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	hartrees
Energy at 0K	-338.278844
Energy at 298.15K
HF Energy	-338.278844
Nuclear repulsion energy	133.896379

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	3135	2997	36.96	67.21	0.18	0.31
2	A₁	1159	1108	104.31	2.97	0.01	0.02
3	A₁	710	679	13.61	1.89	0.36	0.53
4	E	1409	1347	52.79	2.37	0.75	0.86
4	E	1409	1347	52.81	2.38	0.75	0.86
5	E	1178	1126	290.83	2.08	0.75	0.86
5	E	1178	1126	291.20	2.08	0.75	0.86
6	E	513	490	2.26	1.00	0.75	0.86
6	E	513	490	2.26	1.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
H2	0.000	0.000	1.427
F3	0.000	1.249	-0.128
F4	1.081	-0.624	-0.128
F5	-1.081	-0.624	-0.128

	C1	H2	F3	F4	F5
C1		1.0901	1.3321	1.3321	1.3321
H2	1.0901		1.9937	1.9937	1.9937
F3	1.3321	1.9937		2.1626	2.1626
F4	1.3321	1.9937	2.1626		2.1626
F5	1.3321	1.9937	2.1626	2.1626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.398	H2	C1	F4	110.398
H2	C1	F5	110.398	F3	C1	F4	108.529
F3	C1	F5	108.529	F4	C1	F5	108.529

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

using model chemistry: wB97X-D/cc-pVTZ

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	0.471
2	H	0.010
3	F	-0.161
4	F	-0.161
5	F	-0.161

	x	y	z	Total
	0.000	0.000	1.552	1.552
CHELPG
AIM
ESP

<r²>	58.184
(<r²>)^1/2	7.628

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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