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	hartrees
Energy at 0K	-139.583226
Energy at 298.15K	-139.581183
HF Energy	-139.583226
Nuclear repulsion energy	36.983997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2104	2091	26.21
2	A₁	1126	1120	59.95
3	A₁	977	971	34.28
4	E	2244	2231	28.11
5	E	2244	2231	28.11
6	E	1021	1015	0.74
7	E	1021	1015	0.74
8	E	881	876	1.38
9	E	881	876	1.38

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.631
F2	0.000	0.000	0.757
H3	0.000	1.046	-1.009
H4	0.906	-0.523	-1.009
H5	-0.906	-0.523	-1.009

	C1	F2	H3	H4	H5
C1		1.3884	1.1121	1.1121	1.1121
F2	1.3884		2.0527	2.0527	2.0527
H3	1.1121	2.0527		1.8116	1.8116
H4	1.1121	2.0527	1.8116		1.8116
H5	1.1121	2.0527	1.8116	1.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.863	F2	C1	D4	109.863
F2	C1	D5	109.863	D3	C1	D4	109.076
D3	C1	D5	109.076	D4	C1	D5	109.076

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	0.122
2	F	-0.223
3	H	0.034
4	H	0.034
5	H	0.034

	x	y	z	Total
	0.000	0.000	-1.585	1.585
CHELPG
AIM
ESP

<r²>	21.318
(<r²>)^1/2	4.617

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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