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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
B1B95/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4170 |
0.0000 |
|
-0.0579 |
0.4130 |
0.0000 |
C2 |
1.1491 |
-0.3737 |
0.0000 |
|
1.1899 |
-0.2106 |
0.0000 |
N3 |
-1.1891 |
-0.1395 |
0.0000 |
|
-1.1582 |
-0.3032 |
0.0000 |
H4 |
0.1430 |
1.5095 |
0.0000 |
|
-0.0678 |
1.5148 |
0.0000 |
H5 |
2.1444 |
0.0678 |
0.0000 |
|
2.1142 |
0.3647 |
0.0000 |
H6 |
1.0446 |
-1.4584 |
0.0000 |
|
1.2369 |
-1.2994 |
0.0000 |
H7 |
-1.9030 |
0.5975 |
0.0000 |
|
-1.9675 |
0.3276 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.3949 |
1.3129 |
1.1018 |
2.1726 |
2.1467 |
1.9116 |
C2 |
1.3949 |
| 2.3499 |
2.1351 |
1.0887 |
1.0898 |
3.2029 |
N3 |
1.3129 |
2.3499 |
| 2.1199 |
3.3399 |
2.5940 |
1.0261 |
H4 |
1.1018 |
2.1351 |
2.1199 |
| 2.4665 |
3.1019 |
2.2401 |
H5 |
2.1726 |
1.0887 |
3.3399 |
2.4665 |
| 1.8812 |
4.0819 |
H6 |
2.1467 |
1.0898 |
2.5940 |
3.1019 |
1.8812 |
| 3.5938 |
H7 |
1.9116 |
3.2029 |
1.0261 |
2.2401 |
4.0819 |
3.5938 |
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Maximum atom distance is 4.0819Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
120.390 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
121.549 |
|
C1 |
C2 |
H6 |
119.024 |
C1 |
N3 |
H7 |
109.010 |
|
C2 |
C1 |
H4 |
117.072 |
N3 |
C1 |
H4 |
122.539 |
|
H5 |
C2 |
H6 |
119.427 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.