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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 CH2CHNH (vinylazine)
2A" CS cis
1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N
wB97X-D/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4183 |
0.0000 |
|
0.0567 |
-0.4144 |
0.0000 |
C2 |
1.1533 |
-0.3704 |
0.0000 |
|
-1.1929 |
0.2106 |
0.0000 |
N3 |
-1.1904 |
-0.1426 |
0.0000 |
|
1.1600 |
0.3027 |
0.0000 |
H4 |
0.1232 |
1.5068 |
0.0000 |
|
0.0823 |
-1.5096 |
0.0000 |
H5 |
2.1413 |
0.0774 |
0.0000 |
|
-2.1111 |
-0.3670 |
0.0000 |
H6 |
1.0616 |
-1.4519 |
0.0000 |
|
-1.2487 |
1.2945 |
0.0000 |
H7 |
-1.9134 |
0.5786 |
0.0000 |
|
1.9742 |
-0.3137 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3972 |
1.3159 |
1.0955 |
2.1683 |
2.1505 |
1.9201 |
C2 |
1.3972 |
| 2.3547 |
2.1413 |
1.0847 |
1.0854 |
3.2102 |
N3 |
1.3159 |
2.3547 |
| 2.1086 |
3.3389 |
2.6049 |
1.0213 |
H4 |
1.0955 |
2.1413 |
2.1086 |
| 2.4731 |
3.1040 |
2.2382 |
H5 |
2.1683 |
1.0847 |
3.3389 |
2.4731 |
| 1.8720 |
4.0856 |
H6 |
2.1505 |
1.0854 |
2.6049 |
3.1040 |
1.8720 |
| 3.6019 |
H7 |
1.9201 |
3.2102 |
1.0213 |
2.2382 |
4.0856 |
3.6019 |
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Maximum atom distance is 4.0856Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.403 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.255 |
|
C1 |
C2 |
H6 |
119.519 |
C1 |
N3 |
H7 |
109.845 |
|
C2 |
C1 |
H4 |
117.910 |
N3 |
C1 |
H4 |
121.687 |
|
H5 |
C2 |
H6 |
119.226 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.