NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3074	3.253	70.72	A_U	0.9595
3074	3.253	0	A_G	0.9595
3071	3.256	32.33	A_U	0.9595
3071	3.256	0	A_G	0.9595
3064	3.264	0	A_G	0.9595
3063	3.264	145.9	A_U	0.9595
3063	3.265	18.14	A_U	0.9595
3062	3.266	0	A_G	0.9595
3059	3.269	0	A_G	0.9595
3059	3.269	134.5	A_U	0.9595
3057	3.271	0	A_G	0.9595
3057	3.271	26.48	A_U	0.9595
3052	3.276	0.9254	A_U	0.9595
3052	3.277	0	A_G	0.9595
3051	3.277	0	A_G	0.9595
3051	3.277	5.373	A_U	0.9595
3042	3.287	5.211	A_U	0.9595
3042	3.287	0	A_G	0.9595
3042	3.287	0	A_G	0.9595
3042	3.288	9.979	A_U	0.9595
3039	3.29	8.608	A_U	0.9595
3039	3.29	0	A_G	0.9595
3038	3.292	0	A_G	0.9595
3038	3.292	4.297	A_U	0.9595
1592	6.282	8.8	A_U	0.9523
1592	6.283	0	A_G	0.9523
1592	6.283	0	A_G	0.9523
1591	6.284	26.04	A_U	0.9523
1591	6.286	13.73	A_U	0.9523
1590	6.289	0	A_G	0.9523
1590	6.29	0	A_G	0.9523
1589	6.293	0.1476	A_U	0.9523
1577	6.34	0	A_G	0.9523
1577	6.341	0.2736	A_U	0.9523
1522	6.571	0.0214	A_U	0.9523
1521	6.576	0	A_G	0.9523
1519	6.582	0	A_G	0.9523
1519	6.583	0.0179	A_U	0.9523
1483	6.745	0.9955	A_U	0.9523
1482	6.746	0	A_G	0.9523
1482	6.747	0	A_G	0.9523
1482	6.747	1.112	A_U	0.9523
1468	6.81	0	A_G	0.9523
1467	6.818	0.0001	A_U	0.9523
1432	6.985	0	A_G	0.9523
1431	6.987	0	A_G	0.9523
1431	6.987	0.0791	A_U	0.9523
1431	6.988	0.0216	A_U	0.9523
1416	7.063	0.022	A_U	0.9523
1416	7.064	0	A_G	0.9523
1416	7.065	0	A_G	0.9523
1415	7.065	0.0007	A_U	0.9523
1405	7.115	0.0141	A_U	0.9523
1405	7.115	0	A_G	0.9523
1382	7.236	0.3106	A_U	0.9523
1381	7.239	0.0229	A_U	0.9523
1381	7.24	0	A_G	0.9523
1381	7.242	0	A_G	0.9523
1379	7.25	1.044	A_U	0.9523
1379	7.25	0	A_G	0.9523
1379	7.25	0	A_G	0.9523
1379	7.251	0.7007	A_U	0.9523
1337	7.478	1.415	A_U	0.9523
1336	7.486	0	A_G	0.9523
1330	7.517	0	A_G	0.9523
1330	7.521	0.0257	A_U	0.9523
1301	7.686	42.76	A_U	0.9523
1301	7.689	0	A_G	0.9523
1301	7.689	43.59	A_U	0.9523
1300	7.69	0	A_G	0.9523
1233	8.108	0	A_G	0.9523
1233	8.109	0.0002	A_U	0.9523
1216	8.221	0	A_G	0.9523
1216	8.224	0.0811	A_U	0.9523
1216	8.224	0	A_G	0.9523
1215	8.23	0.2327	A_U	0.9523
1206	8.289	0	A_G	0.9523
1206	8.295	0.1966	A_U	0.9523
1203	8.312	0.733	A_U	0.9523
1203	8.315	0.9832	A_U	0.9523
1202	8.316	0	A_G	0.9523
1202	8.318	0	A_G	0.9523
1176	8.5	0.0002	A_U	0.9523
1176	8.5	0	A_G	0.9523
1154	8.667	0.0672	A_U	0.9523
1154	8.668	0	A_G	0.9523
1149	8.704	0	A_G	0.9523
1148	8.709	0	A_G	0.9523
1147	8.716	0.3466	A_U	0.9523
1147	8.716	0.1167	A_U	0.9523
1137	8.793	0.0008	A_U	0.9523
1137	8.794	0	A_G	0.9523
1123	8.907	12.96	A_U	0.9523
1123	8.908	12.41	A_U	0.9523
1122	8.912	0	A_G	0.9523
1122	8.913	0	A_G	0.9523
1013	9.869	0	A_G	0.9563
1013	9.875	0.0474	A_U	0.9563
983.5	10.17	0	A_G	0.9563
983.1	10.17	0	A_G	0.9563
982.7	10.18	0.0186	A_U	0.9563
982.5	10.18	0.014	A_U	0.9563
969.7	10.31	0.621	A_U	0.9563
967.1	10.34	0	A_G	0.9563
963.4	10.38	0	A_G	0.9563
959.5	10.42	0	A_G	0.9563
959.4	10.42	0.1676	A_U	0.9563
958.5	10.43	0.7312	A_U	0.9563
951.1	10.51	4.429	A_U	0.9563
