NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3136	3.189	0.0592	A	0.9597
3134	3.191	26.63	B	0.9597
3113	3.213	0.1589	A	0.9597
3113	3.213	60.32	B	0.9597
3111	3.214	0.1433	A	0.9597
3111	3.214	66.75	B	0.9597
3110	3.216	64.82	B	0.9597
3110	3.216	0.4707	A	0.9597
3098	3.228	25.87	B	0.9597
3098	3.228	0.1465	A	0.9597
3094	3.232	0.9294	B	0.9597
3094	3.232	0.0603	A	0.9597
3092	3.234	0.0053	A	0.9597
3092	3.235	11.31	B	0.9597
3089	3.237	0.0148	B	0.9597
3089	3.237	0.0031	A	0.9597
3083	3.243	0.071	A	0.9597
3083	3.243	13.8	B	0.9597
3073	3.254	0.0001	A	0.9597
3073	3.254	87.88	B	0.9597
3064	3.264	0.0628	A	0.9597
3064	3.264	65.29	B	0.9597
3062	3.265	0.5174	A	0.9597
3062	3.265	14.65	B	0.9597
3059	3.269	0.0146	A	0.9597
3059	3.269	1.657	B	0.9597
1615	6.191	0.0006	A	0.9691
1615	6.192	1.585	B	0.9691
1613	6.201	0.0205	A	0.9691
1604	6.233	1.236	B	0.9691
1604	6.236	4.356	B	0.9691
1604	6.236	0.3082	A	0.9691
1599	6.254	21.63	B	0.9691
1599	6.255	0.0002	A	0.9691
1598	6.258	0.0009	A	0.9691
1591	6.285	17.02	B	0.9691
1591	6.287	0.0216	A	0.9691
1584	6.312	8.411	B	0.9691
1583	6.316	0.0577	A	0.9691
1576	6.343	0.0085	A	0.9691
1569	6.373	5.191	B	0.9691
1549	6.455	0.0152	A	0.9691
1547	6.466	3.921	B	0.9691
1517	6.59	0.0069	A	0.9691
1505	6.644	3.268	B	0.9691
1498	6.676	0	A	0.9691
1494	6.695	23.18	B	0.9691
1485	6.734	27.97	B	0.9691
1483	6.741	0.0864	A	0.9691
1483	6.742	8.593	B	0.9691
1481	6.751	0.0116	A	0.9691
1462	6.839	1.398	B	0.9691
1457	6.862	0	A	0.9691
1447	6.909	87.43	B	0.9691
1435	6.968	30.37	B	0.9691
1434	6.973	0.0629	A	0.9691
1421	7.038	0.1005	A	0.9691
1399	7.148	62.27	B	0.9691
1396	7.163	9.911	B	0.9691
1393	7.179	0.0019	A	0.9691
1370	7.299	0.0609	A	0.9691
1370	7.3	28.68	B	0.9691
1355	7.378	0.0002	A	0.9691
1350	7.409	3.703	B	0.9691
1344	7.44	0.0223	A	0.9691
1341	7.458	0.8971	B	0.9691
1340	7.465	0.5404	B	0.9691
1335	7.491	0.0018	A	0.9691
1334	7.497	0.0806	A	0.9691
1330	7.521	2.45	B	0.9691
1324	7.552	0.0024	A	0.9691
1322	7.565	0.1865	B	0.9691
1313	7.617	0.0136	A	0.9691
1308	7.648	2.192	B	0.9691
1305	7.662	0.0065	A	0.9691
1302	7.681	0.8963	B	0.9691
1292	7.742	0.0037	A	0.9691
1283	7.795	6.656	B	0.9691
1274	7.848	0.0004	A	0.9691
1268	7.886	0.3141	B	0.9691
1264	7.914	14.69	B	0.9691
1260	7.935	0.0588	A	0.9691
1258	7.948	0.0026	A	0.9691
1255	7.971	5.404	B	0.9691
1239	8.069	0.0813	A	0.9691
1238	8.079	5.289	B	0.9691
1233	8.108	0.005	A	0.9691
1224	8.17	4.45	B	0.9691
1210	8.267	0.0016	A	0.9691
1208	8.279	4.643	B	0.9691
1199	8.34	0.0098	A	0.9691
1193	8.382	0.0545	B	0.9691
1171	8.542	2.426	B	0.9691
1170	8.544	0.0009	A	0.9691
1159	8.631	0.599	B	0.9691
1157	8.645	0.0031	A	0.9691
1149	8.702	2.294	B	0.9691
1144	8.74	0.0078	A	0.9691
1122	8.911	0.0019	A	0.9691
1122	8.916	8.821	B	0.9691
1117	8.954	1.669	B	0.9691
1111	9.001	0.0017	A	0.9691
1105	9.047	0.4137	B	0.9691
1104	9.062	0.0626	A	0.9691
1085	9.216	0.7563	B	0.9794
1082	9.24	0.0127	A	0.9794
1080	9.256	0.608	B	0.9794
1070	9.348	0.0022	A	0.9794
1065	9.385	11.47	B	0.9794
1052	9.504	0	A	0.9794
1031	9.703	1.211	B	0.9794
1008	9.925	0.0161	A	0.9794
1005	9.95	1.14	B	0.9794
997.8	10.02	0.0004	A	0.9794
991.8	10.08	1.714	B	0.9794
957.5	10.44	0.0294	A	0.9794
957.5	10.44	0.0009	B	0.9794
944.2	10.59	0.0128	B	0.9794
