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	hartrees
Energy at 0K	-529.834905
Energy at 298.15K	-529.838752
HF Energy	-529.834905
Nuclear repulsion energy	431.527632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3117	0.71
2	A₁	3135	3095	4.84
3	A₁	1607	1587	0.00
4	A₁	1505	1485	190.76
5	A₁	1293	1276	112.04
6	A₁	1220	1204	23.58
7	A₁	1063	1050	10.85
8	A₁	826	815	11.02
9	A₁	686	677	23.97
10	A₁	476	470	0.10
11	A₁	305	301	1.10
12	A₂	866	854	0.00
13	A₂	568	560	0.00
14	A₂	246	242	0.00
15	B₁	952	939	1.12
16	B₁	765	755	45.68
17	B₁	695	686	22.39
18	B₁	543	536	0.08
19	B₁	296	292	0.06
20	B₁	147	145	0.19
21	B₂	3152	3111	2.64
22	B₂	1602	1581	75.37
23	B₂	1476	1456	84.32
24	B₂	1334	1317	0.59
25	B₂	1241	1225	43.76
26	B₂	1159	1143	3.21
27	B₂	1009	995	150.79
28	B₂	573	566	3.17
29	B₂	499	493	2.56
30	B₂	281	277	0.02

Atom	y (Å)	z (Å)
C1	0.000	0.727
C2	1.201	0.015
C3	-1.201	0.015
C4	1.214	-1.375
C5	-1.214	-1.375
C6	0.000	-2.062
F7	0.000	2.066
F8	2.355	0.704
F9	-2.355	0.704
H10	2.166	-1.894
H11	-2.166	-1.894
H12	0.000	-3.147

	C1	C2	C3	C4	C5	C6	F7	F8	F9	H10	H11	H12
C1		1.3964	1.3964	2.4274	2.4274	2.7891	1.3386	2.3556	2.3556	3.4002	3.4002	3.8741
C2	1.3964		2.4017	1.3894	2.7860	2.3986	2.3770	1.3448	3.6226	2.1384	3.8702	3.3817
C3	1.3964	2.4017		2.7860	1.3894	2.3986	2.3770	3.6226	1.3448	3.8702	2.1384	3.3817
C4	2.4274	1.3894	2.7860		2.4281	1.3950	3.6485	2.3715	4.1307	1.0844	3.4199	2.1480
C5	2.4274	2.7860	1.3894	2.4281		1.3950	3.6485	4.1307	2.3715	3.4199	1.0844	2.1480
C6	2.7891	2.3986	2.3986	1.3950	1.3950		4.1277	3.6329	3.6329	2.1728	2.1728	1.0850
F7	1.3386	2.3770	2.3770	3.6485	3.6485	4.1277		2.7209	2.7209	4.5133	4.5133	5.2127
F8	2.3556	1.3448	3.6226	2.3715	4.1307	3.6329	2.7209		4.7110	2.6044	5.2148	4.5141
F9	2.3556	3.6226	1.3448	4.1307	2.3715	3.6329	2.7209	4.7110		5.2148	2.6044	4.5141
H10	3.4002	2.1384	3.8702	1.0844	3.4199	2.1728	4.5133	2.6044	5.2148		4.3326	2.5027
H11	3.4002	3.8702	2.1384	3.4199	1.0844	2.1728	4.5133	5.2148	2.6044	4.3326		2.5027
H12	3.8741	3.3817	3.3817	2.1480	2.1480	1.0850	5.2127	4.5141	4.5141	2.5027	2.5027

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.027	C1	C2	F8	118.590
C1	C3	C5	121.027	C1	C3	F9	118.590
C2	C1	C3	118.811	C2	C1	F7	120.595
C2	C4	C6	119.098	C2	C4	H10	119.065
C3	C1	F7	120.595	C3	C5	C6	119.098
C3	C5	H11	119.065	C4	C2	F8	120.383
C4	C6	C5	120.939	C4	C6	H12	119.530
C5	C3	F9	120.383	C5	C6	H12	119.530
C6	C4	H10	121.837	C6	C5	H11	121.837

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.084
2	C	0.719
3	C	0.719
4	C	-0.238
5	C	-0.238
6	C	0.410
7	F	-0.523
8	F	-0.552
9	F	-0.552
10	H	0.118
11	H	0.118
12	H	0.102

<r²>	290.606
(<r²>)^1/2	17.047

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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