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	hartrees
Energy at 0K	-529.403909
Energy at 298.15K	-529.407608
HF Energy	-529.403909
Nuclear repulsion energy	431.235372

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	3122	0.48
2	A₁	3133	3100	3.35
3	A₁	1606	1590	0.09
4	A₁	1513	1497	205.45
5	A₁	1305	1291	50.97
6	A₁	1231	1219	22.96
7	A₁	1051	1040	8.97
8	A₁	811	803	9.52
9	A₁	688	681	15.48
10	A₁	466	461	0.05
11	A₁	292	289	1.01
12	A₂	840	832	0.00
13	A₂	564	558	0.00
14	A₂	247	244	0.00
15	B₁	900	891	0.68
16	B₁	743	735	52.39
17	B₁	647	640	1.10
18	B₁	532	527	0.17
19	B₁	299	296	0.04
20	B₁	149	147	0.09
21	B₂	3147	3115	1.73
22	B₂	1604	1588	70.23
23	B₂	1469	1454	82.01
24	B₂	1355	1341	0.47
25	B₂	1231	1218	41.26
26	B₂	1134	1122	0.60
27	B₂	1021	1010	97.81
28	B₂	560	554	1.92
29	B₂	490	485	1.19
30	B₂	257	254	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.730
C2	1.208	0.018
C3	-1.208	0.018
C4	1.218	-1.378
C5	-1.218	-1.378
C6	0.000	-2.070
F7	0.000	2.063
F8	2.351	0.709
F9	-2.351	0.709
H10	2.177	-1.898
H11	-2.177	-1.898
H12	0.000	-3.162

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.4025	1.4025	2.4348	2.4348	2.8000	1.3330	2.3513	2.3513	3.4125	3.4125	3.8919
C2	1.4025		2.4166	1.3963	2.7991	2.4123	2.3754	1.3357	3.6260	2.1468	3.8898	3.4015
C3	1.4025	2.4166		2.7991	1.3963	2.4123	2.3754	3.6260	1.3357	3.8898	2.1468	3.4015
C4	2.4348	1.3963	2.7991		2.4353	1.4004	3.6505	2.3754	4.1346	1.0910	3.4342	2.1595
C5	2.4348	2.7991	1.3963	2.4353		1.4004	3.6505	4.1346	2.3754	3.4342	1.0910	2.1595
C6	2.8000	2.4123	2.4123	1.4004	1.4004		4.1331	3.6403	3.6403	2.1838	2.1838	1.0918
F7	1.3330	2.3754	2.3754	3.6505	3.6505	4.1331		2.7132	2.7132	4.5198	4.5198	5.2249
F8	2.3513	1.3357	3.6260	2.3754	4.1346	3.6403	2.7132		4.7025	2.6129	5.2251	4.5291
F9	2.3513	3.6260	1.3357	4.1346	2.3754	3.6403	2.7132	4.7025		5.2251	2.6129	4.5291
H10	3.4125	2.1468	3.8898	1.0910	3.4342	2.1838	4.5198	2.6129	5.2251		4.3541	2.5173
H11	3.4125	3.8898	2.1468	3.4342	1.0910	2.1838	4.5198	5.2251	2.6129	4.3541		2.5173
H12	3.8919	3.4015	3.4015	2.1595	2.1595	1.0918	5.2249	4.5291	4.5291	2.5173	2.5173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.899	C1	C2	F8	118.319
C1	C3	C5	120.899	C1	C3	F9	118.319
C2	C1	C3	118.970	C2	C1	F7	120.515
C2	C4	C6	119.213	C2	C4	H10	118.822
C3	C1	F7	120.515	C3	C5	C6	119.213
C3	C5	H11	118.822	C4	C2	F8	120.782
C4	C6	C5	120.805	C4	C6	H12	119.597
C5	C3	F9	120.782	C5	C6	H12	119.597
C6	C4	H10	121.965	C6	C5	H11	121.965

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.007
2	C	0.166
3	C	0.166
4	C	-0.261
5	C	-0.261
6	C	-0.100
7	F	-0.013
8	F	-0.031
9	F	-0.031
10	H	0.126
11	H	0.126
12	H	0.121

<r²>	289.843
(<r²>)^1/2	17.025

All results from a given calculation for C6H3F3 (Benzene trifluoride 123)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₃F₃ (Benzene trifluoride 123)