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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=
B3PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0084 |
-0.0608 |
0.0000 |
|
0.0000 |
-0.0610 |
-0.0074 |
C2 |
-0.0084 |
1.2828 |
0.0000 |
|
0.0000 |
1.2824 |
-0.0307 |
N3 |
0.1370 |
2.4777 |
0.0000 |
|
0.0000 |
2.4797 |
0.0940 |
C4 |
-0.0084 |
-0.7628 |
1.2427 |
|
1.2427 |
-0.7628 |
0.0048 |
C5 |
-0.0084 |
-0.7628 |
-1.2427 |
|
-1.2427 |
-0.7628 |
0.0048 |
N6 |
-0.0084 |
-1.3328 |
2.2568 |
|
2.2568 |
-1.3328 |
0.0147 |
N7 |
-0.0084 |
-1.3328 |
-2.2568 |
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-2.2568 |
-1.3328 |
0.0147 |
H8 |
-0.6384 |
3.1373 |
0.0000 |
|
0.0000 |
3.1257 |
-0.6928 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3436 |
2.5427 |
1.4272 |
1.4272 |
2.5905 |
2.5905 |
3.2596 |
C2 |
1.3436 |
|
1.2038 |
2.3934 |
2.3934 |
3.4546 |
3.4546 |
1.9586 |
N3 |
2.5427 |
1.2038 |
| 3.4736 |
3.4736 |
4.4311 |
4.4311 |
1.0180 |
C4 |
1.4272 |
2.3934 |
3.4736 |
| 2.4853 |
1.1634 |
3.5456 |
4.1414 |
C5 |
1.4272 |
2.3934 |
3.4736 |
2.4853 |
| 3.5456 |
1.1634 |
4.1414 |
N6 |
2.5905 |
3.4546 |
4.4311 |
1.1634 |
3.5456 |
| 4.5136 |
5.0469 |
N7 |
2.5905 |
3.4546 |
4.4311 |
3.5456 |
1.1634 |
4.5136 |
| 5.0469 |
H8 |
3.2596 |
1.9586 |
1.0180 |
4.1414 |
4.1414 |
5.0469 |
5.0469 |
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Maximum atom distance is 5.0469Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.059 |
|
C1 |
C4 |
N6 |
179.880 |
C1 |
C5 |
N7 |
179.880 |
|
C2 |
C1 |
C4 |
119.460 |
C2 |
C1 |
C5 |
119.460 |
|
C4 |
C1 |
C5 |
121.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.445 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.