|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2CHNH (vinylazine)
2A" CS trans
1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N
MP2/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4447 |
0.0000 |
|
0.0834 |
-0.4368 |
0.0000 |
C2 |
1.1430 |
-0.3525 |
0.0000 |
|
-1.1889 |
0.1318 |
0.0000 |
N3 |
-1.2689 |
0.0394 |
0.0000 |
|
1.2537 |
0.1994 |
0.0000 |
H4 |
0.1398 |
1.5231 |
0.0000 |
|
0.1484 |
-1.5222 |
0.0000 |
H5 |
2.1338 |
0.0844 |
0.0000 |
|
-2.0801 |
-0.4833 |
0.0000 |
H6 |
1.0754 |
-1.4365 |
0.0000 |
|
-1.3259 |
1.2092 |
0.0000 |
H7 |
-1.3252 |
-0.9995 |
0.0000 |
|
1.1141 |
1.2304 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3935 |
1.3320 |
1.0874 |
2.1640 |
2.1669 |
1.9600 |
C2 |
1.3935 |
| 2.4435 |
2.1270 |
1.0829 |
1.0861 |
2.5516 |
N3 |
1.3320 |
2.4435 |
| 2.0459 |
3.4029 |
2.7702 |
1.0404 |
H4 |
1.0874 |
2.1270 |
2.0459 |
| 2.4588 |
3.1039 |
2.9171 |
H5 |
2.1640 |
1.0829 |
3.4029 |
2.4588 |
| 1.8529 |
3.6248 |
H6 |
2.1669 |
1.0861 |
2.7702 |
3.1039 |
1.8529 |
| 2.4401 |
H7 |
1.9600 |
2.5516 |
1.0404 |
2.9171 |
3.6248 |
2.4401 |
|
Maximum atom distance is 3.6248Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
127.393 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.307 |
|
C1 |
C2 |
H6 |
121.326 |
C1 |
N3 |
H7 |
110.817 |
|
C2 |
C1 |
H4 |
117.505 |
N3 |
C1 |
H4 |
115.102 |
|
H5 |
C2 |
H6 |
117.366 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.