NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3116	3.209	7.699	A	0.9597
3116	3.209	90.2	A	0.9597
3116	3.21	72.84	A	0.9597
3113	3.212	25.51	A	0.9597
3113	3.212	8.434	A	0.9597
3108	3.217	7.36	A	0.9597
3107	3.218	2.189	A	0.9597
3096	3.23	0.6832	A	0.9597
3095	3.231	5.295	A	0.9597
3094	3.233	2.598	A	0.9597
3092	3.234	3.237	A	0.9597
3091	3.235	1.673	A	0.9597
3085	3.241	0.0331	A	0.9597
3084	3.243	1.966	A	0.9597
3073	3.255	42.52	A	0.9597
3065	3.263	29.82	A	0.9597
3064	3.264	56.1	A	0.9597
3063	3.264	6.938	A	0.9597
3063	3.265	1.166	A	0.9597
3059	3.269	1.946	A	0.9597
1616	6.188	0.0352	A	0.9691
1611	6.206	1.984	A	0.9691
1608	6.22	3.119	A	0.9691
1604	6.235	0.017	A	0.9691
1602	6.243	2.004	A	0.9691
1600	6.249	11.68	A	0.9691
1598	6.258	9.062	A	0.9691
1593	6.277	7.268	A	0.9691
1592	6.281	1.354	A	0.9691
1587	6.3	4.527	A	0.9691
1587	6.3	4.514	A	0.9691
1566	6.384	0.0086	A	0.9691
1554	6.436	0.3168	A	0.9691
1548	6.461	0.3716	A	0.9691
1536	6.509	0.9178	A	0.9691
1528	6.546	0.715	A	0.9691
1503	6.653	4.18	A	0.9691
1491	6.705	0.0114	A	0.9691
1489	6.716	0.0001	A	0.9691
1485	6.736	27.12	A	0.9691
1469	6.808	7.317	A	0.9691
1467	6.816	3.171	A	0.9691
1455	6.874	0.0599	A	0.9691
1445	6.921	3.208	A	0.9691
1445	6.922	3.348	A	0.9691
1428	7.001	0.6631	A	0.9691
1417	7.055	1.346	A	0.9691
1398	7.155	8.709	A	0.9691
1394	7.174	8.942	A	0.9691
1382	7.234	11.51	A	0.9691
1377	7.263	22.8	A	0.9691
1374	7.277	5.726	A	0.9691
1363	7.336	7.397	A	0.9691
1363	7.336	1.491	A	0.9691
1352	7.396	12.95	A	0.9691
1342	7.451	2.145	A	0.9691
1339	7.47	0.3004	A	0.9691
1337	7.478	0.0018	A	0.9691
1337	7.481	2.47	A	0.9691
1334	7.496	14.9	A	0.9691
1329	7.525	0.0107	A	0.9691
1320	7.574	1.969	A	0.9691
1307	7.651	2.335	A	0.9691
1299	7.696	2.062	A	0.9691
1298	7.704	4.604	A	0.9691
1286	7.775	0.0084	A	0.9691
1269	7.879	0.4048	A	0.9691
1266	7.898	0.0585	A	0.9691
1265	7.904	12.09	A	0.9691
1244	8.038	0.7635	A	0.9691
1241	8.055	2.066	A	0.9691
1241	8.059	0.0496	A	0.9691
1231	8.122	2.967	A	0.9691
1224	8.171	1.516	A	0.9691
1219	8.206	1.616	A	0.9691
1214	8.236	1.201	A	0.9691
1206	8.29	0.0033	A	0.9691
1185	8.442	0.0281	A	0.9691
1175	8.512	0.2202	A	0.9691
1164	8.592	2.182	A	0.9691
1164	8.592	0.0943	A	0.9691
1152	8.681	0.0854	A	0.9691
1147	8.719	2.702	A	0.9691
1133	8.824	0.1195	A	0.9691
1127	8.872	2.602	A	0.9691
1102	9.078	0.0945	A	0.9691
1101	9.079	4.948	A	0.9691
1098	9.11	2.083	A	0.9691
1093	9.15	6.302	A	0.9691
1080	9.26	0.8899	A	0.9794
1078	9.279	1.419	A	0.9691
1070	9.349	1.835	A	0.9794
1059	9.439	2.296	A	0.9794
1009	9.908	0.0013	A	0.9794
1003	9.973	1.419	A	0.9794
987.3	10.13	0.031	A	0.9794
957.6	10.44	0.0005	A	0.9794
946.6	10.56	0.4822	A	0.9794
944.2	10.59	0.1031	A	0.9794
943	10.6	0.0289	A	0.9794
938	10.66	0.0066	A	0.9794
