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	hartrees
Energy at 0K	-529.974304
Energy at 298.15K	-529.978203
HF Energy	-529.974304
Nuclear repulsion energy	431.248974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3115	0.12
2	A₁	3209	3095	3.81
3	A₁	1660	1600	0.00
4	A₁	1549	1494	204.49
5	A₁	1325	1278	94.42
6	A₁	1248	1204	24.25
7	A₁	1082	1043	12.08
8	A₁	835	805	12.80
9	A₁	698	673	25.65
10	A₁	482	465	0.14
11	A₁	303	292	1.50
12	A₂	891	859	0.00
13	A₂	576	555	0.00
14	A₂	253	244	0.00
15	B₁	968	934	1.06
16	B₁	781	753	69.09
17	B₁	695	670	10.32
18	B₁	548	529	0.07
19	B₁	302	291	0.00
20	B₁	153	148	0.27
21	B₂	3225	3109	0.74
22	B₂	1655	1596	82.68
23	B₂	1514	1460	87.85
24	B₂	1350	1302	0.28
25	B₂	1268	1223	44.50
26	B₂	1179	1137	3.37
27	B₂	1031	994	147.79
28	B₂	578	558	3.41
29	B₂	504	486	2.02
30	B₂	274	264	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.726
C2	1.203	0.016
C3	-1.203	0.016
C4	1.216	-1.377
C5	-1.216	-1.377
C6	0.000	-2.067
F7	0.000	2.065
F8	2.354	0.707
F9	-2.354	0.707
H10	2.169	-1.894
H11	-2.169	-1.894
H12	0.000	-3.152

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3973	1.3973	2.4287	2.4287	2.7928	1.3391	2.3545	2.3545	3.4012	3.4012	3.8779
C2	1.3973		2.4068	1.3923	2.7914	2.4054	2.3764	1.3428	3.6244	2.1400	3.8757	3.3887
C3	1.3973	2.4068		2.7914	1.3923	2.4054	2.3764	3.6244	1.3428	3.8757	2.1400	3.3887
C4	2.4287	1.3923	2.7914		2.4320	1.3984	3.6499	2.3746	4.1340	1.0846	3.4246	2.1521
C5	2.4287	2.7914	1.3923	2.4320		1.3984	3.6499	4.1340	2.3746	3.4246	1.0846	2.1521
C6	2.7928	2.4054	2.4054	1.3984	1.3984		4.1319	3.6388	3.6388	2.1762	2.1762	1.0851
F7	1.3391	2.3764	2.3764	3.6499	3.6499	4.1319		2.7177	2.7177	4.5141	4.5141	5.2170
F8	2.3545	1.3428	3.6244	2.3746	4.1340	3.6388	2.7177		4.7088	2.6078	5.2182	4.5210
F9	2.3545	3.6244	1.3428	4.1340	2.3746	3.6388	2.7177	4.7088		5.2182	2.6078	4.5210
H10	3.4012	2.1400	3.8757	1.0846	3.4246	2.1762	4.5141	2.6078	5.2182		4.3385	2.5078
H11	3.4012	3.8757	2.1400	3.4246	1.0846	2.1762	4.5141	5.2182	2.6078	4.3385		2.5078
H12	3.8779	3.3887	3.3887	2.1521	2.1521	1.0851	5.2170	4.5210	4.5210	2.5078	2.5078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.062	C1	C2	F8	118.454
C1	C3	C5	121.062	C1	C3	F9	118.454
C2	C1	C3	118.914	C2	C1	F7	120.543
C2	C4	C6	119.072	C2	C4	H10	119.008
C3	C1	F7	120.543	C3	C5	C6	119.072
C3	C5	H11	119.008	C4	C2	F8	120.484
C4	C6	C5	120.818	C4	C6	H12	119.591
C5	C3	F9	120.484	C5	C6	H12	119.591
C6	C4	H10	121.920	C6	C5	H11	121.920

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

using model chemistry: B3LYP/6-31+G**

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	0.226
2	C	0.258
3	C	0.258
4	C	-0.016
5	C	-0.016
6	C	-0.135
7	F	-0.338
8	F	-0.341
9	F	-0.341
10	H	0.151
11	H	0.151
12	H	0.143

<r²>	291.248
(<r²>)^1/2	17.066

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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