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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 (acetonitrile anion)
2E C3V
1910171554
InChI=1S/C2H3N/c1-2-3/h1H3/q-1 INChIKey=WPBBMPWLVTVFOO-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.1758 |
|
-1.1758 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
0.2916 |
|
0.2916 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
0.0000 |
1.4197 |
|
1.4197 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.0158 |
-1.5443 |
|
-1.5443 |
0.9086 |
-0.4543 |
| H5 |
0.8797 |
-0.5079 |
-1.5443 |
|
-1.5443 |
-0.0609 |
1.0140 |
| H6 |
-0.8797 |
-0.5079 |
-1.5443 |
|
-1.5443 |
-0.8477 |
-0.5597 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
| C1 |
|
1.4674 |
2.5955 |
1.0806 |
1.0806 |
1.0806 |
| C2 |
1.4674 |
|
1.1282 |
2.0982 |
2.0982 |
2.0982 |
| N3 |
2.5955 |
1.1282 |
| 3.1333 |
3.1333 |
3.1333 |
| H4 |
1.0806 |
2.0982 |
3.1333 |
| 1.7594 |
1.7594 |
| H5 |
1.0806 |
2.0982 |
3.1333 |
1.7594 |
| 1.7594 |
| H6 |
1.0806 |
2.0982 |
3.1333 |
1.7594 |
1.7594 |
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Maximum atom distance is 3.1333Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
180.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H4 |
109.938 |
|
C2 |
C1 |
H5 |
109.938 |
|
C2 |
C1 |
H6 |
109.938 |
|
H4 |
C1 |
H5 |
109.001 |
|
H4 |
C1 |
H6 |
109.001 |
|
H5 |
C1 |
H6 |
109.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.