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	hartrees
Energy at 0K	-338.169903
Energy at 298.15K
HF Energy	-338.169903
Nuclear repulsion energy	134.374832

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	3119	2978	49.42	59.68	0.21	0.35
2	A₁	1173	1120	95.64	3.93	0.01	0.03
3	A₁	715	683	13.13	1.60	0.31	0.48
4	E	1427	1363	68.87	3.02	0.75	0.86
4	E	1427	1363	68.87	3.01	0.75	0.86
5	E	1211	1156	226.33	2.31	0.75	0.86
5	E	1211	1156	226.35	2.31	0.75	0.86
6	E	514	491	2.33	0.84	0.75	0.86
6	E	514	491	2.33	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.334
H2	0.000	0.000	1.428
F3	0.000	1.244	-0.127
F4	1.077	-0.622	-0.127
F5	-1.077	-0.622	-0.127

	C1	H2	F3	F4	F5
C1		1.0944	1.3267	1.3267	1.3267
H2	1.0944		1.9918	1.9918	1.9918
F3	1.3267	1.9918		2.1546	2.1546
F4	1.3267	1.9918	2.1546		2.1546
F5	1.3267	1.9918	2.1546	2.1546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.341	H2	C1	F4	110.341
H2	C1	F5	110.341	F3	C1	F4	108.588
F3	C1	F5	108.588	F4	C1	F5	108.588

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

using model chemistry: mPW1PW91/6-31G(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	0.169
2	H	0.113
3	F	-0.094
4	F	-0.094
5	F	-0.094

	x	y	z	Total
	0.000	0.000	1.365	1.365
CHELPG
AIM
ESP

<r²>	57.549
(<r²>)^1/2	7.586

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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