|
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=
MP2/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0115 |
-0.0563 |
0.0000 |
|
0.0000 |
-0.0565 |
-0.0103 |
C2 |
-0.0115 |
1.2946 |
0.0000 |
|
0.0000 |
1.2941 |
-0.0391 |
N3 |
0.1560 |
2.5066 |
0.0000 |
|
0.0000 |
2.5094 |
0.1025 |
C4 |
-0.0115 |
-0.7661 |
1.2509 |
|
1.2509 |
-0.7661 |
0.0049 |
C5 |
-0.0115 |
-0.7661 |
-1.2509 |
|
-1.2509 |
-0.7661 |
0.0049 |
N6 |
-0.0115 |
-1.3513 |
2.2851 |
|
2.2851 |
-1.3513 |
0.0174 |
N7 |
-0.0115 |
-1.3513 |
-2.2851 |
|
-2.2851 |
-1.3513 |
0.0174 |
H8 |
-0.6567 |
3.1348 |
0.0000 |
|
0.0000 |
3.1201 |
-0.7235 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3509 |
2.5684 |
1.4382 |
1.4382 |
2.6265 |
2.6265 |
3.2557 |
C2 |
1.3509 |
|
1.2236 |
2.4106 |
2.4106 |
3.4961 |
3.4961 |
1.9500 |
N3 |
2.5684 |
1.2236 |
| 3.5076 |
3.5076 |
4.4871 |
4.4871 |
1.0272 |
C4 |
1.4382 |
2.4106 |
3.5076 |
| 2.5018 |
1.1883 |
3.5841 |
4.1470 |
C5 |
1.4382 |
2.4106 |
3.5076 |
2.5018 |
| 3.5841 |
1.1883 |
4.1470 |
N6 |
2.6265 |
3.4961 |
4.4871 |
1.1883 |
3.5841 |
| 4.5702 |
5.0758 |
N7 |
2.6265 |
3.4961 |
4.4871 |
3.5841 |
1.1883 |
4.5702 |
| 5.0758 |
H8 |
3.2557 |
1.9500 |
1.0272 |
4.1470 |
4.1470 |
5.0758 |
5.0758 |
|
Maximum atom distance is 5.0758Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.132 |
|
C1 |
C4 |
N6 |
179.936 |
C1 |
C5 |
N7 |
179.936 |
|
C2 |
C1 |
C4 |
119.570 |
C2 |
C1 |
C5 |
119.570 |
|
C4 |
C1 |
C5 |
120.859 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
119.833 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.