NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3149	3.176	3.32	A'	0.9597
3131	3.194	1.77	A'	0.9597
3120	3.205	9.82	A'	0.9597
3115	3.21	1.31	A'	0.9597
3108	3.218	1.63	A'	0.9597
3107	3.219	2.97	A'	0.9597
3103	3.223	0.369	A'	0.9597
3101	3.225	0.364	A'	0.9597
3099	3.227	2.5	A'	0.9597
3097	3.228	0.0516	A'	0.9597
3097	3.229	1.79	A'	0.9597
3092	3.234	0.565	A'	0.9597
3091	3.236	1.69	A'	0.9597
3088	3.238	0.205	A'	0.9597
3088	3.239	0.908	A'	0.9597
3086	3.24	0.388	A'	0.9597
3083	3.243	0.292	A'	0.9597
3083	3.244	0.738	A'	0.9597
3080	3.247	0.419	A'	0.9597
3078	3.249	0.39	A'	0.9597
1600	6.251	91.5	A'	0.9691
1591	6.287	44.1	A'	0.9691
1582	6.321	242	A'	0.9691
1570	6.369	185	A'	0.9691
1563	6.4	506	A'	0.9691
1543	6.48	139	A'	0.9691
1540	6.494	266	A'	0.9691
1538	6.504	747	A'	0.9691
1522	6.57	61.6	A'	0.9691
1519	6.583	23.8	A'	0.9691
1517	6.592	28.6	A'	0.9691
1511	6.619	145	A'	0.9691
1496	6.682	281	A'	0.9691
1481	6.752	56.2	A'	0.9691
1460	6.848	160	A'	0.9691
1456	6.867	144	A'	0.9691
1451	6.892	17.1	A'	0.9691
1437	6.958	39.4	A'	0.9691
1427	7.008	2.92	A'	0.9691
1426	7.01	10.6	A'	0.9691
1422	7.032	10.7	A'	0.9691
1414	7.072	11.9	A'	0.9691
1385	7.22	25.6	A'	0.9691
1373	7.281	8.1	A'	0.9691
1355	7.378	513	A'	0.9691
1354	7.385	44.1	A'	0.9691
1341	7.458	76.6	A'	0.9691
1332	7.508	133	A'	0.9691
1320	7.577	3.53	A'	0.9691
1313	7.618	16.1	A'	0.9691
1304	7.67	68	A'	0.9691
1290	7.75	2.32	A'	0.9691
1283	7.794	4.76	A'	0.9691
1277	7.831	3.02	A'	0.9691
1260	7.936	79.5	A'	0.9691
1249	8.006	29.4	A'	0.9691
1244	8.039	51.4	A'	0.9691
1239	8.069	90.6	A'	0.9691
1223	8.179	0.636	A'	0.9691
1214	8.238	11.6	A'	0.9691
1204	8.307	354	A'	0.9691
1200	8.337	143	A'	0.9691
1185	8.441	76	A'	0.9691
1178	8.49	4.25	A'	0.9691
1168	8.563	30.2	A'	0.9691
1155	8.658	43.1	A'	0.9691
1142	8.754	95.9	A'	0.9691
1139	8.781	76.1	A'	0.9691
1120	8.93	0.178	A'	0.9691
1105	9.054	6.78	A'	0.9691
1102	9.074	30.3	A'	0.9691
1064	9.402	8.05	A'	0.9794
1049	9.537	6	A'	0.9794
1044	9.574	40.8	A'	0.9794
1039	9.62	9.14	A'	0.9794
1014	9.86	27.2	A'	0.9794
1004	9.964	0.0408	A"	0.9794
1002	9.984	0.0945	A"	0.9794
995.7	10.04	0.178	A"	0.9794
987.7	10.12	3.99	A'	0.9794
981.2	10.19	0.41	A"	0.9794
980	10.2	1.05	A"	0.9794
960.2	10.41	2.58	A"	0.9794
959.3	10.42	1.31	A"	0.9794
947.2	10.56	0.8	A"	0.9794
924.6	10.82	63.8	A'	0.9794
895.1	11.17	18.2	A"	0.9794
892.6	11.2	6.71	A'	0.9794
891.8	11.21	33.6	A"	0.9794
876.1	11.41	12.7	A"	0.9794
875	11.43	1.09	A"	0.9794
870.1	11.49	0.802	A'	0.9794
866.4	11.54	8.84	A"	0.9794
860	11.63	18.2	A'	0.9794
857.9	11.66	2.56	A"	0.9794
851.7	11.74	2.95	A"	0.9794
830.3	12.04	16.7	A"	0.9794
823.3	12.15	11	A"	0.9794
770.2	12.98	13.3	A"	0.9794
767.4	13.03	2.76	A'	0.9794
760.6	13.15	4.48	A"	0.9794
759.5	13.17	48.7	A"	0.9794
758.5	13.18	25.9	A'	0.9794
758	13.19	29.9	A"	0.9794
754.8	13.25	8.76	A"	0.9794
740.9	13.5	0.731	A"	0.9794
733.6	13.63	35.4	A'	0.9794
718.6	13.92	11.6	A'	0.9794
706.9	14.15	0.556	A"	0.9794
702.9	14.23	10.6	A'	0.9794
693.5	14.42	3.73	A"	0.9794
687.5	14.55	13.5	A'	0.9794
667.6	14.98	17.1	A"	0.9794
641.9	15.58	1.96	A"	0.9794
630.8	15.85	25.7	A'	0.9794
612.3	16.33	2.86	A'	0.9794
601.6	16.62	33.3	A'	0.9794
576.2	17.35	17.3	A'	0.9794
570.4	17.53	0.549	A'	0.9794
530.4	18.85	0.324	A"	0.9794
529.3	18.89	6.36	A'	0.9794
510.7	19.58	0.202	A"	0.9794
507.7	19.7	15.9	A'	0.9794
502.9	19.89	0.0049	A"	0.9794
492.1	20.32	1.74	A"	0.9794
485.7	20.59	15.7	A'	0.9794
482.4	20.73	0.461	A"	0.9794
476.5	20.99	15.4	A'	0.9794
453.8	22.04	2.29	A"	0.9794
452.4	22.11	8.93	A'	0.9794
421.7	23.71	1.12	A'	0.9794
418.9	23.87	0.914	A"	0.9794
407.5	24.54	11.4	A"	0.9794
398.2	25.11	0.0797	A"	0.9794
397.8	25.14	23.7	A'	0.9794
392	25.51	0.0346	A"	0.9794
341	29.33	10.1	A'	0.9794
336.4	29.73	0.037	A"	0.9794
311	32.16	1.01	A"	0.9794
284.1	35.2	1.66	A'	0.9794
245.1	40.79	5.39	A"	0.9794
234.5	42.64	0.385	A"	0.9794
207.8	48.13	0.0818	A"	0.9794
205.7	48.62	2.87	A'	0.9794
203.5	49.14	0.065	A'	0.9794
173	57.81	0.39	A"	0.9794
137.8	72.57	0.951	A"	0.9794
131.6	75.97	0.535	A'	0.9794
108.9	91.8	1.25	A"	0.9794
106.5	93.86	0.0162	A"	0.9794
71.69	139.5	0.0126	A"	0.9794
68.6	145.8	0.51	A'	0.9794
46.13	216.8	1.26	A"	0.9794
43.63	229.2	0.715	A"	0.9794
15.66	638.7	0.0607	A"	0.9794
13.3	751.6	0.102	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:

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