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	hartrees
Energy at 0K	-529.469099
Energy at 298.15K	-529.473047
HF Energy	-529.469099
Nuclear repulsion energy	433.020104

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3109	0.00
2	A₁	3235	3089	3.27
3	A₁	1690	1613	0.07
4	A₁	1577	1505	230.87
5	A₁	1346	1285	75.79
6	A₁	1273	1216	28.60
7	A₁	1089	1040	11.45
8	A₁	840	802	12.89
9	A₁	710	678	23.45
10	A₁	485	463	0.14
11	A₁	304	291	1.51
12	A₂	895	854	0.00
13	A₂	583	557	0.00
14	A₂	255	244	0.00
15	B₁	973	929	1.06
16	B₁	783	748	74.28
17	B₁	700	668	10.80
18	B₁	552	527	0.10
19	B₁	306	292	0.02
20	B₁	155	148	0.24
21	B₂	3250	3103	0.33
22	B₂	1685	1609	90.87
23	B₂	1531	1462	97.47
24	B₂	1383	1320	0.33
25	B₂	1279	1221	42.40
26	B₂	1180	1127	3.77
27	B₂	1051	1003	139.57
28	B₂	582	556	2.77
29	B₂	507	484	1.83
30	B₂	273	261	0.04

Atom	y (Å)	z (Å)
C1	0.000	0.724
C2	1.199	0.016
C3	-1.199	0.016
C4	1.212	-1.372
C5	-1.212	-1.372
C6	0.000	-2.060
F7	0.000	2.056
F8	2.344	0.705
F9	-2.344	0.705
H10	2.166	-1.889
H11	-2.166	-1.889
H12	0.000	-3.145

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3928	1.3928	2.4214	2.4214	2.7840	1.3321	2.3437	2.3437	3.3940	3.3940	3.8692
C2	1.3928		2.3990	1.3880	2.7828	2.3976	2.3665	1.3357	3.6095	2.1361	3.8673	3.3812
C3	1.3928	2.3990		2.7828	1.3880	2.3976	2.3665	3.6095	1.3357	3.8673	2.1361	3.3812
C4	2.4214	1.3880	2.7828		2.4250	1.3941	3.6361	2.3653	4.1184	1.0848	3.4179	2.1482
C5	2.4214	2.7828	1.3880	2.4250		1.3941	3.6361	4.1184	2.3653	3.4179	1.0848	2.1482
C6	2.7840	2.3976	2.3976	1.3941	1.3941		4.1161	3.6249	3.6249	2.1729	2.1729	1.0852
F7	1.3321	2.3665	2.3665	3.6361	3.6361	4.1161		2.7050	2.7050	4.5005	4.5005	5.2013
F8	2.3437	1.3357	3.6095	2.3653	4.1184	3.6249	2.7050		4.6873	2.6003	5.2027	4.5077
F9	2.3437	3.6095	1.3357	4.1184	2.3653	3.6249	2.7050	4.6873		5.2027	2.6003	4.5077
H10	3.3940	2.1361	3.8673	1.0848	3.4179	2.1729	4.5005	2.6003	5.2027		4.3323	2.5041
H11	3.3940	3.8673	2.1361	3.4179	1.0848	2.1729	4.5005	5.2027	2.6003	4.3323		2.5041
H12	3.8692	3.3812	3.3812	2.1482	2.1482	1.0852	5.2013	4.5077	4.5077	2.5041	2.5041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.086	C1	C2	F8	118.382
C1	C3	C5	121.086	C1	C3	F9	118.382
C2	C1	C3	118.899	C2	C1	F7	120.550
C2	C4	C6	119.038	C2	C4	H10	118.996
C3	C1	F7	120.550	C3	C5	C6	119.038
C3	C5	H11	118.996	C4	C2	F8	120.531
C4	C6	C5	120.853	C4	C6	H12	119.574
C5	C3	F9	120.531	C5	C6	H12	119.574
C6	C4	H10	121.967	C6	C5	H11	121.967

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

using model chemistry: HSEh1PBE/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	0.201
2	C	0.188
3	C	0.188
4	C	0.031
5	C	0.031
6	C	-0.194
7	F	-0.326
8	F	-0.328
9	F	-0.328
10	H	0.181
11	H	0.181
12	H	0.174

<r²>	288.823
(<r²>)^1/2	16.995

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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