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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=
B1B95/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0062 |
-0.0614 |
0.0000 |
|
0.0000 |
-0.0615 |
-0.0053 |
C2 |
-0.0062 |
1.2777 |
0.0000 |
|
0.0000 |
1.2775 |
-0.0253 |
N3 |
0.1281 |
2.4716 |
0.0000 |
|
0.0000 |
2.4732 |
0.0913 |
C4 |
-0.0062 |
-0.7609 |
1.2410 |
|
1.2410 |
-0.7609 |
0.0051 |
C5 |
-0.0062 |
-0.7609 |
-1.2410 |
|
-1.2410 |
-0.7609 |
0.0051 |
N6 |
-0.0062 |
-1.3274 |
2.2526 |
|
2.2526 |
-1.3274 |
0.0135 |
N7 |
-0.0062 |
-1.3274 |
-2.2526 |
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-2.2526 |
-1.3274 |
0.0135 |
H8 |
-0.6591 |
3.1156 |
0.0000 |
|
0.0000 |
3.1054 |
-0.7053 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3391 |
2.5365 |
1.4246 |
1.4246 |
2.5840 |
2.5840 |
3.2433 |
C2 |
1.3391 |
|
1.2014 |
2.3866 |
2.3866 |
3.4440 |
3.4440 |
1.9504 |
N3 |
2.5365 |
1.2014 |
| 3.4651 |
3.4651 |
4.4187 |
4.4187 |
1.0170 |
C4 |
1.4246 |
2.3866 |
3.4651 |
| 2.4820 |
1.1594 |
3.5392 |
4.1223 |
C5 |
1.4246 |
2.3866 |
3.4651 |
2.4820 |
| 3.5392 |
1.1594 |
4.1223 |
N6 |
2.5840 |
3.4440 |
4.4187 |
1.1594 |
3.5392 |
| 4.5052 |
5.0240 |
N7 |
2.5840 |
3.4440 |
4.4187 |
3.5392 |
1.1594 |
4.5052 |
| 5.0240 |
H8 |
3.2433 |
1.9504 |
1.0170 |
4.1223 |
4.1223 |
5.0240 |
5.0240 |
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Maximum atom distance is 5.0240Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.581 |
|
C1 |
C4 |
N6 |
179.845 |
C1 |
C5 |
N7 |
179.845 |
|
C2 |
C1 |
C4 |
119.407 |
C2 |
C1 |
C5 |
119.407 |
|
C4 |
C1 |
C5 |
121.185 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
122.869 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.