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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 cis
1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4162 |
0.0000 |
|
-0.0697 |
0.4103 |
0.0000 |
| C2 |
1.1375 |
-0.4018 |
0.0000 |
|
1.1887 |
-0.2057 |
0.0000 |
| N3 |
-1.1788 |
-0.1072 |
0.0000 |
|
-1.1442 |
-0.3031 |
0.0000 |
| H4 |
0.1677 |
1.4964 |
0.0000 |
|
-0.0852 |
1.5034 |
0.0000 |
| H5 |
2.1335 |
0.0138 |
0.0000 |
|
2.1011 |
0.3708 |
0.0000 |
| H6 |
1.0088 |
-1.4742 |
0.0000 |
|
1.2414 |
-1.2845 |
0.0000 |
| H7 |
-1.8834 |
0.6286 |
0.0000 |
|
-1.9620 |
0.3043 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4010 |
1.2898 |
1.0932 |
2.1712 |
2.1427 |
1.8953 |
| C2 |
1.4010 |
| 2.3349 |
2.1316 |
1.0793 |
1.0801 |
3.1917 |
| N3 |
1.2898 |
2.3349 |
| 2.0940 |
3.3145 |
2.5795 |
1.0188 |
| H4 |
1.0932 |
2.1316 |
2.0940 |
| 2.4622 |
3.0874 |
2.2272 |
| H5 |
2.1712 |
1.0793 |
3.3145 |
2.4622 |
| 1.8652 |
4.0637 |
| H6 |
2.1427 |
1.0801 |
2.5795 |
3.0874 |
1.8652 |
| 3.5758 |
| H7 |
1.8953 |
3.1917 |
1.0188 |
2.2272 |
4.0637 |
3.5758 |
|
Maximum atom distance is 4.0637Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
120.337 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
121.634 |
|
C1 |
C2 |
H6 |
118.878 |
|
C1 |
N3 |
H7 |
109.816 |
|
C2 |
C1 |
H4 |
116.894 |
|
N3 |
C1 |
H4 |
122.769 |
|
H5 |
C2 |
H6 |
119.488 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.