3.239	0.3466	B	0.9597
1607	6.223	9.974	B	0.9691
1595	6.271	16.45	A	0.9691
1592	6.282	47.36	A	0.9691
1591	6.287	0.5683	B	0.9691
1583	6.316	55.78	A	0.9691
1581	6.327	3.742	B	0.9691
1572	6.361	501.1	B	0.9691
1566	6.384	757.3	A	0.9691
1566	6.387	274.3	B	0.9691
1565	6.389	0.0225	A	0.9691
1540	6.494	2.955	B	0.9691
1536	6.51	0.8678	A	0.9691
1534	6.521	99.31	A	0.9691
1530	6.537	0.4675	B	0.9691
1513	6.609	17.63	A	0.9691
1507	6.636	11.72	B	0.9691
1496	6.683	5.348	B	0.9691
1492	6.703	0.3763	A	0.9691
1471	6.797	13.86	A	0.9691
1470	6.801	72.83	B	0.9691
1467	6.815	9.534	A	0.9691
1453	6.883	0.1783	B	0.9691
1443	6.928	29.67	A	0.9691
1441	6.941	6.199	B	0.9691
1438	6.953	0.1724	B	0.9691
1427	7.007	1.705	A	0.9691
1418	7.053	0.5244	B	0.9691
1408	7.104	5.363	A	0.9691
1405	7.119	5.572	B	0.9691
1392	7.182	27.19	A	0.9691
1384	7.223	70.57	A	0.9691
1384	7.225	0.0368	B	0.9691
1373	7.285	371.3	A	0.9691
1364	7.33	14.15	B	0.9691
1359	7.357	30.22	A	0.9691
1356	7.374	4.439	A	0.9691
1347	7.423	83.94	B	0.9691
1341	7.459	63.33	A	0.9691
1340	7.464	76.61	A	0.9691
1338	7.472	6.702	B	0.9691
1334	7.495	150.9	B	0.9691
1325	7.545	670.9	A	0.9691
1323	7.558	26.25	B	0.9691
1314	7.61	77.87	A	0.9691
1298	7.704	403.3	B	0.9691
1297	7.709	394.4	A	0.9691
1289	7.759	14.64	A	0.9691
1271	7.87	46.73	B	0.9691
1265	7.904	3.572	A	0.9691
1263	7.919	358	B	0.9691
1248	8.013	7.353	A	0.9691
1234	8.106	270.6	A	0.9691
1231	8.121	0.9839	A	0.9691
1223	8.175	78.24	B	0.9691
1222	8.183	210.6	B	0.9691
1212	8.253	13.31	A	0.9691
1189	8.409	8.718	B	0.9691
1184	8.443	22.21	A	0.9691
1173	8.523	5.409	B	0.9691
1170	8.544	0.7925	A	0.9691
1161	8.612	6.633	B	0.9691
1142	8.755	30.39	A	0.9691
1141	8.761	11.61	B	0.9691
1120	8.931	0.0526	B	0.9691
1111	9.004	33.55	A	0.9691
1104	9.059	0.3116	A	0.9691
1101	9.079	47.9	B	0.9691
1082	9.242	28.27	A	0.9691
1082	9.246	153.7	B	0.9691
1069	9.352	50.44	B	0.9794
1069	9.354	1.029	A	0.9794
1050	9.527	13.4	A	0.9794
1026	9.751	4.87	B	0.9794
998.5	10.02	0.0002	A	0.9794
994	10.06	8.126	B	0.9794
990.1	10.1	0.061	B	0.9794
988.7	10.11	9.311	A	0.9794
986.9	10.13	0.1097	A	0.9794
982.3	10.18	3.699	B	0.9794
981.4	10.19	0.4171	B	0.9794
979.8	10.21	0.0529	A	0.9794
962.1	10.39	0.0057	B	0.9794
955.4	10.47	0.0046	A	0.9794
941.6	10.62	69.21	A	0.9794
939.2	10.65	0.1777	B	0.9794
919.1	10.88	0.0035	A	0.9794
918.8	10.88	0.0163	B	0.9794
903.4	11.07	0.4174	B	0.9794
895.4	11.17	0.067	A	0.9794
891.6	11.22	0.0586	B	0.9794
878	11.39	20.02	A	0.9794
