NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3138	3.187	1.157	A₁	0.9597
3136	3.189	29.49	B₂	0.9597
3114	3.211	53.69	A₁	0.9597
3111	3.215	52.89	B₂	0.9597
3111	3.215	11.12	A₁	0.9597
3109	3.217	52.69	A₁	0.9597
3106	3.22	1.649	B₂	0.9597
3096	3.23	13.54	A₁	0.9597
3096	3.23	14.01	B₂	0.9597
3093	3.234	1.463	A₁	0.9597
3092	3.234	9	B₂	0.9597
3091	3.235	7.69	A₁	0.9597
3089	3.238	0.3933	B₂	0.9597
3085	3.242	3.953	B₂	0.9597
3084	3.243	9.905	A₁	0.9597
3083	3.244	4.111	B₂	0.9597
3073	3.254	35.93	A₁	0.9597
3073	3.255	26.81	A₁	0.9597
3072	3.255	47.67	B₂	0.9597
3072	3.256	42.43	B₂	0.9597
3059	3.269	0.7809	A₁	0.9597
3058	3.27	2.351	A₁	0.9597
3058	3.27	0.9867	B₂	0.9597
3058	3.27	0.5394	B₂	0.9597
1618	6.179	0.0152	B₂	0.9691
1616	6.189	0.1182	B₂	0.9691
1616	6.19	0.2379	A₁	0.9691
1612	6.203	0.7905	A₁	0.9691
1612	6.205	0.1596	B₂	0.9691
1609	6.215	0.0216	A₁	0.9691
1604	6.236	0.3728	B₂	0.9691
1591	6.287	0.4322	A₁	0.9691
1589	6.294	0.4353	B₂	0.9691
1583	6.317	0.1025	B₂	0.9691
1582	6.322	0.002	A₁	0.9691
1571	6.367	1.207	A₁	0.9691
1563	6.398	0.0647	B₂	0.9691
1553	6.441	0.0037	B₂	0.9691
1545	6.474	0.1599	A₁	0.9691
1526	6.554	4.542	A₁	0.9691
1518	6.589	0.8958	B₂	0.9691
1497	6.682	12.27	B₂	0.9691
1496	6.683	22.74	A₁	0.9691
1482	6.748	38.26	A₁	0.9691
1477	6.77	38.52	B₂	0.9691
1470	6.805	0.0019	A₁	0.9691
1458	6.857	2.379	B₂	0.9691
1458	6.858	1.542	A₁	0.9691
1446	6.918	7.112	B₂	0.9691
1440	6.946	8.253	A₁	0.9691
1438	6.955	7.768	B₂	0.9691
1435	6.97	48.16	A₁	0.9691
1412	7.082	0.0393	B₂	0.9691
1382	7.235	27.97	A₁	0.9691
1380	7.247	13.66	B₂	0.9691
1375	7.274	0.8147	A₁	0.9691
1369	7.307	0.7071	A₁	0.9691
1353	7.392	0.5418	B₂	0.9691
1344	7.443	0.6265	A₁	0.9691
1341	7.459	3.106	B₂	0.9691
1335	7.491	0.4395	B₂	0.9691
1334	7.495	1.843	A₁	0.9691
1332	7.508	2.431	A₁	0.9691
1328	7.529	1.532	B₂	0.9691
1327	7.534	1.636	A₁	0.9691
1319	7.583	0.5867	A₁	0.9691
1309	7.639	1.562	B₂	0.9691
1308	7.648	1.187	B₂	0.9691
1306	7.658	4.401	A₁	0.9691
1287	7.768	0.3412	B₂	0.9691
1277	7.83	5.398	A₁	0.9691
1275	7.842	0.0232	A₁	0.9691
1257	7.953	0.7786	B₂	0.9691
1253	7.984	5.707	A₁	0.9691
1251	7.991	0.0581	B₂	0.9691
1244	8.041	0.209	A₁	0.9691
1241	8.059	7.302	B₂	0.9691
1239	8.072	0.2245	A₁	0.9691
1228	8.145	1.495	A₁	0.9691
1212	8.25	2.414	B₂	0.9691
1212	8.25	0.7945	A₁	0.9691
1178	8.49	0.8759	B₂	0.9691
1177	8.494	2.74	A₁	0.9691
1169	8.553	0.0062	A₁	0.9691
1169	8.558	0.2699	B₂	0.9691
1166	8.576	0.1609	B₂	0.9691
1158	8.634	1.226	A₁	0.9691
1153	8.672	0.7244	B₂	0.9691
1130	8.849	0.1474	B₂	0.9691
1127	8.872	0.2266	A₁	0.9691
1125	8.89	0.0725	A₁	0.9691
1107	9.037	0	A₁	0.9691
1095	9.131	0.0121	B₂	0.9691
1078	9.275	2.118	A₁	0.9794
1073	9.322	1.503	A₁	0.9794
1069	9.354	4.492	B₂	0.9794
1066	9.385	0.34	B₂	0.9794
1058	9.451	2.945	A₁	0.9794
1055	9.475	7.127	B₂	0.9794
1041	9.605	0.7211	A₁	0.9794
1006	9.94	0.5316	A₁	0.9794
1004	9.96	0.0476	B₂	0.9794
998.6	10.01	1.181	B₂	0.9794
990.9	10.09	0	B₂	0.9794
