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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
MP3=FULL/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4119 |
0.0000 |
|
0.0635 |
-0.4069 |
0.0000 |
C2 |
1.1396 |
-0.3864 |
0.0000 |
|
-1.1856 |
0.2061 |
0.0000 |
N3 |
-1.1787 |
-0.1191 |
0.0000 |
|
1.1463 |
0.2994 |
0.0000 |
H4 |
0.1471 |
1.4851 |
0.0000 |
|
0.0835 |
-1.4901 |
0.0000 |
H5 |
2.1229 |
0.0429 |
0.0000 |
|
-2.0909 |
-0.3696 |
0.0000 |
H6 |
1.0276 |
-1.4542 |
0.0000 |
|
-1.2395 |
1.2785 |
0.0000 |
H7 |
-1.8844 |
0.6074 |
0.0000 |
|
1.9555 |
-0.3097 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3914 |
1.2928 |
1.0833 |
2.1547 |
2.1303 |
1.8945 |
C2 |
1.3914 |
| 2.3337 |
2.1184 |
1.0729 |
1.0737 |
3.1831 |
N3 |
1.2928 |
2.3337 |
| 2.0813 |
3.3056 |
2.5788 |
1.0128 |
H4 |
1.0833 |
2.1184 |
2.0813 |
| 2.4461 |
3.0684 |
2.2130 |
H5 |
2.1547 |
1.0729 |
3.3056 |
2.4461 |
| 1.8550 |
4.0468 |
H6 |
2.1303 |
1.0737 |
2.5788 |
3.0684 |
1.8550 |
| 3.5679 |
H7 |
1.8945 |
3.1831 |
1.0128 |
2.2130 |
4.0468 |
3.5679 |
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Maximum atom distance is 4.0468Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.739 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.400 |
|
C1 |
C2 |
H6 |
119.021 |
C1 |
N3 |
H7 |
109.914 |
|
C2 |
C1 |
H4 |
117.203 |
N3 |
C1 |
H4 |
122.058 |
|
H5 |
C2 |
H6 |
119.579 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.