949.1	10.54	3.305	A_U	0.9563
948.7	10.54	0	A_G	0.9563
948.1	10.55	0	A_G	0.9563
940.7	10.63	0	A_G	0.9563
939.8	10.64	0.445	A_U	0.9563
925.1	10.81	0.02	A_U	0.9563
925	10.81	0	A_G	0.9563
858.3	11.65	0	A_G	0.9563
853.3	11.72	358.8	A_U	0.9563
837.5	11.94	12.03	A_U	0.9563
837	11.95	19.44	A_U	0.9563
832.4	12.01	0	A_G	0.9563
832.2	12.02	0	A_G	0.9563
800.5	12.49	0	A_G	0.9563
799.9	12.5	0	A_G	0.9563
799.6	12.51	1.079	A_U	0.9563
799.4	12.51	1.609	A_U	0.9563
798.2	12.53	0	A_G	0.9563
798.2	12.53	0	A_G	0.9563
796.7	12.55	0.3132	A_U	0.9563
796.2	12.56	0.9234	A_U	0.9563
787.5	12.7	1.386	A_U	0.9563
786.1	12.72	0	A_G	0.9563
772.6	12.94	6.377	A_U	0.9563
772.5	12.94	6.445	A_U	0.9563
771.9	12.96	0	A_G	0.9563
771.4	12.96	0	A_G	0.9563
758.4	13.19	0.0001	A_U	0.9563
754.2	13.26	0	A_G	0.9563
751.3	13.31	0	A_G	0.9563
749.4	13.34	0	A_G	0.9563
748.2	13.36	0.3418	A_U	0.9563
748	13.37	0.4291	A_U	0.9563
677.6	14.76	0	A_G	0.9563
677.4	14.76	0	A_G	0.9563
677.4	14.76	0.0276	A_U	0.9563
677.2	14.77	0.0089	A_U	0.9563
666.3	15.01	0.0032	A_U	0.9563
665.7	15.02	0	A_G	0.9563
655	15.27	2.479	A_U	0.9563
652.7	15.32	2.622	A_U	0.9563
651.7	15.34	0	A_G	0.9563
651.2	15.36	0	A_G	0.9563
640.2	15.62	0	A_G	0.9563
640	15.63	0.0009	A_U	0.9563
632	15.82	0.0452	A_U	0.9563
630.3	15.87	0	A_G	0.9563
550.6	18.16	0.723	A_U	0.9563
550.3	18.17	0	A_G	0.9563
545.9	18.32	0	A_G	0.9563
543.2	18.41	63.3	A_U	0.9563
540	18.52	0	A_G	0.9563
539.6	18.53	0	A_G	0.9563
537.9	18.59	0.1068	A_U	0.9563
537	18.62	0.2571	A_U	0.9563
521.7	19.17	0	A_G	0.9563
520.7	19.2	0.0117	A_U	0.9563
489.4	20.43	0	A_G	0.9563
489.2	20.44	0	A_G	0.9563
489	20.45	0.0638	A_U	0.9563
488.9	20.45	0.0393	A_U	0.9563
474.4	21.08	0.0002	A_U	0.9563
474.1	21.09	0	A_G	0.9563
467.4	21.39	0	A_G	0.9563
467.4	21.39	0.0263	A_U	0.9563
449.8	22.23	0.0398	A_U	0.9563
448.9	22.28	0	A_G	0.9563
447.1	22.37	0.1081	A_U	0.9563
445.9	22.43	0	A_G	0.9563
376.7	26.55	3.977	A_U	0.9563
376.6	26.55	4.144	A_U	0.9563
376.5	26.56	0	A_G	0.9563
376.2	26.58	0	A_G	0.9563
363.4	27.52	0.1087	A_U	0.9563
363.3	27.52	0	A_G	0.9563
363	27.55	0	A_G	0.9563
362.7	27.57	0.0036	A_U	0.9563
305.7	32.71	0	A_G	0.9563
304.3	32.86	0.0269	A_U	0.9563
300.5	33.27	0	A_G	0.9563
298.5	33.5	0.5064	A_U	0.9563
298	33.56	0.1556	A_U	0.9563
294.5	33.96	0	A_G	0.9563
294.4	33.97	0.4116	A_U	0.9563
291.5	34.3	0	A_G	0.9563
234	42.73	0.0514	A_U	0.9563
228.3	43.8	0	A_G	0.9563
179.6	55.66	0.0057	A_U	0.9563
170.9	58.51	0	A_G	0.9563
146.2	68.42	0	A_G	0.9563
136.5	73.26	9.125	A_U	0.9563
120.8	82.78	0	A_G	0.9563
117.2	85.32	0	A_G	0.9563
103.5	96.6	0.1093	A_U	0.9563
102.3	97.73	0.6509	A_U	0.9563
98.28	101.8	0	A_G	0.9563
82.11	121.8	0.0002	A_U	0.9563
73.41	136.2	0.2583	A_U	0.9563
40.53	246.7	0	A_G	0.9563
28.76	347.7	0	A_G	0.9563
16.14	619.5	0.0001	A_U	0.9563

Vibrations

Note(s):

Coronene dimer step
# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine # iop(3/ 24=3)

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