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	hartrees
Energy at 0K	-338.150223
Energy at 298.15K
HF Energy	-338.150223
Nuclear repulsion energy	133.643154

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	3178	3014	55.49	62.31	0.22	0.36
2	A₁	1173	1112	105.17	3.85	0.01	0.02
3	A₁	707	670	13.81	1.55	0.44	0.61
4	E	1446	1371	92.17	3.82	0.75	0.86
4	E	1446	1371	92.16	3.82	0.75	0.86
5	E	1214	1152	236.35	3.21	0.75	0.86
5	E	1214	1152	236.34	3.21	0.75	0.86
6	E	506	479	2.93	1.10	0.75	0.86
6	E	506	479	2.93	1.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.336
H2	0.000	0.000	1.428
F3	0.000	1.251	-0.128
F4	1.084	-0.626	-0.128
F5	-1.084	-0.626	-0.128

	C1	H2	F3	F4	F5
C1		1.0911	1.3345	1.3345	1.3345
H2	1.0911		1.9960	1.9960	1.9960
F3	1.3345	1.9960		2.1671	2.1671
F4	1.3345	1.9960	2.1671		2.1671
F5	1.3345	1.9960	2.1671	2.1671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.352	H2	C1	F4	110.352
H2	C1	F5	110.352	F3	C1	F4	108.577
F3	C1	F5	108.577	F4	C1	F5	108.577

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

using model chemistry: mPW1PW91/6-31G*

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	0.633
2	H	0.148
3	F	-0.260
4	F	-0.260
5	F	-0.260

	x	y	z	Total
	0.000	0.000	1.442	1.442
CHELPG
AIM
ESP

<r²>	58.077
(<r²>)^1/2	7.621

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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