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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CD3F (methylfluoride-d3)
1A1 C3V
1910171554
InChI=1S/CH3F/c1-2/h1H3/i1D3 INChIKey=NBVXSUQYWXRMNV-FIBGUPNXSA-N
CCD/aug-cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.6425 |
|
0.0000 |
-0.6425 |
0.0000 |
F2 |
0.0000 |
0.0000 |
0.7590 |
|
0.0000 |
0.7590 |
0.0000 |
H3 |
0.0000 |
1.0440 |
-0.9918 |
|
1.0440 |
-0.9918 |
0.0000 |
H4 |
0.9042 |
-0.5220 |
-0.9918 |
|
-0.5220 |
-0.9918 |
0.9042 |
H5 |
-0.9042 |
-0.5220 |
-0.9918 |
|
-0.5220 |
-0.9918 |
-0.9042 |
Atom - Atom Distances (Å)
|
C1 |
F2 |
H3 |
H4 |
H5 |
C1 |
|
1.4015 |
1.1009 |
1.1009 |
1.1009 |
F2 |
1.4015 |
| 2.0385 |
2.0385 |
2.0385 |
H3 |
1.1009 |
2.0385 |
| 1.8083 |
1.8083 |
H4 |
1.1009 |
2.0385 |
1.8083 |
| 1.8083 |
H5 |
1.1009 |
2.0385 |
1.8083 |
1.8083 |
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Maximum atom distance is 2.0385Å
between atoms F2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
C1 |
D3 |
108.499 |
|
F2 |
C1 |
D4 |
108.499 |
F2 |
C1 |
D5 |
108.499 |
|
D3 |
C1 |
D4 |
110.426 |
D3 |
C1 |
D5 |
110.426 |
|
D4 |
C1 |
D5 |
110.426 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.