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	hartrees
Energy at 0K	-139.802537
Energy at 298.15K	-139.800535
HF Energy	-139.802537
Nuclear repulsion energy	37.187551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2169	2094	23.97
2	A₁	1149	1110	42.48
3	A₁	990	956	67.85
4	E	2313	2233	23.91
5	E	2313	2233	23.90
6	E	1080	1043	1.08
7	E	1080	1043	1.08
8	E	914	883	1.63
9	E	914	883	1.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.637
F2	0.000	0.000	0.755
H3	0.000	1.032	-0.991
H4	0.894	-0.516	-0.991
H5	-0.894	-0.516	-0.991

	C1	F2	H3	H4	H5
C1		1.3922	1.0911	1.0911	1.0911
F2	1.3922		2.0280	2.0280	2.0280
H3	1.0911	2.0280		1.7881	1.7881
H4	1.0911	2.0280	1.7881		1.7881
H5	1.0911	2.0280	1.7881	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	108.896	F2	C1	D4	108.896
F2	C1	D5	108.896	D3	C1	D4	110.040
D3	C1	D5	110.040	D4	C1	D5	110.040

All results from a given calculation for CD₃F (methylfluoride-d3)

using model chemistry: B3LYP/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	-0.070
2	F	-0.272
3	H	0.114
4	H	0.114
5	H	0.114

	x	y	z	Total
	0.000	0.000	-2.022	2.022
CHELPG
AIM
ESP

<r²>	21.302
(<r²>)^1/2	4.615

All results from a given calculation for CD3F (methylfluoride-d3)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CD₃F (methylfluoride-d3)