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	hartrees
Energy at 0K	-336.314557
Energy at 298.15K
HF Energy	-336.314557
Nuclear repulsion energy	131.016474

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	3184	3018	60.01	60.85	0.24	0.39
2	A₁	1129	1070	105.42	4.88	0.00	0.00
3	A₁	665	630	19.43	1.96	0.52	0.68
4	E	1457	1381	80.40	6.04	0.75	0.86
4	E	1457	1381	80.38	6.05	0.75	0.86
5	E	1210	1147	185.19	4.52	0.75	0.86
5	E	1210	1147	185.16	4.52	0.75	0.86
6	E	483	457	6.03	1.58	0.75	0.86
6	E	483	457	6.03	1.58	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.347
H2	0.000	0.000	1.432
F3	0.000	1.277	-0.130
F4	1.106	-0.639	-0.130
F5	-1.106	-0.639	-0.130

	C1	H2	F3	F4	F5
C1		1.0857	1.3633	1.3633	1.3633
H2	1.0857		2.0180	2.0180	2.0180
F3	1.3633	2.0180		2.2122	2.2122
F4	1.3633	2.0180	2.2122		2.2122
F5	1.3633	2.0180	2.2122	2.2122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H2	C1	F3	110.470	H2	C1	F4	110.470
H2	C1	F5	110.470	F3	C1	F4	108.454
F3	C1	F5	108.454	F4	C1	F5	108.454

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

using model chemistry: wB97X-D/3-21G*

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	0.674
2	H	0.222
3	F	-0.299
4	F	-0.299
5	F	-0.299

	x	y	z	Total
	0.000	0.000	1.759	1.759
CHELPG
AIM
ESP

<r²>	60.109
(<r²>)^1/2	7.753

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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