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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=
MP2/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0100 |
-0.0591 |
0.0000 |
|
0.0000 |
-0.0593 |
-0.0088 |
C2 |
-0.0100 |
1.2784 |
0.0000 |
|
0.0000 |
1.2779 |
-0.0345 |
N3 |
0.1432 |
2.4765 |
0.0000 |
|
0.0000 |
2.4788 |
0.0957 |
C4 |
-0.0100 |
-0.7590 |
1.2399 |
|
1.2399 |
-0.7591 |
0.0046 |
C5 |
-0.0100 |
-0.7590 |
-1.2399 |
|
-1.2399 |
-0.7591 |
0.0046 |
N6 |
-0.0100 |
-1.3346 |
2.2656 |
|
2.2656 |
-1.3346 |
0.0156 |
N7 |
-0.0100 |
-1.3346 |
-2.2656 |
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-2.2656 |
-1.3346 |
0.0156 |
H8 |
-0.6239 |
3.1423 |
0.0000 |
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0.0000 |
3.1298 |
-0.6839 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3375 |
2.5403 |
1.4238 |
1.4238 |
2.5999 |
2.5999 |
3.2598 |
C2 |
1.3375 |
|
1.2079 |
2.3850 |
2.3850 |
3.4584 |
3.4584 |
1.9625 |
N3 |
2.5403 |
1.2079 |
| 3.4684 |
3.4684 |
4.4364 |
4.4364 |
1.0157 |
C4 |
1.4238 |
2.3850 |
3.4684 |
| 2.4798 |
1.1761 |
3.5524 |
4.1395 |
C5 |
1.4238 |
2.3850 |
3.4684 |
2.4798 |
| 3.5524 |
1.1761 |
4.1395 |
N6 |
2.5999 |
3.4584 |
4.4364 |
1.1761 |
3.5524 |
| 4.5311 |
5.0550 |
N7 |
2.5999 |
3.4584 |
4.4364 |
3.5524 |
1.1761 |
4.5311 |
| 5.0550 |
H8 |
3.2598 |
1.9625 |
1.0157 |
4.1395 |
4.1395 |
5.0550 |
5.0550 |
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Maximum atom distance is 5.0550Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.714 |
|
C1 |
C4 |
N6 |
179.858 |
C1 |
C5 |
N7 |
179.858 |
|
C2 |
C1 |
C4 |
119.444 |
C2 |
C1 |
C5 |
119.444 |
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C4 |
C1 |
C5 |
121.113 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.672 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.