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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 CH3CN (Acetonitrile)
1A1 C3V
1910171554
InChI=1S/C2H3N/c1-2-3/h1H3 INChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N
BLYP/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-1.1821 |
|
-1.1821 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
0.2802 |
|
0.2802 |
0.0000 |
0.0000 |
N3 |
0.0000 |
0.0000 |
1.4431 |
|
1.4431 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.0293 |
-1.5634 |
|
-1.5634 |
1.0093 |
-0.2019 |
H5 |
0.8914 |
-0.5146 |
-1.5634 |
|
-1.5634 |
-0.3298 |
0.9750 |
H6 |
-0.8914 |
-0.5146 |
-1.5634 |
|
-1.5634 |
-0.6795 |
-0.7731 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
C1 |
|
1.4623 |
2.6252 |
1.0976 |
1.0976 |
1.0976 |
C2 |
1.4623 |
|
1.1629 |
2.1114 |
2.1114 |
2.1114 |
N3 |
2.6252 |
1.1629 |
| 3.1778 |
3.1778 |
3.1778 |
H4 |
1.0976 |
2.1114 |
3.1778 |
| 1.7828 |
1.7828 |
H5 |
1.0976 |
2.1114 |
3.1778 |
1.7828 |
| 1.7828 |
H6 |
1.0976 |
2.1114 |
3.1778 |
1.7828 |
1.7828 |
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Maximum atom distance is 3.1778Å
between atoms N3 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
180.000 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
110.323 |
|
C2 |
C1 |
H5 |
110.323 |
C2 |
C1 |
H6 |
110.323 |
|
H4 |
C1 |
H5 |
108.606 |
H4 |
C1 |
H6 |
108.606 |
|
H5 |
C1 |
H6 |
108.606 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.