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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 CH2CHNH (vinylazine)
2A" CS cis
1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4208 |
0.0000 |
|
0.0571 |
-0.4169 |
0.0000 |
| C2 |
1.1586 |
-0.3761 |
0.0000 |
|
-1.1989 |
0.2153 |
0.0000 |
| N3 |
-1.2000 |
-0.1418 |
0.0000 |
|
1.1696 |
0.3034 |
0.0000 |
| H4 |
0.1473 |
1.5187 |
0.0000 |
|
0.0603 |
-1.5246 |
0.0000 |
| H5 |
2.1577 |
0.0670 |
0.0000 |
|
-2.1286 |
-0.3593 |
0.0000 |
| H6 |
1.0608 |
-1.4654 |
0.0000 |
|
-1.2500 |
1.3077 |
0.0000 |
| H7 |
-1.9175 |
0.6039 |
0.0000 |
|
1.9817 |
-0.3380 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4062 |
1.3253 |
1.1078 |
2.1865 |
2.1640 |
1.9262 |
| C2 |
1.4062 |
| 2.3702 |
2.1478 |
1.0930 |
1.0937 |
3.2284 |
| N3 |
1.3253 |
2.3702 |
| 2.1383 |
3.3642 |
2.6198 |
1.0348 |
| H4 |
1.1078 |
2.1478 |
2.1383 |
| 2.4798 |
3.1208 |
2.2583 |
| H5 |
2.1865 |
1.0930 |
3.3642 |
2.4798 |
| 1.8844 |
4.1104 |
| H6 |
2.1640 |
1.0937 |
2.6198 |
3.1208 |
1.8844 |
| 3.6266 |
| H7 |
1.9262 |
3.2284 |
1.0348 |
2.2583 |
4.1104 |
3.6266 |
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Maximum atom distance is 4.1104Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
120.364 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.567 |
|
C1 |
C2 |
H6 |
119.391 |
|
C1 |
N3 |
H7 |
108.778 |
|
C2 |
C1 |
H4 |
116.880 |
|
N3 |
C1 |
H4 |
122.756 |
|
H5 |
C2 |
H6 |
119.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.