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	hartrees
Energy at 0K	-338.158771
Energy at 298.15K
HF Energy	-338.158771
Nuclear repulsion energy	134.321873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3107	3107	50.37	60.77	0.21	0.35
2	A₁	1173	1173	98.08	3.90	0.01	0.03
3	A₁	716	716	13.28	1.62	0.30	0.47
4	E	1432	1432	67.73	3.09	0.75	0.86
4	E	1432	1432	67.69	3.09	0.75	0.86
5	E	1209	1209	231.11	2.29	0.75	0.86
5	E	1209	1209	231.68	2.29	0.75	0.86
6	E	515	515	2.35	0.85	0.75	0.86
6	E	515	515	2.36	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.334
H2	0.000	0.000	1.429
F3	0.000	1.244	-0.127
F4	1.078	-0.622	-0.127
F5	-1.078	-0.622	-0.127

	C1	H2	F3	F4	F5
C1		1.0950	1.3272	1.3272	1.3272
H2	1.0950		1.9927	1.9927	1.9927
F3	1.3272	1.9927		2.1554	2.1554
F4	1.3272	1.9927	2.1554		2.1554
F5	1.3272	1.9927	2.1554	2.1554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.342	H2	C1	F4	110.342
H2	C1	F5	110.342	F3	C1	F4	108.587
F3	C1	F5	108.587	F4	C1	F5	108.587

All results from a given calculation for CHF₃ (Methane, trifluoro-)

using model chemistry: wB97X-D/6-31G(2df,p)

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	H	0.114
3	F	-0.096
4	F	-0.096
5	F	-0.096

	x	y	z	Total
	0.000	0.000	1.392	1.392
CHELPG
AIM
ESP

<r²>	57.600
(<r²>)^1/2	7.589

All results from a given calculation for CHF3 (Methane, trifluoro-)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CHF₃ (Methane, trifluoro-)