NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3115	3.21	37.3	A'	0.9595
3113	3.213	39.6	A'	0.9595
3103	3.223	9.73	A'	0.9595
3098	3.228	0.405	A'	0.9595
3093	3.233	14.5	A'	0.9595
3086	3.241	6.48	A'	0.9595
3083	3.243	76.9	A'	0.9595
3082	3.244	21.8	A'	0.9595
3077	3.25	40.4	A'	0.9595
3072	3.255	8.35	A'	0.9595
3068	3.259	38.6	A'	0.9595
3061	3.266	18.5	A'	0.9595
3055	3.274	14.3	A'	0.9595
3054	3.274	22	A'	0.9595
3053	3.275	3.96	A'	0.9595
3050	3.279	0.546	A'	0.9595
3049	3.279	16.5	A'	0.9595
3048	3.281	2.86	A'	0.9595
3046	3.283	7.13	A'	0.9595
3044	3.285	4.45	A'	0.9595
1611	6.206	6.76	A'	0.9523
1600	6.252	1.76	A'	0.9523
1596	6.265	0.496	A'	0.9523
1594	6.273	0.915	A'	0.9523
1589	6.294	0.963	A'	0.9523
1581	6.324	2.43	A'	0.9523
1559	6.412	0.138	A'	0.9523
1552	6.442	5.34	A'	0.9523
1536	6.512	3.35	A'	0.9523
1524	6.562	0.829	A'	0.9523
1512	6.614	4.23	A'	0.9523
1508	6.63	3.98	A'	0.9523
1504	6.648	0.925	A'	0.9523
1479	6.761	4.61	A'	0.9523
1458	6.856	6.48	A'	0.9523
1456	6.868	6.48	A'	0.9523
1440	6.945	2.21	A'	0.9523
1427	7.007	2.25	A'	0.9523
1423	7.026	19.5	A'	0.9523
1420	7.044	3.32	A'	0.9523
1401	7.135	0.304	A'	0.9523
1380	7.244	1.43	A'	0.9523
1371	7.292	1.03	A'	0.9523
1366	7.323	0.0941	A'	0.9523
1355	7.379	0.0043	A'	0.9523
1351	7.404	0.143	A'	0.9523
1338	7.475	7.12	A'	0.9523
1335	7.492	1.77	A'	0.9523
1328	7.527	3.97	A'	0.9523
1312	7.624	0.048	A'	0.9523
1290	7.749	0.233	A'	0.9523
1290	7.751	0.602	A'	0.9523
1281	7.809	1.28	A'	0.9523
1273	7.853	4.31	A'	0.9523
1267	7.893	25.2	A'	0.9523
1259	7.945	0.0081	A'	0.9523
1242	8.05	4.36	A'	0.9523
1237	8.081	2.13	A'	0.9523
1225	8.161	0.474	A'	0.9523
1221	8.19	1.18	A'	0.9523
1199	8.337	0.143	A'	0.9523
1196	8.364	0.437	A'	0.9523
1189	8.407	0.768	A'	0.9523
1187	8.425	0.415	A'	0.9523
1171	8.542	1.29	A'	0.9523
1168	8.564	0.957	A'	0.9523
1162	8.606	4.14	A'	0.9523
1148	8.714	4.89	A'	0.9523
1143	8.749	2.18	A'	0.9523
1125	8.887	0.113	A'	0.9523
1119	8.937	2.28	A'	0.9523
1060	9.438	0.0602	A'	0.9523
1044	9.582	0.635	A'	0.9563
1028	9.732	3.34	A'	0.9563
996.6	10.03	2.08	A'	0.9563
987.4	10.13	0.0003	A"	0.9563
986.1	10.14	0.0711	A"	0.9563
967.4	10.34	1.73	A"	0.9563
963.4	10.38	0.0531	A"	0.9563
957.5	10.44	4.91	A"	0.9563
950.6	10.52	0.0245	A"	0.9563
940	10.64	0.0328	A"	0.9563
938.2	10.66	2.16	A"	0.9563
