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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=
B2PLYP=FULL/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0107 |
-0.0590 |
0.0000 |
|
0.0000 |
-0.0592 |
-0.0095 |
C2 |
-0.0107 |
1.2851 |
0.0000 |
|
0.0000 |
1.2847 |
-0.0365 |
N3 |
0.1473 |
2.4846 |
0.0000 |
|
0.0000 |
2.4870 |
0.0974 |
C4 |
-0.0107 |
-0.7635 |
1.2440 |
|
1.2440 |
-0.7635 |
0.0046 |
C5 |
-0.0107 |
-0.7635 |
-1.2440 |
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-1.2440 |
-0.7635 |
0.0046 |
N6 |
-0.0107 |
-1.3383 |
2.2643 |
|
2.2643 |
-1.3382 |
0.0161 |
N7 |
-0.0107 |
-1.3383 |
-2.2643 |
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-2.2643 |
-1.3382 |
0.0161 |
H8 |
-0.6237 |
3.1482 |
0.0000 |
|
0.0000 |
3.1350 |
-0.6867 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3441 |
2.5484 |
1.4296 |
1.4296 |
2.6007 |
2.6007 |
3.2652 |
C2 |
1.3441 |
|
1.2098 |
2.3967 |
2.3967 |
3.4654 |
3.4654 |
1.9613 |
N3 |
2.5484 |
1.2098 |
| 3.4817 |
3.4817 |
4.4459 |
4.4459 |
1.0173 |
C4 |
1.4296 |
2.3967 |
3.4817 |
| 2.4879 |
1.1711 |
3.5550 |
4.1502 |
C5 |
1.4296 |
2.3967 |
3.4817 |
2.4879 |
| 3.5550 |
1.1711 |
4.1502 |
N6 |
2.6007 |
3.4654 |
4.4459 |
1.1711 |
3.5550 |
| 4.5285 |
5.0627 |
N7 |
2.6007 |
3.4654 |
4.4459 |
3.5550 |
1.1711 |
4.5285 |
| 5.0627 |
H8 |
3.2652 |
1.9613 |
1.0173 |
4.1502 |
4.1502 |
5.0627 |
5.0627 |
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Maximum atom distance is 5.0627Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.492 |
|
C1 |
C4 |
N6 |
179.871 |
C1 |
C5 |
N7 |
179.871 |
|
C2 |
C1 |
C4 |
119.524 |
C2 |
C1 |
C5 |
119.524 |
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C4 |
C1 |
C5 |
120.951 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.212 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.