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	hartrees
Energy at 0K	-337.964213
Energy at 298.15K
HF Energy	-337.754740
Nuclear repulsion energy	133.046085

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	3187	3187	50.96	61.03	0.22	0.36
2	A₁	1161	1161	104.71	4.23	0.01	0.01
3	A₁	699	699	13.73	1.70	0.41	0.59
4	E	1445	1445	81.77	3.88	0.75	0.86
4	E	1445	1445	81.76	3.88	0.75	0.86
5	E	1202	1202	239.96	3.19	0.75	0.86
5	E	1202	1202	239.96	3.19	0.75	0.86
6	E	502	502	2.96	1.16	0.75	0.86
6	E	502	502	2.96	1.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.429
F3	0.000	1.257	-0.128
F4	1.088	-0.628	-0.128
F5	-1.088	-0.628	-0.128

	C1	H2	F3	F4	F5
C1		1.0892	1.3412	1.3412	1.3412
H2	1.0892		2.0013	2.0013	2.0013
F3	1.3412	2.0013		2.1768	2.1768
F4	1.3412	2.0013	2.1768		2.1768
F5	1.3412	2.0013	2.1768	2.1768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.436	H2	C1	F4	110.436
H2	C1	F5	110.436	F3	C1	F4	108.490
F3	C1	F5	108.490	F4	C1	F5	108.490

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

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.722
2	H	0.094
3	F	-0.272
4	F	-0.272
5	F	-0.272

	x	y	z	Total
	0.000	0.000	1.477	1.477
CHELPG
AIM
ESP

<r²>	58.588
(<r²>)^1/2	7.654

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

using model chemistry: B2PLYP/6-31G**

States and conformations

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