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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 trans
1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N
B1B95/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4557 |
0.0000 |
|
0.0760 |
-0.4493 |
0.0000 |
| C2 |
1.1573 |
-0.3052 |
0.0000 |
|
-1.1921 |
0.1078 |
0.0000 |
| N3 |
-1.3033 |
-0.0175 |
0.0000 |
|
1.2821 |
0.2347 |
0.0000 |
| H4 |
0.0928 |
1.5526 |
0.0000 |
|
0.1676 |
-1.5463 |
0.0000 |
| H5 |
2.1490 |
0.1568 |
0.0000 |
|
-2.0927 |
-0.5132 |
0.0000 |
| H6 |
1.1154 |
-1.3998 |
0.0000 |
|
-1.3333 |
1.1941 |
0.0000 |
| H7 |
-1.1784 |
-1.0902 |
0.0000 |
|
0.9800 |
1.2716 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.3851 |
1.3865 |
1.1008 |
2.1697 |
2.1650 |
1.9438 |
| C2 |
1.3851 |
| 2.4774 |
2.1412 |
1.0940 |
1.0954 |
2.4642 |
| N3 |
1.3865 |
2.4774 |
| 2.1009 |
3.4567 |
2.7858 |
1.0800 |
| H4 |
1.1008 |
2.1412 |
2.1009 |
| 2.4852 |
3.1245 |
2.9326 |
| H5 |
2.1697 |
1.0940 |
3.4567 |
2.4852 |
| 1.8686 |
3.5534 |
| H6 |
2.1650 |
1.0954 |
2.7858 |
3.1245 |
1.8686 |
| 2.3146 |
| H7 |
1.9438 |
2.4642 |
1.0800 |
2.9326 |
3.5534 |
2.3146 |
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Maximum atom distance is 3.5534Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
126.724 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.697 |
|
C1 |
C2 |
H6 |
121.127 |
|
C1 |
N3 |
H7 |
103.316 |
|
C2 |
C1 |
H4 |
118.488 |
|
N3 |
C1 |
H4 |
114.788 |
|
H5 |
C2 |
H6 |
117.176 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.