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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (vinylazine)
2A" CS cis
1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N
MP2/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4192 |
0.0000 |
|
-0.0670 |
0.4139 |
0.0000 |
| C2 |
1.1408 |
-0.3949 |
0.0000 |
|
1.1893 |
-0.2075 |
0.0000 |
| N3 |
-1.1809 |
-0.1168 |
0.0000 |
|
-1.1470 |
-0.3041 |
0.0000 |
| H4 |
0.1596 |
1.4990 |
0.0000 |
|
-0.0820 |
1.5053 |
0.0000 |
| H5 |
2.1343 |
0.0229 |
0.0000 |
|
2.1032 |
0.3638 |
0.0000 |
| H6 |
1.0176 |
-1.4661 |
0.0000 |
|
1.2388 |
-1.2846 |
0.0000 |
| H7 |
-1.8903 |
0.6158 |
0.0000 |
|
-1.9644 |
0.3058 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4015 |
1.2968 |
1.0915 |
2.1708 |
2.1424 |
1.9005 |
| C2 |
1.4015 |
| 2.3383 |
2.1330 |
1.0778 |
1.0783 |
3.1951 |
| N3 |
1.2968 |
2.3383 |
| 2.0995 |
3.3182 |
2.5795 |
1.0198 |
| H4 |
1.0915 |
2.1330 |
2.0995 |
| 2.4655 |
3.0868 |
2.2321 |
| H5 |
2.1708 |
1.0778 |
3.3182 |
2.4655 |
| 1.8613 |
4.0680 |
| H6 |
2.1424 |
1.0783 |
2.5795 |
3.0868 |
1.8613 |
| 3.5763 |
| H7 |
1.9005 |
3.1951 |
1.0198 |
2.2321 |
4.0680 |
3.5763 |
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Maximum atom distance is 4.0680Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
120.070 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.678 |
|
C1 |
C2 |
H6 |
118.950 |
|
C1 |
N3 |
H7 |
109.660 |
|
C2 |
C1 |
H4 |
117.105 |
|
N3 |
C1 |
H4 |
122.824 |
|
H5 |
C2 |
H6 |
119.372 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.