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	hartrees
Energy at 0K	-139.123937
Energy at 298.15K	-139.121905
HF Energy	-139.123937
Nuclear repulsion energy	37.401332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2114	2089	23.47
2	A₁	1135	1122	63.90
3	A₁	998	987	38.55
4	E	2257	2231	16.45
5	E	2257	2231	16.45
6	E	1023	1011	2.39
7	E	1022	1011	2.39
8	E	889	879	0.61
9	E	889	879	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.625
F2	0.000	0.000	0.747
H3	0.000	1.039	-0.992
H4	0.899	-0.519	-0.992
H5	-0.899	-0.519	-0.992

	C1	F2	H3	H4	H5
C1		1.3724	1.1017	1.1017	1.1017
F2	1.3724		2.0262	2.0262	2.0262
H3	1.1017	2.0262		1.7990	1.7990
H4	1.1017	2.0262	1.7990		1.7990
H5	1.1017	2.0262	1.7990	1.7990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.474	F2	C1	D4	109.474
F2	C1	D5	109.474	D3	C1	D4	109.469
D3	C1	D5	109.469	D4	C1	D5	109.468

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

using model chemistry: LSDA/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	-0.231
2	F	-0.231
3	H	0.154
4	H	0.154
5	H	0.154

	x	y	z	Total
	0.000	0.000	-1.887	1.887
CHELPG
AIM
ESP

<r²>	21.211
(<r²>)^1/2	4.606

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

using model chemistry: LSDA/TZVP

States and conformations

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