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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/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4153 |
0.0000 |
|
0.0599 |
-0.4109 |
0.0000 |
C2 |
1.1499 |
-0.3779 |
0.0000 |
|
-1.1924 |
0.2081 |
0.0000 |
N3 |
-1.1875 |
-0.1315 |
0.0000 |
|
1.1561 |
0.3014 |
0.0000 |
H4 |
0.1351 |
1.4977 |
0.0000 |
|
0.0824 |
-1.5015 |
0.0000 |
H5 |
2.1337 |
0.0636 |
0.0000 |
|
-2.1022 |
-0.3707 |
0.0000 |
H6 |
1.0525 |
-1.4529 |
0.0000 |
|
-1.2511 |
1.2859 |
0.0000 |
H7 |
-1.9081 |
0.5880 |
0.0000 |
|
1.9729 |
-0.3066 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3969 |
1.3073 |
1.0908 |
2.1625 |
2.1443 |
1.9159 |
C2 |
1.3969 |
| 2.3504 |
2.1326 |
1.0783 |
1.0794 |
3.2069 |
N3 |
1.3073 |
2.3504 |
| 2.0984 |
3.3269 |
2.6008 |
1.0182 |
H4 |
1.0908 |
2.1326 |
2.0984 |
| 2.4599 |
3.0900 |
2.2365 |
H5 |
2.1625 |
1.0783 |
3.3269 |
2.4599 |
| 1.8624 |
4.0756 |
H6 |
2.1443 |
1.0794 |
2.6008 |
3.0900 |
1.8624 |
| 3.5959 |
H7 |
1.9159 |
3.2069 |
1.0182 |
2.2365 |
4.0756 |
3.5959 |
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Maximum atom distance is 4.0756Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.680 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.232 |
|
C1 |
C2 |
H6 |
119.424 |
C1 |
N3 |
H7 |
110.323 |
|
C2 |
C1 |
H4 |
117.486 |
N3 |
C1 |
H4 |
121.834 |
|
H5 |
C2 |
H6 |
119.343 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.