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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
BLYP/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4189 |
0.0000 |
|
-0.0565 |
0.4151 |
0.0000 |
C2 |
1.1616 |
-0.3721 |
0.0000 |
|
1.2012 |
-0.2121 |
0.0000 |
N3 |
-1.2013 |
-0.1435 |
0.0000 |
|
-1.1710 |
-0.3041 |
0.0000 |
H4 |
0.1407 |
1.5139 |
0.0000 |
|
-0.0648 |
1.5191 |
0.0000 |
H5 |
2.1548 |
0.0744 |
0.0000 |
|
2.1251 |
0.3643 |
0.0000 |
H6 |
1.0679 |
-1.4579 |
0.0000 |
|
1.2547 |
-1.3006 |
0.0000 |
H7 |
-1.9241 |
0.5930 |
0.0000 |
|
-1.9864 |
0.3281 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4054 |
1.3264 |
1.1040 |
2.1822 |
2.1593 |
1.9319 |
C2 |
1.4054 |
| 2.3740 |
2.1447 |
1.0890 |
1.0898 |
3.2331 |
N3 |
1.3264 |
2.3740 |
| 2.1326 |
3.3632 |
2.6224 |
1.0318 |
H4 |
1.1040 |
2.1447 |
2.1326 |
| 2.4756 |
3.1131 |
2.2608 |
H5 |
2.1822 |
1.0890 |
3.3632 |
2.4756 |
| 1.8787 |
4.1117 |
H6 |
2.1593 |
1.0898 |
2.6224 |
3.1131 |
1.8787 |
| 3.6274 |
H7 |
1.9319 |
3.2331 |
1.0318 |
2.2608 |
4.1117 |
3.6274 |
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Maximum atom distance is 4.1117Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.660 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.536 |
|
C1 |
C2 |
H6 |
119.320 |
C1 |
N3 |
H7 |
109.377 |
|
C2 |
C1 |
H4 |
116.933 |
N3 |
C1 |
H4 |
122.407 |
|
H5 |
C2 |
H6 |
119.144 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.