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	hartrees
Energy at 0K	-529.570418
Energy at 298.15K	-529.574373
HF Energy	-529.570418
Nuclear repulsion energy	434.171729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3109	1.13
2	A₁	3218	3088	4.27
3	A₁	1688	1620	0.30
4	A₁	1576	1512	222.96
5	A₁	1347	1293	73.44
6	A₁	1272	1220	29.33
7	A₁	1090	1046	11.88
8	A₁	840	807	13.67
9	A₁	710	682	23.92
10	A₁	486	467	0.10
11	A₁	306	293	1.47
12	A₂	884	849	0.00
13	A₂	590	567	0.00
14	A₂	257	246	0.00
15	B₁	951	913	0.83
16	B₁	776	745	79.94
17	B₁	693	665	6.43
18	B₁	551	529	0.15
19	B₁	311	298	0.05
20	B₁	154	148	0.17
21	B₂	3233	3102	2.49
22	B₂	1686	1618	80.17
23	B₂	1533	1471	91.98
24	B₂	1373	1318	0.31
25	B₂	1280	1229	41.18
26	B₂	1183	1135	3.13
27	B₂	1052	1010	139.20
28	B₂	585	561	2.65
29	B₂	509	489	1.63
30	B₂	274	263	0.06

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	1.197	0.017
C3	-1.197	0.017
C4	1.208	-1.368
C5	-1.208	-1.368
C6	0.000	-2.055
F7	0.000	2.050
F8	2.337	0.704
F9	-2.337	0.704
H10	2.161	-1.884
H11	-2.161	-1.884
H12	0.000	-3.139

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3889	1.3889	2.4136	2.4136	2.7769	1.3283	2.3371	2.3371	3.3851	3.3851	3.8612
C2	1.3889		2.3932	1.3844	2.7747	2.3925	2.3594	1.3315	3.5999	2.1311	3.8583	3.3753
C3	1.3889	2.3932		2.7747	1.3844	2.3925	2.3594	3.5999	1.3315	3.8583	2.1311	3.3753
C4	2.4136	1.3844	2.7747		2.4161	1.3899	3.6250	2.3592	4.1059	1.0839	3.4086	2.1443
C5	2.4136	2.7747	1.3844	2.4161		1.3899	3.6250	4.1059	2.3592	3.4086	1.0839	2.1443
C6	2.7769	2.3925	2.3925	1.3899	1.3899		4.1052	3.6157	3.6157	2.1681	2.1681	1.0843
F7	1.3283	2.3594	2.3594	3.6250	3.6250	4.1052		2.6971	2.6971	4.4883	4.4883	5.1895
F8	2.3371	1.3315	3.5999	2.3592	4.1059	3.6157	2.6971		4.6741	2.5933	5.1894	4.4980
F9	2.3371	3.5999	1.3315	4.1059	2.3592	3.6157	2.6971	4.6741		5.1894	2.5933	4.4980
H10	3.3851	2.1311	3.8583	1.0839	3.4086	2.1681	4.4883	2.5933	5.1894		4.3227	2.4997
H11	3.3851	3.8583	2.1311	3.4086	1.0839	2.1681	4.4883	5.1894	2.5933	4.3227		2.4997
H12	3.8612	3.3753	3.3753	2.1443	2.1443	1.0843	5.1895	4.4980	4.4980	2.4997	2.4997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.984	C1	C2	F8	118.421
C1	C3	C5	120.984	C1	C3	F9	118.421
C2	C1	C3	118.979	C2	C1	F7	120.511
C2	C4	C6	119.166	C2	C4	H10	118.891
C3	C1	F7	120.511	C3	C5	C6	119.166
C3	C5	H11	118.891	C4	C2	F8	120.595
C4	C6	C5	120.722	C4	C6	H12	119.639
C5	C3	F9	120.595	C5	C6	H12	119.639
C6	C4	H10	121.943	C6	C5	H11	121.943

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

using model chemistry: HSEh1PBE/6-311G*

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	0.174
2	C	0.255
3	C	0.255
4	C	-0.282
5	C	-0.282
6	C	-0.201
7	F	-0.195
8	F	-0.210
9	F	-0.210
10	H	0.236
11	H	0.236
12	H	0.225

<r²>	287.029
(<r²>)^1/2	16.942

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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