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	hartrees
Energy at 0K	-338.206275
Energy at 298.15K
HF Energy	-338.206275
Nuclear repulsion energy	133.173498

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	3166	3166	26.52	71.91	0.17	0.29
2	A₁	1138	1138	92.39	6.14	0.02	0.05
3	A₁	691	691	12.90	1.95	0.21	0.35
4	E	1371	1371	43.08	1.75	0.75	0.86
4	E	1371	1371	43.09	1.75	0.75	0.86
5	E	1159	1159	297.79	1.99	0.75	0.86
5	E	1159	1159	297.75	1.99	0.75	0.86
6	E	498	498	2.14	0.76	0.75	0.86
6	E	498	498	2.13	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.340
H2	0.000	0.000	1.435
F3	0.000	1.255	-0.129
F4	1.087	-0.628	-0.129
F5	-1.087	-0.628	-0.129

	C1	H2	F3	F4	F5
C1		1.0954	1.3396	1.3396	1.3396
H2	1.0954		2.0052	2.0052	2.0052
F3	1.3396	2.0052		2.1737	2.1737
F4	1.3396	2.0052	2.1737		2.1737
F5	1.3396	2.0052	2.1737	2.1737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.472	H2	C1	F4	110.472
H2	C1	F5	110.472	F3	C1	F4	108.453
F3	C1	F5	108.453	F4	C1	F5	108.453

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

using model chemistry: mPW1PW91/daug-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	2.259
2	H	-0.270
3	F	-0.663
4	F	-0.663
5	F	-0.663

	x	y	z	Total
	0.000	0.000	1.621	1.621
CHELPG
AIM
ESP

<r²>	58.901
(<r²>)^1/2	7.675

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

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

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