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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=
B3LYP/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0066 |
-0.0586 |
0.0000 |
|
0.0000 |
-0.0587 |
-0.0057 |
C2 |
-0.0066 |
1.2788 |
0.0000 |
|
0.0000 |
1.2786 |
-0.0260 |
N3 |
0.1280 |
2.4665 |
0.0000 |
|
0.0000 |
2.4681 |
0.0907 |
C4 |
-0.0066 |
-0.7611 |
1.2401 |
|
1.2401 |
-0.7611 |
0.0049 |
C5 |
-0.0066 |
-0.7611 |
-1.2401 |
|
-1.2401 |
-0.7611 |
0.0049 |
N6 |
-0.0066 |
-1.3271 |
2.2438 |
|
2.2438 |
-1.3270 |
0.0135 |
N7 |
-0.0066 |
-1.3271 |
-2.2438 |
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-2.2438 |
-1.3270 |
0.0135 |
H8 |
-0.6444 |
3.1258 |
0.0000 |
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0.0000 |
3.1157 |
-0.6917 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3375 |
2.5287 |
1.4252 |
1.4252 |
2.5775 |
2.5775 |
3.2477 |
C2 |
1.3375 |
|
1.1952 |
2.3873 |
2.3873 |
3.4388 |
3.4388 |
1.9540 |
N3 |
2.5287 |
1.1952 |
| 3.4602 |
3.4602 |
4.4095 |
4.4095 |
1.0156 |
C4 |
1.4252 |
2.3873 |
3.4602 |
| 2.4801 |
1.1522 |
3.5295 |
4.1295 |
C5 |
1.4252 |
2.3873 |
3.4602 |
2.4801 |
| 3.5295 |
1.1522 |
4.1295 |
N6 |
2.5775 |
3.4388 |
4.4095 |
1.1522 |
3.5295 |
| 4.4875 |
5.0268 |
N7 |
2.5775 |
3.4388 |
4.4095 |
3.5295 |
1.1522 |
4.4875 |
| 5.0268 |
H8 |
3.2477 |
1.9540 |
1.0156 |
4.1295 |
4.1295 |
5.0268 |
5.0268 |
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Maximum atom distance is 5.0268Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.532 |
|
C1 |
C4 |
N6 |
179.885 |
C1 |
C5 |
N7 |
179.885 |
|
C2 |
C1 |
C4 |
119.532 |
C2 |
C1 |
C5 |
119.532 |
|
C4 |
C1 |
C5 |
120.937 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
124.015 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.