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	hartrees
Energy at 0K	-139.741759
Energy at 298.15K	-139.739749
HF Energy	-139.741759
Nuclear repulsion energy	37.163312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2157	2093	24.74
2	A₁	1158	1124	59.06
3	A₁	999	969	42.08
4	E	2299	2230	28.68
5	E	2299	2230	28.68
6	E	1058	1026	0.67
7	E	1058	1026	0.67
8	E	907	880	2.14
9	E	907	880	2.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.630
F2	0.000	0.000	0.754
H3	0.000	1.040	-1.000
H4	0.900	-0.520	-1.000
H5	-0.900	-0.520	-1.000

	C1	F2	H3	H4	H5
C1		1.3843	1.1035	1.1035	1.1035
F2	1.3843		2.0392	2.0392	2.0392
H3	1.1035	2.0392		1.8007	1.8007
H4	1.1035	2.0392	1.8007		1.8007
H5	1.1035	2.0392	1.8007	1.8007

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
F2	C1	D3	109.591	F2	C1	D4	109.591
F2	C1	D5	109.591	D3	C1	D4	109.351
D3	C1	D5	109.351	D4	C1	D5	109.351

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

using model chemistry: B3LYPultrafine/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	0.182
2	F	-0.253
3	H	0.024
4	H	0.024
5	H	0.024

	x	y	z	Total
	0.000	0.000	-1.715	1.715
CHELPG
AIM
ESP

<r²>	21.154
(<r²>)^1/2	4.599

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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