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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 HN=C=C(CN)2 (Dicyanoketenimine)
1A' CS
1910171554
InChI=1S/C4HN3/c5-1-4(2-6)3-7/h5H INChIKey=
HSEh1PBE/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0207 |
-0.0432 |
0.0000 |
|
0.0006 |
-0.0432 |
-0.0207 |
C2 |
-0.0207 |
1.3076 |
0.0000 |
|
-0.0185 |
1.3075 |
-0.0207 |
N3 |
0.2063 |
2.5369 |
0.0000 |
|
-0.0358 |
2.5367 |
0.2063 |
C4 |
-0.0207 |
-0.7715 |
1.2571 |
|
1.2679 |
-0.7537 |
-0.0207 |
C5 |
-0.0207 |
-0.7715 |
-1.2571 |
|
-1.2461 |
-0.7892 |
-0.0207 |
N6 |
-0.0207 |
-1.3752 |
2.2902 |
|
2.3094 |
-1.3427 |
-0.0207 |
N7 |
-0.0207 |
-1.3752 |
-2.2902 |
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-2.2706 |
-1.4074 |
-0.0207 |
H8 |
-0.6562 |
3.1669 |
0.0000 |
|
-0.0447 |
3.1666 |
-0.6562 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3508 |
2.5901 |
1.4529 |
1.4529 |
2.6494 |
2.6494 |
3.2724 |
C2 |
1.3508 |
|
1.2501 |
2.4297 |
2.4297 |
3.5274 |
3.5274 |
1.9649 |
N3 |
2.5901 |
1.2501 |
| 3.5465 |
3.5465 |
4.5389 |
4.5389 |
1.0681 |
C4 |
1.4529 |
2.4297 |
3.5465 |
| 2.5143 |
1.1965 |
3.5984 |
4.1828 |
C5 |
1.4529 |
2.4297 |
3.5465 |
2.5143 |
| 3.5984 |
1.1965 |
4.1828 |
N6 |
2.6494 |
3.5274 |
4.5389 |
1.1965 |
3.5984 |
| 4.5804 |
5.1264 |
N7 |
2.6494 |
3.5274 |
4.5389 |
3.5984 |
1.1965 |
4.5804 |
| 5.1264 |
H8 |
3.2724 |
1.9649 |
1.0681 |
4.1828 |
4.1828 |
5.1264 |
5.1264 |
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Maximum atom distance is 5.1264Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
169.535 |
|
C1 |
C4 |
N6 |
179.787 |
C1 |
C5 |
N7 |
179.787 |
|
C2 |
C1 |
C4 |
120.087 |
C2 |
C1 |
C5 |
120.087 |
|
C4 |
C1 |
C5 |
119.827 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
115.678 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.