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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=
PBEPBE/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0108 |
-0.0611 |
0.0000 |
|
-0.0613 |
0.0000 |
-0.0096 |
C2 |
-0.0108 |
1.2868 |
0.0000 |
|
1.2863 |
0.0000 |
-0.0367 |
N3 |
0.1482 |
2.4848 |
0.0000 |
|
2.4873 |
0.0000 |
0.0981 |
C4 |
-0.0108 |
-0.7633 |
1.2418 |
|
-0.7633 |
1.2418 |
0.0046 |
C5 |
-0.0108 |
-0.7633 |
-1.2418 |
|
-0.7633 |
-1.2418 |
0.0046 |
N6 |
-0.0108 |
-1.3388 |
2.2589 |
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-1.3388 |
2.2589 |
0.0162 |
N7 |
-0.0108 |
-1.3388 |
-2.2589 |
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-1.3388 |
-2.2589 |
0.0162 |
H8 |
-0.6275 |
3.1551 |
0.0000 |
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3.1418 |
0.0000 |
-0.6910 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3479 |
2.5509 |
1.4266 |
1.4266 |
2.5952 |
2.5952 |
3.2748 |
C2 |
1.3479 |
|
1.2085 |
2.3969 |
2.3969 |
3.4636 |
3.4636 |
1.9674 |
N3 |
2.5509 |
1.2085 |
| 3.4810 |
3.4810 |
4.4439 |
4.4439 |
1.0252 |
C4 |
1.4266 |
2.3969 |
3.4810 |
| 2.4837 |
1.1686 |
3.5477 |
4.1565 |
C5 |
1.4266 |
2.3969 |
3.4810 |
2.4837 |
| 3.5477 |
1.1686 |
4.1565 |
N6 |
2.5952 |
3.4636 |
4.4439 |
1.1686 |
3.5477 |
| 4.5178 |
5.0674 |
N7 |
2.5952 |
3.4636 |
4.4439 |
3.5477 |
1.1686 |
4.5178 |
| 5.0674 |
H8 |
3.2748 |
1.9674 |
1.0252 |
4.1565 |
4.1565 |
5.0674 |
5.0674 |
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Maximum atom distance is 5.0674Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.438 |
|
C1 |
C4 |
N6 |
179.979 |
C1 |
C5 |
N7 |
179.979 |
|
C2 |
C1 |
C4 |
119.484 |
C2 |
C1 |
C5 |
119.484 |
|
C4 |
C1 |
C5 |
121.032 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.268 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.