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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
B2PLYP=FULL/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4150 |
0.0000 |
|
0.0612 |
-0.4105 |
0.0000 |
C2 |
1.1497 |
-0.3780 |
0.0000 |
|
-1.1929 |
0.2042 |
0.0000 |
N3 |
-1.1881 |
-0.1318 |
0.0000 |
|
1.1557 |
0.3056 |
0.0000 |
H4 |
0.1371 |
1.4985 |
0.0000 |
|
0.0855 |
-1.5024 |
0.0000 |
H5 |
2.1352 |
0.0619 |
0.0000 |
|
-2.1027 |
-0.3762 |
0.0000 |
H6 |
1.0512 |
-1.4536 |
0.0000 |
|
-1.2541 |
1.2827 |
0.0000 |
H7 |
-1.9050 |
0.5933 |
0.0000 |
|
1.9717 |
-0.3057 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3966 |
1.3079 |
1.0921 |
2.1642 |
2.1440 |
1.9133 |
C2 |
1.3966 |
| 2.3507 |
2.1323 |
1.0793 |
1.0802 |
3.2054 |
N3 |
1.3079 |
2.3507 |
| 2.1009 |
3.3290 |
2.6003 |
1.0196 |
H4 |
1.0921 |
2.1323 |
2.1009 |
| 2.4610 |
3.0904 |
2.2337 |
H5 |
2.1642 |
1.0793 |
3.3290 |
2.4610 |
| 1.8633 |
4.0750 |
H6 |
2.1440 |
1.0802 |
2.6003 |
3.0904 |
1.8633 |
| 3.5956 |
H7 |
1.9133 |
3.2054 |
1.0196 |
2.2337 |
4.0750 |
3.5956 |
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Maximum atom distance is 4.0750Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.691 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.353 |
|
C1 |
C2 |
H6 |
119.362 |
C1 |
N3 |
H7 |
109.964 |
|
C2 |
C1 |
H4 |
117.386 |
N3 |
C1 |
H4 |
121.923 |
|
H5 |
C2 |
H6 |
119.285 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.