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	hartrees
Energy at 0K	-338.225957
Energy at 298.15K
HF Energy	-338.225957
Nuclear repulsion energy	132.921804

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	3144	3020	55.87	62.24	0.23	0.37
2	A₁	1150	1104	102.35	4.03	0.01	0.01
3	A₁	694	667	12.69	1.68	0.44	0.61
4	E	1432	1375	82.05	4.27	0.75	0.86
4	E	1432	1375	82.05	4.27	0.75	0.86
5	E	1183	1136	238.82	3.16	0.75	0.86
5	E	1183	1136	238.83	3.16	0.75	0.86
6	E	497	477	2.56	1.16	0.75	0.86
6	E	497	477	2.56	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.339
H2	0.000	0.000	1.431
F3	0.000	1.258	-0.128
F4	1.090	-0.629	-0.128
F5	-1.090	-0.629	-0.128

	C1	H2	F3	F4	F5
C1		1.0928	1.3420	1.3420	1.3420
H2	1.0928		2.0039	2.0039	2.0039
F3	1.3420	2.0039		2.1793	2.1793
F4	1.3420	2.0039	2.1793		2.1793
F5	1.3420	2.0039	2.1793	2.1793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.355	H2	C1	F4	110.355
H2	C1	F5	110.355	F3	C1	F4	108.573
F3	C1	F5	108.573	F4	C1	F5	108.573

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

using model chemistry: B3LYP/6-31G*

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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	x	y	z	Total
	0.000	0.000	1.424	1.424
CHELPG	0.000	-0.002	1.478	1.478
AIM	0.000	0.000	-1.325	1.325
ESP	-0.001	0.001	1.465	1.465

Number	Element	Mulliken
1	C	0.630
2	H	0.128
3	F	-0.252
4	F	-0.252
5	F	-0.252

<r²>	58.615
(<r²>)^1/2	7.656

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

using model chemistry: B3LYP/6-31G*

States and conformations

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