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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
MP2=FULL/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4462 |
0.7094 |
0.0000 |
|
1.5502 |
0.4380 |
0.0000 |
C2 |
0.0000 |
0.8266 |
0.0000 |
|
0.5521 |
-0.6152 |
0.0000 |
C3 |
0.7198 |
-0.4470 |
0.0000 |
|
-0.8342 |
-0.1481 |
0.0000 |
N4 |
1.2435 |
-1.4889 |
0.0000 |
|
-1.9199 |
0.2775 |
0.0000 |
H5 |
-1.7555 |
0.1936 |
0.8113 |
|
1.4357 |
1.0285 |
0.8113 |
H6 |
-1.7555 |
0.1936 |
-0.8113 |
|
1.4357 |
1.0285 |
-0.8113 |
H7 |
0.3057 |
1.3957 |
0.8733 |
|
0.7047 |
-1.2429 |
0.8733 |
H8 |
0.3057 |
1.3957 |
-0.8733 |
|
0.7047 |
-1.2429 |
-0.8733 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4510 |
2.4554 |
3.4738 |
1.0099 |
1.0099 |
2.0743 |
2.0743 |
C2 |
1.4510 |
|
1.4629 |
2.6283 |
2.0348 |
2.0348 |
1.0862 |
1.0862 |
C3 |
2.4554 |
1.4629 |
|
1.1661 |
2.6824 |
2.6824 |
2.0807 |
2.0807 |
N4 |
3.4738 |
2.6283 |
1.1661 |
| 3.5331 |
3.5331 |
3.1564 |
3.1564 |
H5 |
1.0099 |
2.0348 |
2.6824 |
3.5331 |
| 1.6226 |
2.3869 |
2.9208 |
H6 |
1.0099 |
2.0348 |
2.6824 |
3.5331 |
1.6226 |
| 2.9208 |
2.3869 |
H7 |
2.0743 |
1.0862 |
2.0807 |
3.1564 |
2.3869 |
2.9208 |
| 1.7465 |
H8 |
2.0743 |
1.0862 |
2.0807 |
3.1564 |
2.9208 |
2.3869 |
1.7465 |
|
Maximum atom distance is 3.5331Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
114.841 |
|
C2 |
C3 |
N4 |
177.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
108.834 |
|
N1 |
C2 |
H8 |
108.834 |
C2 |
N1 |
H5 |
110.270 |
|
C2 |
N1 |
H6 |
110.270 |
C3 |
C2 |
H7 |
108.519 |
|
C3 |
C2 |
H8 |
108.519 |
H5 |
N1 |
H6 |
106.899 |
|
H7 |
C2 |
H8 |
107.016 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.