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	hartrees
Energy at 0K	-338.204674
Energy at 298.15K
HF Energy	-338.204674
Nuclear repulsion energy	133.105054

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	3171	3038	25.88	70.79	0.17	0.29
2	A₁	1136	1088	93.86	5.62	0.03	0.05
3	A₁	689	660	13.32	1.90	0.24	0.39
4	E	1368	1311	43.44	1.72	0.75	0.86
4	E	1368	1311	43.45	1.72	0.75	0.86
5	E	1158	1109	295.28	2.26	0.75	0.86
5	E	1158	1109	295.25	2.26	0.75	0.86
6	E	496	476	2.25	0.83	0.75	0.86
6	E	496	476	2.24	0.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.341
H2	0.000	0.000	1.437
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		1.0957	1.3405	1.3405	1.3405
H2	1.0957		2.0068	2.0068	2.0068
F3	1.3405	2.0068		2.1745	2.1745
F4	1.3405	2.0068	2.1745		2.1745
F5	1.3405	2.0068	2.1745	2.1745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.521	H2	C1	F4	110.521
H2	C1	F5	110.521	F3	C1	F4	108.401
F3	C1	F5	108.401	F4	C1	F5	108.401

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

using model chemistry: mPW1PW91/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	1.396
2	H	-0.277
3	F	-0.373
4	F	-0.373
5	F	-0.373

	x	y	z	Total
	0.000	0.000	1.640	1.640
CHELPG
AIM
ESP

<r²>	58.957
(<r²>)^1/2	7.678

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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