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	hartrees
Energy at 0K	-338.380260
Energy at 298.15K
HF Energy	-338.380260
Nuclear repulsion energy	132.925504

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	3128	3014	35.66	68.71	0.19	0.32
2	A₁	1131	1089	110.49	3.81	0.01	0.02
3	A₁	694	669	13.87	2.21	0.38	0.55
4	E	1399	1348	49.74	3.56	0.75	0.86
4	E	1399	1348	49.73	3.56	0.75	0.86
5	E	1132	1091	320.91	2.21	0.75	0.86
5	E	1132	1091	320.93	2.21	0.75	0.86
6	E	503	485	2.25	1.36	0.75	0.86
6	E	503	485	2.25	1.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.339
H2	0.000	0.000	1.429
F3	0.000	1.258	-0.128
F4	1.090	-0.629	-0.128
F5	-1.090	-0.629	-0.128

	C1	H2	F3	F4	F5
C1		1.0900	1.3422	1.3422	1.3422
H2	1.0900		2.0022	2.0022	2.0022
F3	1.3422	2.0022		2.1792	2.1792
F4	1.3422	2.0022	2.1792		2.1792
F5	1.3422	2.0022	2.1792	2.1792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.386	H2	C1	F4	110.386
H2	C1	F5	110.386	F3	C1	F4	108.541
F3	C1	F5	108.541	F4	C1	F5	108.541

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

using model chemistry: B3LYPultrafine/TZVP

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	0.429
2	H	0.089
3	F	-0.173
4	F	-0.173
5	F	-0.173

	x	y	z	Total
	0.000	0.000	1.709	1.709
CHELPG
AIM
ESP

<r²>	59.225
(<r²>)^1/2	7.696

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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