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	hartrees
Energy at 0K	-338.242517
Energy at 298.15K
HF Energy	-338.242517
Nuclear repulsion energy	133.761979

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	3120	2986	29.43	70.97	0.17	0.30
2	A₁	1147	1098	94.06	5.29	0.03	0.05
3	A₁	701	671	12.43	1.90	0.25	0.40
4	E	1386	1327	39.89	1.89	0.75	0.86
4	E	1386	1327	39.89	1.89	0.75	0.86
5	E	1154	1105	300.86	2.01	0.75	0.86
5	E	1154	1105	300.84	2.01	0.75	0.86
6	E	505	484	1.97	0.81	0.75	0.86
6	E	505	484	1.97	0.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.337
H2	0.000	0.000	1.428
F3	0.000	1.250	-0.128
F4	1.082	-0.625	-0.128
F5	-1.082	-0.625	-0.128

	C1	H2	F3	F4	F5
C1		1.0912	1.3334	1.3334	1.3334
H2	1.0912		1.9958	1.9958	1.9958
F3	1.3334	1.9958		2.1647	2.1647
F4	1.3334	1.9958	2.1647		2.1647
F5	1.3334	1.9958	2.1647	2.1647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.401	H2	C1	F4	110.401
H2	C1	F5	110.401	F3	C1	F4	108.526
F3	C1	F5	108.526	F4	C1	F5	108.526

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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	1.061
2	H	0.118
3	F	-0.393
4	F	-0.393
5	F	-0.393

	x	y	z	Total
	0.000	0.000	1.602	1.602
CHELPG
AIM
ESP

<r²>	58.483
(<r²>)^1/2	7.647

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

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

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