944	10.59	0.8133	A	0.9794
935.7	10.69	0.001	A	0.9794
935.4	10.69	0.1284	B	0.9794
934.9	10.7	0.0005	A	0.9794
920.4	10.86	0.0408	B	0.9794
920	10.87	0.2286	A	0.9794
900.6	11.1	1.417	A	0.9794
899.4	11.12	0.0609	B	0.9794
878.4	11.38	0.4524	B	0.9794
875.9	11.42	0.0296	A	0.9794
868.5	11.51	2.868	B	0.9794
863.4	11.58	0.4233	B	0.9794
863	11.59	0.9209	A	0.9794
856	11.68	0.7913	B	0.9794
845.9	11.82	0.1956	A	0.9794
845.9	11.82	0.0533	B	0.9794
845.3	11.83	0.0333	A	0.9794
837.2	11.94	0.5965	B	0.9794
834.3	11.99	1.977	A	0.9794
821.4	12.17	34.7	A	0.9794
812	12.32	1.315	B	0.9794
810.5	12.34	1.974	A	0.9794
809.6	12.35	0.1361	B	0.9794
804.5	12.43	0.2861	B	0.9794
802.5	12.46	2.115	A	0.9794
785.7	12.73	88.45	A	0.9794
784.8	12.74	0.5932	B	0.9794
778.7	12.84	0.2146	A	0.9794
764.8	13.08	36.33	A	0.9794
762.7	13.11	0.2514	B	0.9794
752.9	13.28	0.7556	A	0.9794
752.6	13.29	11.04	B	0.9794
750.3	13.33	109.5	A	0.9794
749.8	13.34	2.575	B	0.9794
741.8	13.48	10.79	A	0.9794
740.3	13.51	0.4556	B	0.9794
734.2	13.62	2.2	A	0.9794
733.6	13.63	0.1346	B	0.9794
723	13.83	0.0895	B	0.9794
711.9	14.05	0.0041	B	0.9794
711.2	14.06	0.0836	A	0.9794
704.7	14.19	2.022	A	0.9794
699.6	14.29	0.5747	B	0.9794
690.3	14.49	1.233	A	0.9794
682.3	14.66	0.001	A	0.9794
677.5	14.76	6.35	B	0.9794
655.4	15.26	1.545	B	0.9794
652.4	15.33	0.0001	A	0.9794
644.3	15.52	0.0812	B	0.9794
628.5	15.91	3.282	A	0.9794
628.3	15.92	18.55	B	0.9794
625.2	16	0.0726	A	0.9794
624.7	16.01	0.1163	B	0.9794
614.5	16.27	0.0145	A	0.9794
613.3	16.3	0.0087	A	0.9794
609.2	16.42	1.329	B	0.9794
608.9	16.42	0.0402	A	0.9794
588.3	17	0.0989	B	0.9794
587.2	17.03	0	A	0.9794
577.9	17.3	0.6421	A	0.9794
566	17.67	3.316	B	0.9794
559.9	17.86	6.585	B	0.9794
546.1	18.31	0.33	A	0.9794
529.5	18.89	0.0474	B	0.9794
529.1	18.9	0.2595	A	0.9794
521.5	19.18	2.476	B	0.9794
500.2	19.99	16.47	B	0.9794
499.6	20.02	0.031	A	0.9794
492.9	20.29	0.2762	B	0.9794
486.6	20.55	0.003	A	0.9794
482	20.75	0.518	A	0.9794
474	21.1	0.1786	B	0.9794
471.4	21.21	0.1829	A	0.9794
463.6	21.57	1.872	B	0.9794
463	21.6	0.0604	A	0.9794
453.7	22.04	0.0816	B	0.9794
445.7	22.44	0.0319	B	0.9794
439.2	22.77	1.599	A	0.9794
429.8	23.26	0.1391	A	0.9794
415.6	24.06	1.285	A	0.9794
413.4	24.19	1.275	B	0.9794
404.8	24.7	0.0088	A	0.9794
399.3	25.04	0.7192	B	0.9794
347.7	28.76	1.453	B	0.9794
341.3	29.3	0.007	A	0.9794
336.5	29.72	0.0005	B	0.9794
326.1	30.67	0.1611	B	0.9794
316.5	31.6	0.039	A	0.9794
315.5	31.69	0.2176	A	0.9794
313.2	31.92	0.0143	B	0.9794
307.1	32.56	0.4673	B	0.9794
302.5	33.06	0.0129	A	0.9794
296.4	33.74	0	A	0.9794
289.1	34.59	0.1194	B	0.9794
267.1	37.44	0.0013	A	0.9794
234.1	42.71	0.1335	A	0.9794
225.1	44.42	0.2608	B	0.9794
207.7	48.16	0.0651	B	0.9794
180.1	55.51	0.5177	A	0.9794
170	58.83	0.006	A	0.9794
152.8	65.45	0.0575	B	0.9794
127.8	78.25	1.137	A	0.9794
126.3	79.19	0.0591	B	0.9794
122	81.97	0.2987	A	0.9794
119.3	83.82	0.0236	B	0.9794
108.5	92.14	2.2	A	0.9794
106	94.34	0.0299	B	0.9794
78.4	127.5	0.2267	A	0.9794
69.66	143.5	0.0003	B	0.9794
63.95	156.4	0.0693	A	0.9794
52.53	190.4	0.0222	B	0.9794
27.36	365.5	0.0021	B	0.9794
25.73	388.7	0.0634	A	0.9794
16.62	601.7	0.0005	B	0.9794
9.317	1073	0.0024	A	0.9794
8.365	1196	0.0081	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