NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3108	3.217	5.97	A'	0.9595
3084	3.243	58.9	A'	0.9595
3083	3.243	67.5	A'	0.9595
3072	3.255	20	A'	0.9595
3070	3.257	94.9	A'	0.9595
3069	3.258	36.1	A'	0.9595
3069	3.259	11.1	A'	0.9595
3068	3.259	34.3	A'	0.9595
3068	3.26	11.8	A'	0.9595
3053	3.275	3.64	A'	0.9595
3053	3.275	4.23	A'	0.9595
3050	3.279	2.49	A'	0.9595
3049	3.279	23.8	A'	0.9595
3049	3.28	2.07	A'	0.9595
3048	3.28	6.37	A'	0.9595
3048	3.281	5.62	A'	0.9595
3046	3.283	21.2	A'	0.9595
3045	3.284	11.1	A'	0.9595
3044	3.285	0.0858	A'	0.9595
3044	3.285	2.97	A'	0.9595
1613	6.201	4.97	A'	0.9523
1608	6.22	4.53	A'	0.9523
1607	6.225	0.673	A'	0.9523
1598	6.258	0.0265	A'	0.9523
1594	6.275	1.67	A'	0.9523
1581	6.324	0.994	A'	0.9523
1571	6.365	2.38	A'	0.9523
1557	6.421	0.0144	A'	0.9523
1536	6.511	1.08	A'	0.9523
1526	6.553	1.45	A'	0.9523
1511	6.617	6.91	A'	0.9523
1504	6.65	10.8	A'	0.9523
1482	6.746	34.5	A'	0.9523
1469	6.807	3.29	A'	0.9523
1458	6.857	1.45	A'	0.9523
1454	6.878	1.61	A'	0.9523
1436	6.963	12.3	A'	0.9523
1424	7.025	1.22	A'	0.9523
1417	7.057	2.03	A'	0.9523
1411	7.089	2.6	A'	0.9523
1401	7.135	0.0215	A'	0.9523
1379	7.252	0.437	A'	0.9523
1377	7.265	2.58	A'	0.9523
1372	7.29	0.625	A'	0.9523
1360	7.351	2.68	A'	0.9523
1349	7.412	2.3	A'	0.9523
1344	7.438	2.82	A'	0.9523
1329	7.522	3.32	A'	0.9523
1328	7.53	2.98	A'	0.9523
1316	7.597	2.13	A'	0.9523
1291	7.749	0.984	A'	0.9523
1287	7.77	0.894	A'	0.9523
1284	7.787	2.13	A'	0.9523
1277	7.83	1.27	A'	0.9523
1271	7.869	13.8	A'	0.9523
1260	7.935	4.32	A'	0.9523
1257	7.958	1.59	A'	0.9523
1248	8.015	2.46	A'	0.9523
1222	8.184	5.77	A'	0.9523
1213	8.241	1.96	A'	0.9523
1196	8.359	0.768	A'	0.9523
1194	8.372	0.128	A'	0.9523
1187	8.422	0.897	A'	0.9523
1183	8.454	4.98	A'	0.9523
1173	8.524	3.81	A'	0.9523
1168	8.562	0.351	A'	0.9523
1163	8.596	1.66	A'	0.9523
1150	8.697	3.46	A'	0.9523
1141	8.762	1.68	A'	0.9523
1123	8.905	1.92	A'	0.9523
1117	8.955	0.691	A'	0.9523
1085	9.214	0.492	A'	0.9523
1007	9.927	1.79	A'	0.9563
998.2	10.02	1.95	A'	0.9563
987.4	10.13	0.0004	A"	0.9563
987.2	10.13	0.0045	A"	0.9563
976.8	10.24	0.0127	A"	0.9563
975.3	10.25	0.127	A'	0.9563
973.6	10.27	0	A"	0.9563
957.1	10.45	5.77	A"	0.9563
954.7	10.47	3.1	A'	0.9563
954	10.48	4.98	A"	0.9563
918.2	10.89	1.53	A'	0.9563
912.8	10.96	14.6	A"	0.9563
905.2	11.05	115	A"	0.9563
903.4	11.07	1.7	A"	0.9563
902.2	11.08	1.13	A'	0.9563
896	11.16	0.75	A"	0.9563
882.5	11.33	43.4	A"	0.9563
875.5	11.42	0.69	A"	0.9563
866.2	11.54	0.145	A"	0.9563
848.2	11.79	1.65	A"	0.9563
847.8	11.8	4.96	A'	0.9563
845.2	11.83	7.56	A'	0.9563
844.4	11.84	0.348	A"	0.9563
837	11.95	0.192	A"	0.9563
825.8	12.11	0.268	A'	0.9563
804	12.44	1.3	A"	0.9563
786.8	12.71	11	A"	0.9563
779.1	12.84	0.0958	A'	0.9563
770.4	12.98	0.858	A"	0.9563
767.3	13.03	0.258	A'	0.9563
759.7	13.16	0.717	A"	0.9563
758.6	13.18	0.0775	A"	0.9563
753.7	13.27	0.246	A"	0.9563
746.2	13.4	1.26	A'	0.9563
741.6	13.48	52.7	A"	0.9563
738.9	13.53	27.2	A"	0.9563
731.4	13.67	3.18	A'	0.9563
725.2	13.79	1.15	A"	0.9563
714.1	14	1.69	A'	0.9563
670.5	14.91	8.31	A"	0.9563
663.3	15.08	0.813	A'	0.9563
640.7	15.61	1.72	A'	0.9563
636.3	15.72	1.18	A'	0.9563
627.6	15.93	1.5	A'	0.9563
616.8	16.21	0.133	A"	0.9563
615.2	16.25	2.52	A'	0.9563
586.2	17.06	2.46	A'	0.9563
562.8	17.77	0.346	A"	0.9563
555.7	17.99	5.78	A'	0.9563
543.4	18.4	0.0311	A"	0.9563
532.1	18.79	0.014	A"	0.9563
526.2	19.01	7.14	A'	0.9563
523.5	19.1	1.36	A"	0.9563
507.6	19.7	0.488	A'	0.9563
491.8	20.33	0.666	A'	0.9563
469.1	21.32	9.58	A"	0.9563
467.4	21.39	5.13	A"	0.9563
461	21.69	9.32	A"	0.9563
450.6	22.19	0.0711	A'	0.9563
422.2	23.69	0.508	A"	0.9563
410.7	24.35	3.62	A"	0.9563
410.7	24.35	1.17	A'	0.9563
387	25.84	0.304	A"	0.9563
385.2	25.96	0.037	A'	0.9563
344	29.07	0.006	A"	0.9563
325.6	30.72	0.665	A'	0.9563
315.8	31.66	1.29	A"	0.9563
287.6	34.77	0.306	A"	0.9563
279.3	35.8	2.35	A'	0.9563
274.2	36.47	0.0416	A"	0.9563
256	39.06	0.165	A'	0.9563
231.2	43.24	0.323	A"	0.9563
199.4	50.14	0.0889	A"	0.9563
193.7	51.63	0.549	A'	0.9563
165.4	60.45	0.253	A"	0.9563
148.9	67.15	0.503	A"	0.9563
122.8	81.42	0.256	A'	0.9563
114.8	87.14	0.0348	A"	0.9563
98.26	101.8	0.0863	A"	0.9563
64.2	155.8	0.657	A"	0.9563
52.25	191.4	0.0474	A"	0.9563
46.88	213.3	0.0221	A'	0.9563
31.83	314.1	0.183	A"	0.9563
20.97	476.9	0.0029	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