NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3146	3.178	9.51	A	0.9597
3127	3.198	9.278	B	0.9597
3114	3.211	57.54	A	0.9597
3112	3.214	96.42	B	0.9597
3112	3.214	0.3421	A	0.9597
3109	3.216	24.81	B	0.9597
3109	3.216	32.58	A	0.9597
3107	3.219	0.0956	B	0.9597
3095	3.232	1.033	A	0.9597
3094	3.232	7.831	A	0.9597
3093	3.233	5.089	B	0.9597
3092	3.234	6.971	B	0.9597
3091	3.235	1.152	A	0.9597
3089	3.238	4.353	B	0.9597
3089	3.238	0.0047	A	0.9597
3083	3.244	2.072	B	0.9597
3073	3.254	59.73	A	0.9597
3073	3.254	7.198	B	0.9597
3064	3.264	19.04	A	0.9597
3064	3.264	61.15	B	0.9597
3062	3.265	14.38	A	0.9597
3062	3.265	1.006	B	0.9597
3059	3.269	0.0002	A	0.9597
3059	3.269	1.095	B	0.9597
1615	6.192	0.5411	A	0.9691
1615	6.193	0.472	B	0.9691
1606	6.228	0.8613	A	0.9691
1605	6.231	5.707	B	0.9691
1603	6.236	8.614	A	0.9691
1600	6.25	50.8	B	0.9691
1598	6.257	1.054	B	0.9691
1598	6.26	6.499	A	0.9691
1593	6.276	0.8771	B	0.9691
1593	6.278	0.0183	A	0.9691
1589	6.292	5.405	A	0.9691
1584	6.313	1.934	B	0.9691
1581	6.326	0.2663	B	0.9691
1580	6.33	0.0007	A	0.9691
1553	6.439	0.3484	B	0.9691
1541	6.487	7.115	A	0.9691
1540	6.493	0.2042	B	0.9691
1523	6.565	5.138	A	0.9691
1498	6.674	2.776	B	0.9691
1496	6.685	5.468	A	0.9691
1494	6.692	0.0126	A	0.9691
1486	6.731	2.148	B	0.9691
1482	6.748	5.975	B	0.9691
1478	6.766	0.6078	B	0.9691
1463	6.835	17.29	A	0.9691
1460	6.85	3.98	A	0.9691
1458	6.861	24.56	A	0.9691
1449	6.903	10.44	B	0.9691
1432	6.982	8.172	B	0.9691
1418	7.053	0.0424	A	0.9691
1418	7.054	21.26	B	0.9691
1410	7.093	0.0152	A	0.9691
1392	7.183	7.423	B	0.9691
1386	7.213	3.7	A	0.9691
1373	7.282	1.626	A	0.9691
1371	7.294	50.12	B	0.9691
1365	7.324	16.42	B	0.9691
1360	7.354	0.028	A	0.9691
1348	7.418	0.0997	B	0.9691
1343	7.445	8.719	A	0.9691
1339	7.466	4.409	A	0.9691
1339	7.47	1.423	B	0.9691
1338	7.475	3.264	A	0.9691
1329	7.525	0.7128	B	0.9691
1325	7.547	12.91	A	0.9691
1324	7.553	1.303	B	0.9691
1318	7.586	1.475	A	0.9691
1315	7.604	1.257	B	0.9691
1312	7.625	1.955	A	0.9691
1301	7.685	5.654	B	0.9691
1290	7.752	0.3435	A	0.9691
1282	7.803	2.123	B	0.9691
1278	7.824	2.023	A	0.9691
1270	7.877	0.4935	A	0.9691
1269	7.879	2.343	B	0.9691
1258	7.949	0.3885	B	0.9691
1255	7.97	2.307	A	0.9691
1240	8.062	1.088	B	0.9691
1237	8.081	4.462	A	0.9691
1232	8.117	1.388	A	0.9691
1216	8.221	0.7189	B	0.9691
1211	8.255	0.4446	B	0.9691
1210	8.263	0.2895	A	0.9691
1207	8.286	0.6877	A	0.9691
1191	8.398	0.0547	B	0.9691
1176	8.503	1.07	A	0.9691
1173	8.527	2.159	B	0.9691
1165	8.58	0.1891	A	0.9691
1163	8.599	2.327	B	0.9691
1145	8.733	0.2838	A	0.9691
1139	8.781	0.0035	A	0.9691
1128	8.863	0.6076	B	0.9691
1122	8.915	8.824	B	0.9691
1120	8.928	1.302	A	0.9691
1110	9.01	0.2383	B	0.9691
1107	9.031	0.8009	A	0.9691
1090	9.174	0.0313	B	0.9691
1090	9.174	2.827	A	0.9691
1083	9.231	1.517	B	0.9691
1073	9.318	3.404	A	0.9794
1069	9.358	0.2493	B	0.9794
1067	9.374	4.44	A	0.9794
1045	9.572	1.667	A	0.9794
1035	9.664	1.521	B	0.9794
1008	9.923	0.3663	A	0.9794
1007	9.935	1.195	B	0.9794
990.8	10.09	0.2969	B	0.9794
956.6	10.45	0.0228	B	0.9794
956.4	10.46	0.0007	A	0.9794
945.2	10.58	0.0013	A	0.9794
943.8	10.6	0.7491	B	0.9794
936.3	10.68	0.0007	A	0.9794
