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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=
CCD/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0066 |
-0.0508 |
0.0000 |
|
0.0000 |
-0.0066 |
-0.0508 |
C2 |
-0.0066 |
1.2861 |
0.0000 |
|
0.0000 |
-0.0066 |
1.2861 |
N3 |
0.1336 |
2.4923 |
0.0000 |
|
-0.0009 |
0.1336 |
2.4923 |
C4 |
-0.0066 |
-0.7651 |
1.2490 |
|
1.2490 |
0.0022 |
-0.7651 |
C5 |
-0.0066 |
-0.7651 |
-1.2490 |
|
-1.2490 |
-0.0153 |
-0.7651 |
N6 |
-0.0066 |
-1.3407 |
2.2626 |
|
2.2625 |
0.0093 |
-1.3407 |
N7 |
-0.0066 |
-1.3407 |
-2.2626 |
|
-2.2625 |
-0.0224 |
-1.3407 |
H8 |
-0.6852 |
3.0940 |
0.0000 |
|
0.0048 |
-0.6851 |
3.0940 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3369 |
2.5470 |
1.4389 |
1.4389 |
2.6044 |
2.6044 |
3.2172 |
C2 |
1.3369 |
|
1.2143 |
2.4016 |
2.4016 |
3.4669 |
3.4669 |
1.9311 |
N3 |
2.5470 |
1.2143 |
| 3.4915 |
3.4915 |
4.4532 |
4.4532 |
1.0161 |
C4 |
1.4389 |
2.4016 |
3.4915 |
| 2.4981 |
1.1656 |
3.5585 |
4.1126 |
C5 |
1.4389 |
2.4016 |
3.4915 |
2.4981 |
| 3.5585 |
1.1656 |
4.1126 |
N6 |
2.6044 |
3.4669 |
4.4532 |
1.1656 |
3.5585 |
| 4.5251 |
5.0246 |
N7 |
2.6044 |
3.4669 |
4.4532 |
3.5585 |
1.1656 |
4.5251 |
| 5.0246 |
H8 |
3.2172 |
1.9311 |
1.0161 |
4.1126 |
4.1126 |
5.0246 |
5.0246 |
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Maximum atom distance is 5.0246Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.370 |
|
C1 |
C4 |
N6 |
179.829 |
C1 |
C5 |
N7 |
179.829 |
|
C2 |
C1 |
C4 |
119.765 |
C2 |
C1 |
C5 |
119.765 |
|
C4 |
C1 |
C5 |
120.471 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
119.683 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.