|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CH2CN (Aminoacetonitrile)
1A' CS
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 INChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N
QCISD/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4545 |
0.7289 |
0.0000 |
|
1.5704 |
0.4252 |
0.0000 |
C2 |
0.0000 |
0.8289 |
0.0000 |
|
0.5522 |
-0.6182 |
0.0000 |
C3 |
0.7201 |
-0.4679 |
0.0000 |
|
-0.8488 |
-0.1307 |
0.0000 |
N4 |
1.2512 |
-1.4969 |
0.0000 |
|
-1.9303 |
0.2830 |
0.0000 |
H5 |
-1.7699 |
0.2143 |
0.8138 |
|
1.4628 |
1.0192 |
0.8138 |
H6 |
-1.7699 |
0.2143 |
-0.8138 |
|
1.4628 |
1.0192 |
-0.8138 |
H7 |
0.3211 |
1.3908 |
0.8776 |
|
0.6870 |
-1.2512 |
0.8776 |
H8 |
0.3211 |
1.3908 |
-0.8776 |
|
0.6870 |
-1.2512 |
-0.8776 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4579 |
2.4822 |
3.5036 |
1.0132 |
1.0132 |
2.0883 |
2.0883 |
C2 |
1.4579 |
|
1.4833 |
2.6410 |
2.0427 |
2.0427 |
1.0904 |
1.0904 |
C3 |
2.4822 |
1.4833 |
|
1.1580 |
2.7070 |
2.7070 |
2.0939 |
2.0939 |
N4 |
3.5036 |
2.6410 |
1.1580 |
| 3.5662 |
3.5662 |
3.1582 |
3.1582 |
H5 |
1.0132 |
2.0427 |
2.7070 |
3.5662 |
| 1.6277 |
2.4001 |
2.9355 |
H6 |
1.0132 |
2.0427 |
2.7070 |
3.5662 |
1.6277 |
| 2.9355 |
2.4001 |
H7 |
2.0883 |
1.0904 |
2.0939 |
3.1582 |
2.4001 |
2.9355 |
| 1.7552 |
H8 |
2.0883 |
1.0904 |
2.0939 |
3.1582 |
2.9355 |
2.4001 |
1.7552 |
|
Maximum atom distance is 3.5662Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.110 |
|
C2 |
C3 |
N4 |
178.257 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
109.215 |
|
N1 |
C2 |
H8 |
109.215 |
C2 |
N1 |
H5 |
110.206 |
|
C2 |
N1 |
H6 |
110.206 |
C3 |
C2 |
H7 |
107.914 |
|
C3 |
C2 |
H8 |
107.914 |
H5 |
N1 |
H6 |
106.877 |
|
H7 |
C2 |
H8 |
107.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.