|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HN=C=C(CN)2 (Dicyanoketenimine)
1A' CS
1910171554
InChI=1S/C4HN3/c5-1-4(2-6)3-7/h5H INChIKey=
PM3
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0129 |
-0.0409 |
0.0000 |
|
0.0004 |
-0.0129 |
-0.0409 |
C2 |
-0.0129 |
1.2929 |
0.0000 |
|
0.0004 |
-0.0129 |
1.2929 |
N3 |
0.1490 |
2.5057 |
0.0000 |
|
-0.0044 |
0.1489 |
2.5057 |
C4 |
-0.0129 |
-0.7673 |
1.2183 |
|
1.2181 |
0.0232 |
-0.7673 |
C5 |
-0.0129 |
-0.7673 |
-1.2183 |
|
-1.2174 |
-0.0490 |
-0.7673 |
N6 |
-0.0129 |
-1.3600 |
2.2155 |
|
2.2150 |
0.0528 |
-1.3600 |
N7 |
-0.0129 |
-1.3600 |
-2.2155 |
|
-2.2142 |
-0.0786 |
-1.3600 |
H8 |
-0.5523 |
3.1953 |
0.0000 |
|
0.0164 |
-0.5521 |
3.1953 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3338 |
2.5518 |
1.4184 |
1.4184 |
2.5785 |
2.5785 |
3.2809 |
C2 |
1.3338 |
|
1.2236 |
2.3934 |
2.3934 |
3.4564 |
3.4564 |
1.9774 |
N3 |
2.5518 |
1.2236 |
| 3.4961 |
3.4961 |
4.4586 |
4.4586 |
0.9835 |
C4 |
1.4184 |
2.3934 |
3.4961 |
| 2.4366 |
1.1601 |
3.4846 |
4.1806 |
C5 |
1.4184 |
2.3934 |
3.4961 |
2.4366 |
| 3.4846 |
1.1601 |
4.1806 |
N6 |
2.5785 |
3.4564 |
4.4586 |
1.1601 |
3.4846 |
| 4.4311 |
5.0942 |
N7 |
2.5785 |
3.4564 |
4.4586 |
3.4846 |
1.1601 |
4.4311 |
| 5.0942 |
H8 |
3.2809 |
1.9774 |
0.9835 |
4.1806 |
4.1806 |
5.0942 |
5.0942 |
|
Maximum atom distance is 5.0942Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.398 |
|
C1 |
C4 |
N6 |
179.924 |
C1 |
C5 |
N7 |
179.924 |
|
C2 |
C1 |
C4 |
120.803 |
C2 |
C1 |
C5 |
120.803 |
|
C4 |
C1 |
C5 |
118.393 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
126.917 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.