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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
B1B95/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4139 |
0.0000 |
|
-0.0565 |
0.4100 |
0.0000 |
C2 |
1.1462 |
-0.3686 |
0.0000 |
|
1.1857 |
-0.2086 |
0.0000 |
N3 |
-1.1837 |
-0.1398 |
0.0000 |
|
-1.1535 |
-0.3001 |
0.0000 |
H4 |
0.1303 |
1.4971 |
0.0000 |
|
-0.0753 |
1.5009 |
0.0000 |
H5 |
2.1297 |
0.0736 |
0.0000 |
|
2.0997 |
0.3636 |
0.0000 |
H6 |
1.0514 |
-1.4437 |
0.0000 |
|
1.2387 |
-1.2867 |
0.0000 |
H7 |
-1.9026 |
0.5794 |
0.0000 |
|
-1.9639 |
0.3143 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3878 |
1.3068 |
1.0910 |
2.1567 |
2.1345 |
1.9098 |
C2 |
1.3878 |
| 2.3410 |
2.1243 |
1.0783 |
1.0793 |
3.1928 |
N3 |
1.3068 |
2.3410 |
| 2.0990 |
3.3202 |
2.5876 |
1.0170 |
H4 |
1.0910 |
2.1243 |
2.0990 |
| 2.4544 |
3.0817 |
2.2304 |
H5 |
2.1567 |
1.0783 |
3.3202 |
2.4544 |
| 1.8614 |
4.0639 |
H6 |
2.1345 |
1.0793 |
2.5876 |
3.0817 |
1.8614 |
| 3.5804 |
H7 |
1.9098 |
3.1928 |
1.0170 |
2.2304 |
4.0639 |
3.5804 |
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Maximum atom distance is 4.0639Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.610 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.474 |
|
C1 |
C2 |
H6 |
119.285 |
C1 |
N3 |
H7 |
109.921 |
|
C2 |
C1 |
H4 |
117.463 |
N3 |
C1 |
H4 |
121.926 |
|
H5 |
C2 |
H6 |
119.241 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.