853.2	11.72	0	A	0.9794
851.1	11.75	5.831	A	0.9794
827.8	12.08	1.157	A	0.9794
821.6	12.17	34.54	B	0.9794
819	12.21	0.1379	A	0.9794
816.9	12.24	18.89	B	0.9794
815.8	12.26	0.2683	A	0.9794
814.8	12.27	30	B	0.9794
801.6	12.47	1.117	B	0.9794
792.9	12.61	0.3011	A	0.9794
785.8	12.73	132.1	B	0.9794
779.5	12.83	0.8547	B	0.9794
759.3	13.17	83.27	B	0.9794
755.5	13.24	22.66	B	0.9794
742.8	13.46	0.0005	A	0.9794
734.5	13.61	26.68	A	0.9794
729.3	13.71	2.803	B	0.9794
717.8	13.93	0.1997	A	0.9794
712.8	14.03	3.132	B	0.9794
700	14.28	0.3454	A	0.9794
695.3	14.38	0.0376	A	0.9794
694.5	14.4	0.0003	A	0.9794
688.6	14.52	5.042	B	0.9794
683.1	14.64	60.77	B	0.9794
663.9	15.06	0.062	A	0.9794
655.6	15.25	0.1711	B	0.9794
647.6	15.44	42.8	A	0.9794
645.4	15.49	2.588	A	0.9794
629.2	15.89	0.9378	B	0.9794
625.5	15.99	0.3446	A	0.9794
623.1	16.05	30.23	B	0.9794
613.9	16.29	0.1804	B	0.9794
607.6	16.46	4.232	A	0.9794
604.8	16.53	13.93	B	0.9794
599.4	16.68	8.931	B	0.9794
591.4	16.91	0.8613	B	0.9794
589.7	16.96	3.148	A	0.9794
565.7	17.68	0.0486	A	0.9794
558.7	17.9	24.16	B	0.9794
554.1	18.05	0.1232	A	0.9794
545.2	18.34	0.5826	A	0.9794
540.6	18.5	0.141	B	0.9794
537.9	18.59	4.202	A	0.9794
532.5	18.78	1.19	A	0.9794
528.8	18.91	0.0745	B	0.9794
518.5	19.29	3.082	B	0.9794
515.8	19.39	0.088	A	0.9794
499.8	20.01	1.817	B	0.9794
478.7	20.89	1.115	A	0.9794
477.3	20.95	0.0057	B	0.9794
467.5	21.39	1.54	B	0.9794
465.5	21.48	0.0314	A	0.9794
451.1	22.17	1.447	B	0.9794
445	22.47	0.1514	A	0.9794
441.4	22.66	3.587	B	0.9794
438.5	22.81	0.209	A	0.9794
401.8	24.89	0.2858	B	0.9794
387.6	25.8	0.1258	B	0.9794
387.2	25.83	2.583	A	0.9794
371.7	26.9	0.0081	A	0.9794
349.8	28.59	0.0168	A	0.9794
344.9	28.99	1.048	A	0.9794
336.9	29.68	0.5306	B	0.9794
312.6	31.99	3.562	A	0.9794
312.5	32	0.206	B	0.9794
295	33.9	0.0003	A	0.9794
285.7	35.01	7.361	B	0.9794
276.4	36.18	0.0825	A	0.9794
272.7	36.67	2.506	B	0.9794
270.8	36.93	0.7314	A	0.9794
260.4	38.41	1.133	B	0.9794
235.6	42.45	0.2899	A	0.9794
222.5	44.94	0.784	B	0.9794
202.1	49.47	1.048	B	0.9794
189.4	52.8	0.0004	A	0.9794
162.1	61.68	6.745	B	0.9794
139.1	71.87	0.0008	A	0.9794
129.9	76.96	0.5892	B	0.9794
119.2	83.89	0.0446	B	0.9794
109.6	91.23	0.0015	A	0.9794
105	95.28	0.0001	B	0.9794
82.42	121.3	6.57	B	0.9794
67.98	147.1	0.0001	A	0.9794
29.15	343	0.4886	B	0.9794
26.07	383.6	0.0032	A	0.9794
13.9	719.2	0.0029	A	0.9794
11.17	895.6	0.0095	B	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