958.8	10.43	0.0008	B₁	0.9794
958.2	10.44	0	A₂	0.9794
956.9	10.45	0.0002	B₁	0.9794
952.9	10.49	0	A₂	0.9794
926.6	10.79	0	A₂	0.9794
921.2	10.85	0.1613	B₁	0.9794
918.6	10.89	2.103	B₁	0.9794
912	10.96	0.6947	B₂	0.9794
909.5	11	0	A₂	0.9794
904	11.06	0	A₂	0.9794
896.7	11.15	1.011	B₁	0.9794
888.7	11.25	0	A₂	0.9794
885.7	11.29	0.0499	A₁	0.9794
873.2	11.45	1.045	A₁	0.9794
852	11.74	0	A₂	0.9794
850.6	11.76	1.689	B₁	0.9794
845.1	11.83	0	A₂	0.9794
844.3	11.84	0.014	B₁	0.9794
830.8	12.04	0	A₂	0.9794
819.6	12.2	1.107	B₂	0.9794
809.8	12.35	13.46	B₁	0.9794
801.1	12.48	68.07	B₁	0.9794
798.6	12.52	0	A₂	0.9794
784.6	12.75	0.1273	B₁	0.9794
782.4	12.78	1.034	A₁	0.9794
769.8	12.99	1.2	B₂	0.9794
767.7	13.03	2.267	A₁	0.9794
767.3	13.03	0	A₂	0.9794
760.8	13.14	0	A₂	0.9794
759.1	13.17	0	A₂	0.9794
754.9	13.25	13.13	B₁	0.9794
753.7	13.27	0	A₂	0.9794
753.5	13.27	137.8	B₁	0.9794
741.7	13.48	19.27	B₁	0.9794
731.5	13.67	0	A₂	0.9794
719.9	13.89	0.7665	B₂	0.9794
719.6	13.9	0	A₂	0.9794
715.3	13.98	1.171	B₁	0.9794
711.4	14.06	4.861	A₁	0.9794
710	14.08	13.8	B₁	0.9794
699.2	14.3	1.993	B₂	0.9794
694.5	14.4	0	A₂	0.9794
692.3	14.44	2.699	A₁	0.9794
674.3	14.83	0	A₂	0.9794
663.6	15.07	2.854	B₂	0.9794
649	15.41	1.277	B₁	0.9794
638.8	15.65	6.668	A₁	0.9794
636.5	15.71	0	A₂	0.9794
636.3	15.72	2.521	B₂	0.9794
620.3	16.12	3.645	B₂	0.9794
617.4	16.2	0.0777	A₁	0.9794
610.3	16.39	0.3635	B₂	0.9794
603	16.58	3.173	B₂	0.9794
598.9	16.7	0	A₂	0.9794
591.8	16.9	0.0098	B₁	0.9794
571.2	17.51	8.441	A₁	0.9794
558.9	17.89	0.0002	B₁	0.9794
554.7	18.03	0	A₂	0.9794
543.8	18.39	0.028	B₂	0.9794
541.2	18.48	1.561	B₁	0.9794
531.3	18.82	0.032	A₁	0.9794
531	18.83	0	A₂	0.9794
511.3	19.56	1.453	B₂	0.9794
487	20.53	0	A₂	0.9794
486.6	20.55	0.8798	B₂	0.9794
475.3	21.04	0	A₂	0.9794
474.1	21.09	0.0943	A₁	0.9794
472	21.19	0.3826	B₁	0.9794
459.3	21.77	0.6835	B₁	0.9794
449.3	22.26	1.712	B₂	0.9794
448.5	22.3	0	A₂	0.9794
430.4	23.23	3.512	A₁	0.9794
430.3	23.24	6.32	B₁	0.9794
415.5	24.07	2.004	A₁	0.9794
410.9	24.34	0.2914	B₁	0.9794
408.6	24.48	0.23	B₂	0.9794
403.9	24.76	2.658	A₁	0.9794
384.8	25.99	0.0113	B₁	0.9794
323.7	30.89	0	A₂	0.9794
316.4	31.61	0	A₂	0.9794
309.1	32.36	0.0418	B₁	0.9794
307.1	32.56	0.0092	B₂	0.9794
296.5	33.73	0	A₂	0.9794
292.9	34.14	0.0163	A₁	0.9794
289.8	34.51	0.0787	B₂	0.9794
279.9	35.73	0.2694	B₁	0.9794
277.3	36.06	0.0713	A₁	0.9794
269.3	37.14	0	A₂	0.9794
217.5	45.97	0.0085	B₁	0.9794
195.1	51.25	0.1484	A₁	0.9794
172.7	57.89	0.0101	B₂	0.9794
153.6	65.1	1.143	B₁	0.9794
152	65.79	0	A₂	0.9794
151.4	66.06	0.0346	A₁	0.9794
130.3	76.77	0	A₂	0.9794
107.8	92.74	0.798	B₁	0.9794
79.97	125	0.6664	B₁	0.9794
71.92	139	0	A₂	0.9794
69.51	143.9	0	A₂	0.9794
68.19	146.6	0.3887	B₁	0.9794
67.38	148.4	0.0454	B₂	0.9794
39.02	256.3	0.0268	B₁	0.9794
29.47	339.3	0	A₂	0.9794
27.54	363.1	0.0484	B₁	0.9794
9.713	1030	0.0149	B₁	0.9794
8.151	1227	0	A₂	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