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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=
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0053 |
-0.0558 |
0.0000 |
|
0.0008 |
-0.0558 |
-0.0053 |
| C2 |
-0.0053 |
1.2790 |
0.0000 |
|
-0.0184 |
1.2789 |
-0.0053 |
| N3 |
0.1259 |
2.4785 |
0.0000 |
|
-0.0356 |
2.4782 |
0.1259 |
| C4 |
-0.0053 |
-0.7627 |
1.2466 |
|
1.2575 |
-0.7447 |
-0.0053 |
| C5 |
-0.0053 |
-0.7627 |
-1.2466 |
|
-1.2356 |
-0.7806 |
-0.0053 |
| N6 |
-0.0053 |
-1.3308 |
2.2588 |
|
2.2777 |
-1.2982 |
-0.0053 |
| N7 |
-0.0053 |
-1.3308 |
-2.2588 |
|
-2.2395 |
-1.3631 |
-0.0053 |
| H8 |
-0.6809 |
3.0947 |
0.0000 |
|
-0.0445 |
3.0943 |
-0.6809 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
| C1 |
|
1.3348 |
2.5377 |
1.4331 |
1.4331 |
2.5938 |
2.5938 |
3.2221 |
| C2 |
1.3348 |
|
1.2067 |
2.3922 |
2.3922 |
3.4515 |
3.4515 |
1.9373 |
| N3 |
2.5377 |
1.2067 |
| 3.4752 |
3.4752 |
4.4306 |
4.4306 |
1.0151 |
| C4 |
1.4331 |
2.3922 |
3.4752 |
| 2.4933 |
1.1607 |
3.5512 |
4.1098 |
| C5 |
1.4331 |
2.3922 |
3.4752 |
2.4933 |
| 3.5512 |
1.1607 |
4.1098 |
| N6 |
2.5938 |
3.4515 |
4.4306 |
1.1607 |
3.5512 |
| 4.5176 |
5.0143 |
| N7 |
2.5938 |
3.4515 |
4.4306 |
3.5512 |
1.1607 |
4.5176 |
| 5.0143 |
| H8 |
3.2221 |
1.9373 |
1.0151 |
4.1098 |
4.1098 |
5.0143 |
5.0143 |
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Maximum atom distance is 5.0143Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
173.760 |
|
C1 |
C4 |
N6 |
179.744 |
|
C1 |
C5 |
N7 |
179.744 |
|
C2 |
C1 |
C4 |
119.557 |
|
C2 |
C1 |
C5 |
119.557 |
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C4 |
C1 |
C5 |
120.886 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N3 |
H8 |
121.131 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.