931.3	10.74	0.0842	A	0.9794
923.3	10.83	0.3945	A	0.9794
911.3	10.97	0.0568	A	0.9794
907.2	11.02	0.1471	A	0.9794
895.1	11.17	0.279	A	0.9794
883.9	11.31	1.121	A	0.9794
878.3	11.39	0.031	A	0.9794
867.8	11.52	0.0286	A	0.9794
858.1	11.65	0.1841	A	0.9794
854.5	11.7	0.2117	A	0.9794
851.5	11.74	0.0756	A	0.9794
844.1	11.85	0.0106	A	0.9794
838.2	11.93	0.6598	A	0.9794
829.2	12.06	2.06	A	0.9794
824.4	12.13	0.2826	A	0.9794
809.4	12.36	0.3721	A	0.9794
804.4	12.43	0.0006	A	0.9794
798.7	12.52	20.85	A	0.9794
792.1	12.63	13.68	A	0.9794
784.2	12.75	0.0124	A	0.9794
783.6	12.76	0.2702	A	0.9794
774.1	12.92	125.9	A	0.9794
763	13.11	0.6885	A	0.9794
754.3	13.26	65.27	A	0.9794
746.3	13.4	0.0523	A	0.9794
743.7	13.45	1.022	A	0.9794
731.5	13.67	4.602	A	0.9794
728.2	13.73	0.4162	A	0.9794
722	13.85	5.905	A	0.9794
717.1	13.94	0.0102	A	0.9794
710.4	14.08	0.4603	A	0.9794
707.9	14.13	0.273	A	0.9794
706.5	14.15	11.53	A	0.9794
691	14.47	1.02	A	0.9794
673.3	14.85	0.0986	A	0.9794
661.3	15.12	0.517	A	0.9794
654.4	15.28	0.9493	A	0.9794
647	15.46	0.0899	A	0.9794
643.4	15.54	0.0602	A	0.9794
632.8	15.8	1.509	A	0.9794
628.2	15.92	0.3833	A	0.9794
625.9	15.98	0.0394	A	0.9794
615.4	16.25	2.998	A	0.9794
613.6	16.3	0.063	A	0.9794
612.5	16.33	1.305	A	0.9794
610.9	16.37	0.1355	A	0.9794
599.9	16.67	1.143	A	0.9794
594	16.83	9.445	A	0.9794
584.4	17.11	0.0214	A	0.9794
561.6	17.81	0.0217	A	0.9794
550.8	18.16	0.0155	A	0.9794
549.6	18.2	0.0003	A	0.9794
548.1	18.25	0.2664	A	0.9794
542.8	18.42	0.0155	A	0.9794
537.8	18.59	1.995	A	0.9794
535.2	18.68	1.213	A	0.9794
531	18.83	0.4778	A	0.9794
510.5	19.59	0.6283	A	0.9794
496.3	20.15	0.0024	A	0.9794
489.9	20.41	0.2872	A	0.9794
480.5	20.81	1.881	A	0.9794
471.6	21.2	0.3637	A	0.9794
469.1	21.32	0.231	A	0.9794
460.7	21.71	0.0101	A	0.9794
453.9	22.03	2.196	A	0.9794
440	22.73	0.6571	A	0.9794
403.7	24.77	0.0409	A	0.9794
387.7	25.79	0.0052	A	0.9794
387.5	25.8	0.046	A	0.9794
385.7	25.93	0.0247	A	0.9794
363.2	27.53	0.0012	A	0.9794
348.1	28.73	0.0006	A	0.9794
340.5	29.37	0.0227	A	0.9794
330.9	30.22	0.6046	A	0.9794
315.7	31.68	0.027	A	0.9794
305.2	32.76	0.0128	A	0.9794
298.7	33.48	0.0482	A	0.9794
290	34.48	0.01	A	0.9794
284.2	35.19	0.6026	A	0.9794
275.7	36.27	0.6402	A	0.9794
272.1	36.75	0.8156	A	0.9794
263.6	37.93	0.0002	A	0.9794
234	42.74	0.0247	A	0.9794
208.9	47.87	0.4158	A	0.9794
195.9	51.05	0.0001	A	0.9794
167.8	59.59	0.3294	A	0.9794
140.8	71.03	0.0241	A	0.9794
135.5	73.79	0.2655	A	0.9794
113.3	88.26	0.0626	A	0.9794
112	89.31	0.0054	A	0.9794
108.9	91.8	0.0154	A	0.9794
81	123.5	1.944	A	0.9794
73.12	136.8	0.0029	A	0.9794
29.8	335.6	0.0462	A	0.9794
29.52	338.8	0.0331	A	0.9794
10.96	912.2	0.0028	A	0.9794
8.409	1189	0.0012	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