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	hartrees
Energy at 0K	-139.724801
Energy at 298.15K	-139.722966
HF Energy	-139.724801
Nuclear repulsion energy	37.098774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2965	2927	38.35
2	A₁	1454	1435	0.99
3	A₁	1011	998	108.10
4	E	3049	3009	37.45
4	E	3049	3009	37.46
5	E	1464	1445	4.38
5	E	1464	1445	4.38
6	E	1171	1156	0.77
6	E	1171	1156	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.639
F2	0.000	0.000	0.756
H3	0.000	1.037	-0.991
H4	0.898	-0.519	-0.991
H5	-0.898	-0.519	-0.991

	C1	F2	H3	H4	H5
C1		1.3949	1.0953	1.0953	1.0953
F2	1.3949		2.0315	2.0315	2.0315
H3	1.0953	2.0315		1.7966	1.7966
H4	1.0953	2.0315	1.7966		1.7966
H5	1.0953	2.0315	1.7966	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.299	F2	C1	D4	109.299
F2	C1	D5	109.299	D3	C1	D4	109.643
D3	C1	D5	109.643	D4	C1	D5	109.643

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.066
2	F	-0.389
3	H	0.108
4	H	0.108
5	H	0.108

	x	y	z	Total
	0.000	0.000	-1.819	1.819
CHELPG
AIM
ESP

<r²>	21.369
(<r²>)^1/2	4.623

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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