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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 NH2CH2CN (Aminoacetonitrile)
1A' CS
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 INChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N
M06-2X/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4485 |
0.7239 |
0.0000 |
|
-1.5627 |
-0.4244 |
0.0000 |
| C2 |
0.0000 |
0.8304 |
0.0000 |
|
-0.5529 |
0.6195 |
0.0000 |
| C3 |
0.7222 |
-0.4638 |
0.0000 |
|
0.8476 |
0.1348 |
0.0000 |
| N4 |
1.2410 |
-1.4966 |
0.0000 |
|
1.9224 |
-0.2903 |
0.0000 |
| H5 |
-1.7615 |
0.2077 |
0.8160 |
|
-1.4525 |
-1.0179 |
0.8160 |
| H6 |
-1.7615 |
0.2077 |
-0.8160 |
|
-1.4525 |
-1.0179 |
-0.8160 |
| H7 |
0.3213 |
1.3972 |
0.8779 |
|
-0.6906 |
1.2564 |
0.8779 |
| H8 |
0.3213 |
1.3972 |
-0.8779 |
|
-0.6906 |
1.2564 |
-0.8779 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4524 |
2.4743 |
3.4876 |
1.0150 |
1.0150 |
2.0872 |
2.0872 |
| C2 |
1.4524 |
|
1.4821 |
2.6372 |
2.0387 |
2.0387 |
1.0933 |
1.0933 |
| C3 |
2.4743 |
1.4821 |
|
1.1558 |
2.6991 |
2.6991 |
2.0964 |
2.0964 |
| N4 |
3.4876 |
2.6372 |
1.1558 |
| 3.5475 |
3.5475 |
3.1608 |
3.1608 |
| H5 |
1.0150 |
2.0387 |
2.6991 |
3.5475 |
| 1.6321 |
2.3993 |
2.9364 |
| H6 |
1.0150 |
2.0387 |
2.6991 |
3.5475 |
1.6321 |
| 2.9364 |
2.3993 |
| H7 |
2.0872 |
1.0933 |
2.0964 |
3.1608 |
2.3993 |
2.9364 |
| 1.7558 |
| H8 |
2.0872 |
1.0933 |
2.0964 |
3.1608 |
2.9364 |
2.3993 |
1.7558 |
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Maximum atom distance is 3.5475Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.956 |
|
C2 |
C3 |
N4 |
177.507 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
109.337 |
|
N1 |
C2 |
H8 |
109.337 |
|
C2 |
N1 |
H5 |
110.170 |
|
C2 |
N1 |
H6 |
110.170 |
|
C3 |
C2 |
H7 |
108.032 |
|
C3 |
C2 |
H8 |
108.032 |
|
H5 |
N1 |
H6 |
107.017 |
|
H7 |
C2 |
H8 |
106.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.