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	hartrees
Energy at 0K	-529.982672
Energy at 298.15K	-529.986742
HF Energy	-529.982672
Nuclear repulsion energy	434.987058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3103	0.13
2	A₁	3221	3082	3.41
3	A₁	1685	1612	0.09
4	A₁	1575	1506	224.19
5	A₁	1352	1293	87.19
6	A₁	1276	1221	28.81
7	A₁	1099	1051	11.14
8	A₁	848	812	11.51
9	A₁	712	682	22.89
10	A₁	490	468	0.06
11	A₁	311	297	1.32
12	A₂	905	866	0.00
13	A₂	597	571	0.00
14	A₂	257	246	0.00
15	B₁	985	943	1.70
16	B₁	805	770	40.73
17	B₁	731	699	32.56
18	B₁	557	533	0.06
19	B₁	309	296	0.11
20	B₁	155	148	0.21
21	B₂	3237	3097	0.86
22	B₂	1683	1610	88.97
23	B₂	1532	1465	92.89
24	B₂	1328	1270	2.98
25	B₂	1285	1229	41.88
26	B₂	1188	1136	5.72
27	B₂	1053	1008	136.80
28	B₂	589	563	3.08
29	B₂	514	491	2.16
30	B₂	283	271	0.05

Atom	y (Å)	z (Å)
C1	0.000	0.721
C2	1.194	0.016
C3	-1.194	0.016
C4	1.206	-1.365
C5	-1.206	-1.365
C6	0.000	-2.048
F7	0.000	2.047
F8	2.334	0.700
F9	-2.334	0.700
H10	2.154	-1.881
H11	-2.154	-1.881
H12	0.000	-3.129

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3866	1.3866	2.4092	2.4092	2.7696	1.3259	2.3342	2.3342	3.3781	3.3781	3.8498
C2	1.3866		2.3882	1.3811	2.7687	2.3851	2.3558	1.3294	3.5939	2.1264	3.8484	3.3640
C3	1.3866	2.3882		2.7687	1.3811	2.3851	2.3558	3.5939	1.3294	3.8484	2.1264	3.3640
C4	2.4092	1.3811	2.7687		2.4112	1.3859	3.6185	2.3532	4.0980	1.0799	3.3991	2.1366
C5	2.4092	2.7687	1.3811	2.4112		1.3859	3.6185	4.0980	2.3532	3.3991	1.0799	2.1366
C6	2.7696	2.3851	2.3851	1.3859	1.3859		4.0954	3.6060	3.6060	2.1606	2.1606	1.0803
F7	1.3259	2.3558	2.3558	3.6185	3.6185	4.0954		2.6949	2.6949	4.4800	4.4800	5.1757
F8	2.3342	1.3294	3.5939	2.3532	4.0980	3.6060	2.6949		4.6683	2.5875	5.1776	4.4842
F9	2.3342	3.5939	1.3294	4.0980	2.3532	3.6060	2.6949	4.6683		5.1776	2.5875	4.4842
H10	3.3781	2.1264	3.8484	1.0799	3.3991	2.1606	4.4800	2.5875	5.1776		4.3082	2.4893
H11	3.3781	3.8484	2.1264	3.3991	1.0799	2.1606	4.4800	5.1776	2.5875	4.3082		2.4893
H12	3.8498	3.3640	3.3640	2.1366	2.1366	1.0803	5.1757	4.4842	4.4842	2.4893	2.4893

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.028	C1	C2	F8	118.488
C1	C3	C5	121.028	C1	C3	F9	118.488
C2	C1	C3	118.894	C2	C1	F7	120.553
C2	C4	C6	119.080	C2	C4	H10	119.036
C3	C1	F7	120.553	C3	C5	C6	119.080
C3	C5	H11	119.036	C4	C2	F8	120.484
C4	C6	C5	120.888	C4	C6	H12	119.556
C5	C3	F9	120.484	C5	C6	H12	119.556
C6	C4	H10	121.884	C6	C5	H11	121.884

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	0.347
2	C	0.637
3	C	0.637
4	C	-0.750
5	C	-0.750
6	C	-0.396
7	F	-0.424
8	F	-0.465
9	F	-0.465
10	H	0.501
11	H	0.501
12	H	0.626

<r²>	286.269
(<r²>)^1/2	16.919

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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