929.8	10.75	3.84	A'	0.9563
917.1	10.9	0.561	A'	0.9563
911.2	10.97	3.07	A"	0.9563
902.1	11.08	76.4	A"	0.9563
884.9	11.3	0.171	A'	0.9563
874.9	11.43	0.0959	A"	0.9563
867.3	11.53	0.441	A'	0.9563
864.5	11.57	4.2	A"	0.9563
849.5	11.77	20.2	A'	0.9563
848.8	11.78	0.331	A"	0.9563
839.2	11.92	3.08	A'	0.9563
836.7	11.95	0.572	A"	0.9563
827	12.09	2.54	A"	0.9563
824.2	12.13	7.17	A'	0.9563
820.7	12.18	23	A"	0.9563
805.1	12.42	54.3	A"	0.9563
797.2	12.54	21.7	A"	0.9563
784.4	12.75	2.86	A'	0.9563
778.8	12.84	4.03	A"	0.9563
758.5	13.18	1.42	A"	0.9563
753.9	13.26	0.573	A'	0.9563
752.9	13.28	59.3	A"	0.9563
743.8	13.44	2.99	A'	0.9563
741.8	13.48	0.0595	A"	0.9563
738.5	13.54	32.4	A"	0.9563
726.6	13.76	0.0328	A"	0.9563
707.7	14.13	0.185	A"	0.9563
702	14.24	2.04	A'	0.9563
671	14.9	10.2	A'	0.9563
663.3	15.08	1.08	A"	0.9563
636.7	15.71	0.491	A'	0.9563
629.4	15.89	0.576	A'	0.9563
604.2	16.55	1.5	A"	0.9563
595.6	16.79	1.86	A'	0.9563
593.4	16.85	0.219	A"	0.9563
585.5	17.08	4.05	A'	0.9563
556.5	17.97	4.52	A'	0.9563
543.1	18.41	1.14	A"	0.9563
537.1	18.62	0.0981	A"	0.9563
533.8	18.73	12.1	A'	0.9563
522.3	19.15	29	A'	0.9563
517.3	19.33	0.027	A"	0.9563
511.1	19.56	0.559	A'	0.9563
490	20.41	1.17	A"	0.9563
486.1	20.57	0.0166	A'	0.9563
468.1	21.36	6.46	A"	0.9563
465.4	21.49	0.144	A'	0.9563
461	21.69	6.92	A"	0.9563
450.8	22.18	2.37	A'	0.9563
440.8	22.69	0.93	A"	0.9563
403.4	24.79	0.077	A'	0.9563
402.8	24.82	3.26	A"	0.9563
382.3	26.16	0.113	A"	0.9563
350.1	28.56	0.462	A"	0.9563
339.2	29.49	1.2	A'	0.9563
302.8	33.03	0.814	A'	0.9563
299.4	33.4	0.739	A"	0.9563
285.9	34.98	2.65	A"	0.9563
242.9	41.16	0.57	A'	0.9563
238.9	41.86	3.65	A"	0.9563
227.9	43.87	0.0211	A"	0.9563
186.8	53.54	0.347	A"	0.9563
174.4	57.34	0.271	A'	0.9563
157.7	63.41	0.0061	A"	0.9563
144.4	69.26	0.0368	A"	0.9563
141.1	70.86	0.0568	A'	0.9563
105.8	94.51	0.0493	A"	0.9563
76.38	130.9	0.431	A"	0.9563
61.87	161.6	0.127	A'	0.9563
60.42	165.5	0.0052	A"	0.9563
45.31	220.7	0.0156	A"	0.9563
30.68	325.9	0.0232	A"	0.9563
16.41	609.5	0.0599	A"	0.9563

Vibrations

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

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, 282, 7, 2025 10.3847/1538-4365/ae1c38 — 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
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