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	hartrees
Energy at 0K	-139.706155
Energy at 298.15K	-139.704139
HF Energy	-139.706155
Nuclear repulsion energy	36.450630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2189	2106	17.27
2	A₁	1159	1115	20.15
3	A₁	964	927	42.83
4	E	2339	2250	26.61
5	E	2339	2250	26.62
6	E	1113	1071	1.61
7	E	1113	1071	1.61
8	E	888	855	0.83
9	E	888	855	0.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.658
F2	0.000	0.000	0.776
H3	0.000	1.034	-1.011
H4	0.896	-0.517	-1.011
H5	-0.896	-0.517	-1.011

	C1	F2	H3	H4	H5
C1		1.4337	1.0931	1.0931	1.0931
F2	1.4337		2.0649	2.0649	2.0649
H3	1.0931	2.0649		1.7916	1.7916
H4	1.0931	2.0649	1.7916		1.7916
H5	1.0931	2.0649	1.7916	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	108.867	F2	C1	D4	108.867
F2	C1	D5	108.867	D3	C1	D4	110.069
D3	C1	D5	110.069	D4	C1	D5	110.069

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

using model chemistry: B3LYP/6-31G

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	-0.088
2	F	-0.355
3	H	0.148
4	H	0.148
5	H	0.148

	x	y	z	Total
	0.000	0.000	-2.228	2.228
CHELPG
AIM
ESP

<r²>	21.699
(<r²>)^1/2	4.658

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

using model chemistry: B3LYP/6-31G

States and conformations

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