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	hartrees
Energy at 0K	-338.189452
Energy at 298.15K
HF Energy	-338.189452
Nuclear repulsion energy	133.019133

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	3160	3025	25.50	69.16	0.17	0.28
2	A₁	1134	1086	96.62	5.71	0.02	0.05
3	A₁	689	659	13.56	1.92	0.24	0.38
4	E	1370	1312	43.23	1.69	0.75	0.86
4	E	1370	1312	43.21	1.69	0.75	0.86
5	E	1153	1104	301.76	2.25	0.75	0.86
5	E	1153	1103	302.19	2.25	0.75	0.86
6	E	497	475	2.24	0.82	0.75	0.86
6	E	497	475	2.23	0.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.342
H2	0.000	0.000	1.438
F3	0.000	1.256	-0.129
F4	1.088	-0.628	-0.129
F5	-1.088	-0.628	-0.129

	C1	H2	F3	F4	F5
C1		1.0964	1.3415	1.3415	1.3415
H2	1.0964		2.0086	2.0086	2.0086
F3	1.3415	2.0086		2.1756	2.1756
F4	1.3415	2.0086	2.1756		2.1756
F5	1.3415	2.0086	2.1756	2.1756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.555	H2	C1	F4	110.555
H2	C1	F5	110.555	F3	C1	F4	108.366
F3	C1	F5	108.366	F4	C1	F5	108.366

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	1.330
2	H	-0.261
3	F	-0.356
4	F	-0.356
5	F	-0.356

	x	y	z	Total
	0.000	0.000	1.669	1.669
CHELPG
AIM
ESP

<r²>	59.002
(<r²>)^1/2	7.681

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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