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	hartrees
Energy at 0K	-336.914220
Energy at 298.15K
HF Energy	-336.914220
Nuclear repulsion energy	136.068646

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	3316	3316	36.19	63.79	0.16	0.27
2	A₁	1256	1256	129.25	4.77	0.02	0.05
3	A₁	770	770	18.48	1.42	0.21	0.35
4	E	1544	1544	70.31	1.27	0.75	0.86
4	E	1544	1544	70.31	1.27	0.75	0.86
5	E	1301	1301	309.60	2.28	0.75	0.86
5	E	1301	1301	309.60	2.28	0.75	0.86
6	E	559	559	3.90	0.55	0.75	0.86
6	E	559	559	3.90	0.55	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.333
H2	0.000	0.000	1.409
F3	0.000	1.228	-0.126
F4	1.063	-0.614	-0.126
F5	-1.063	-0.614	-0.126

	C1	H2	F3	F4	F5
C1		1.0767	1.3109	1.3109	1.3109
H2	1.0767		1.9661	1.9661	1.9661
F3	1.3109	1.9661		2.1270	2.1270
F4	1.3109	1.9661	2.1270		2.1270
F5	1.3109	1.9661	2.1270	2.1270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.485	H2	C1	F4	110.485
H2	C1	F5	110.485	F3	C1	F4	108.438
F3	C1	F5	108.438	F4	C1	F5	108.438

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

using model chemistry: HF/aug-cc-pCVTZ

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	0.710
2	H	0.360
3	F	-0.357
4	F	-0.357
5	F	-0.357

	x	y	z	Total
	0.000	0.000	1.749	1.749
CHELPG
AIM
ESP

<r²>	56.854
(<r²>)^1/2	7.540

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

using model chemistry: HF/aug-cc-pCVTZ

States and conformations

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