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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
HF/TZVP
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 |
|
0.0533 |
-0.4128 |
0.0000 |
C2 |
1.1562 |
-0.3592 |
0.0000 |
|
-1.1927 |
0.2082 |
0.0000 |
N3 |
-1.1913 |
-0.1497 |
0.0000 |
|
1.1623 |
0.3010 |
0.0000 |
H4 |
0.1048 |
1.4925 |
0.0000 |
|
0.0871 |
-1.4936 |
0.0000 |
H5 |
2.1289 |
0.0942 |
0.0000 |
|
-2.0993 |
-0.3660 |
0.0000 |
H6 |
1.0814 |
-1.4301 |
0.0000 |
|
-1.2556 |
1.2798 |
0.0000 |
H7 |
-1.9131 |
0.5496 |
0.0000 |
|
1.9677 |
-0.3001 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3921 |
1.3189 |
1.0814 |
2.1531 |
2.1397 |
1.9177 |
C2 |
1.3921 |
| 2.3568 |
2.1294 |
1.0732 |
1.0734 |
3.2010 |
N3 |
1.3189 |
2.3568 |
| 2.0920 |
3.3291 |
2.6086 |
1.0050 |
H4 |
1.0814 |
2.1294 |
2.0920 |
| 2.4601 |
3.0814 |
2.2273 |
H5 |
2.1531 |
1.0732 |
3.3291 |
2.4601 |
| 1.8495 |
4.0675 |
H6 |
2.1397 |
1.0734 |
2.6086 |
3.0814 |
1.8495 |
| 3.5897 |
H7 |
1.9177 |
3.2010 |
1.0050 |
2.2273 |
4.0675 |
3.5897 |
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Maximum atom distance is 4.0675Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.741 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.156 |
|
C1 |
C2 |
H6 |
119.857 |
C1 |
N3 |
H7 |
110.498 |
|
C2 |
C1 |
H4 |
118.287 |
N3 |
C1 |
H4 |
120.972 |
|
H5 |
C2 |
H6 |
118.987 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.