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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=
B3PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0064 |
-0.0615 |
0.0000 |
|
0.0000 |
-0.0616 |
-0.0055 |
C2 |
-0.0064 |
1.2770 |
0.0000 |
|
0.0000 |
1.2768 |
-0.0255 |
N3 |
0.1280 |
2.4687 |
0.0000 |
|
0.0000 |
2.4703 |
0.0910 |
C4 |
-0.0064 |
-0.7602 |
1.2404 |
|
1.2404 |
-0.7602 |
0.0050 |
C5 |
-0.0064 |
-0.7602 |
-1.2404 |
|
-1.2404 |
-0.7602 |
0.0050 |
N6 |
-0.0064 |
-1.3265 |
2.2505 |
|
2.2505 |
-1.3264 |
0.0135 |
N7 |
-0.0064 |
-1.3265 |
-2.2505 |
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-2.2505 |
-1.3264 |
0.0135 |
H8 |
-0.6528 |
3.1195 |
0.0000 |
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0.0000 |
3.1094 |
-0.6995 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3385 |
2.5337 |
1.4237 |
1.4237 |
2.5816 |
2.5816 |
3.2460 |
C2 |
1.3385 |
|
1.1992 |
2.3851 |
2.3851 |
3.4413 |
3.4413 |
1.9526 |
N3 |
2.5337 |
1.1992 |
| 3.4615 |
3.4615 |
4.4142 |
4.4142 |
1.0164 |
C4 |
1.4237 |
2.3851 |
3.4615 |
| 2.4809 |
1.1579 |
3.5365 |
4.1242 |
C5 |
1.4237 |
2.3851 |
3.4615 |
2.4809 |
| 3.5365 |
1.1579 |
4.1242 |
N6 |
2.5816 |
3.4413 |
4.4142 |
1.1579 |
3.5365 |
| 4.5009 |
5.0248 |
N7 |
2.5816 |
3.4413 |
4.4142 |
3.5365 |
1.1579 |
4.5009 |
| 5.0248 |
H8 |
3.2460 |
1.9526 |
1.0164 |
4.1242 |
4.1242 |
5.0248 |
5.0248 |
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Maximum atom distance is 5.0248Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.568 |
|
C1 |
C4 |
N6 |
179.885 |
C1 |
C5 |
N7 |
179.885 |
|
C2 |
C1 |
C4 |
119.391 |
C2 |
C1 |
C5 |
119.391 |
|
C4 |
C1 |
C5 |
121.219 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.383 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.