934.5	10.7	0.0813	B	0.9794
930.4	10.75	0.1965	A	0.9794
914	10.94	1.779	B	0.9794
913.3	10.95	0.0039	A	0.9794
907.4	11.02	0.0702	A	0.9794
895.5	11.17	0.1704	B	0.9794
894.7	11.18	0.4811	A	0.9794
875.9	11.42	0.0576	B	0.9794
871.9	11.47	0.0053	A	0.9794
861.2	11.61	1.002	B	0.9794
859.3	11.64	0.7828	B	0.9794
855.1	11.69	0.1087	A	0.9794
850	11.76	3.153	B	0.9794
846.5	11.81	0.1062	A	0.9794
844.3	11.84	0.0033	A	0.9794
828.6	12.07	11.5	B	0.9794
825.4	12.11	8.182	B	0.9794
821.7	12.17	3.007	A	0.9794
813.2	12.3	0.0805	A	0.9794
802.2	12.47	13.77	B	0.9794
798.4	12.52	0.7543	B	0.9794
791	12.64	0.0448	A	0.9794
784.1	12.75	0.7779	A	0.9794
782.1	12.79	114.6	B	0.9794
768.2	13.02	1.28	A	0.9794
758.5	13.18	1.185	B	0.9794
753.9	13.26	73.07	B	0.9794
753.6	13.27	1.252	A	0.9794
748	13.37	3.007	B	0.9794
743.1	13.46	0.1891	A	0.9794
742.2	13.47	50	B	0.9794
733.6	13.63	0.0296	A	0.9794
730.4	13.69	0.1359	A	0.9794
729.3	13.71	0.7276	B	0.9794
727.8	13.74	0.843	B	0.9794
727.2	13.75	0.1292	A	0.9794
725.2	13.79	0.3331	B	0.9794
721.3	13.86	2.008	B	0.9794
701.3	14.26	0.0771	A	0.9794
696.7	14.35	1.629	B	0.9794
688.2	14.53	0.0251	A	0.9794
681.4	14.68	0.0219	A	0.9794
673.9	14.84	0.0042	A	0.9794
665.7	15.02	0.4689	B	0.9794
652.4	15.33	1.36	A	0.9794
639.1	15.65	0.124	A	0.9794
637.2	15.69	0.3786	B	0.9794
635.5	15.74	1.695	B	0.9794
628.6	15.91	3.284	A	0.9794
617.6	16.19	10.29	A	0.9794
617.3	16.2	2.527	B	0.9794
613.6	16.3	0.0172	B	0.9794
599.8	16.67	1.09	B	0.9794
597.5	16.74	0.0001	A	0.9794
586.6	17.05	0.0356	B	0.9794
584.2	17.12	0.7467	B	0.9794
582.5	17.17	0.0225	A	0.9794
566.8	17.64	0.8984	A	0.9794
551.4	18.13	0.001	A	0.9794
550.5	18.17	13.21	B	0.9794
540.7	18.5	0.3475	B	0.9794
537.3	18.61	2.098	B	0.9794
537.1	18.62	0.0867	A	0.9794
534	18.73	0.1261	A	0.9794
521.7	19.17	0.3649	B	0.9794
505.3	19.79	3.601	A	0.9794
496.5	20.14	0.1844	A	0.9794
491.4	20.35	0.7465	A	0.9794
486.2	20.57	2.193	B	0.9794
480.3	20.82	0.7666	B	0.9794
472.2	21.18	0.3851	B	0.9794
466.7	21.43	1.198	B	0.9794
459.1	21.78	0.0137	A	0.9794
442.3	22.61	0.6357	B	0.9794
438	22.83	0.2741	A	0.9794
438	22.83	1.18	B	0.9794
425	23.53	0.0024	A	0.9794
407.3	24.55	0.0389	A	0.9794
372.7	26.83	0.0026	A	0.9794
368.3	27.15	0.2865	B	0.9794
363.1	27.54	0.2813	B	0.9794
348.4	28.7	0.0351	A	0.9794
335.9	29.77	0.9034	B	0.9794
332	30.12	0.2175	B	0.9794
326.7	30.61	0.0874	A	0.9794
315.8	31.66	0.0012	A	0.9794
310.5	32.2	0.3522	B	0.9794
305.8	32.7	0.3214	B	0.9794
304.1	32.89	0.0022	A	0.9794
274.3	36.45	0.0148	A	0.9794
270.3	36.99	0.1535	B	0.9794
261.6	38.22	0.0034	B	0.9794
245	40.82	0.1401	A	0.9794
223.7	44.71	0.002	A	0.9794
208.6	47.94	0.0813	A	0.9794
193.8	51.61	0.1147	B	0.9794
174.1	57.44	0.0888	A	0.9794
166.8	59.97	0.4584	B	0.9794
149.9	66.71	1.944	B	0.9794
126.2	79.23	0.0001	A	0.9794
121.8	82.11	0.1158	B	0.9794
114.2	87.53	0.0057	A	0.9794
111.9	89.38	0.608	B	0.9794
98.86	101.2	0	A	0.9794
81.37	122.9	0.0543	A	0.9794
72.52	137.9	0.3859	B	0.9794
60.27	165.9	0.0175	A	0.9794
42.35	236.1	0.3466	B	0.9794
35.4	282.5	0.1423	B	0.9794
14.79	676	0.0003	A	0.9794
11.19	893.3	0.0006	B	0.9794
9.009	1110	0	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