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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/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0097 |
-0.0566 |
0.0000 |
|
-0.0568 |
0.0000 |
-0.0086 |
C2 |
-0.0097 |
1.2806 |
0.0000 |
|
1.2801 |
0.0000 |
-0.0336 |
N3 |
0.1414 |
2.4716 |
0.0000 |
|
2.4738 |
0.0000 |
0.0951 |
C4 |
-0.0097 |
-0.7607 |
1.2386 |
|
-0.7607 |
1.2386 |
0.0046 |
C5 |
-0.0097 |
-0.7607 |
-1.2386 |
|
-0.7607 |
-1.2386 |
0.0046 |
N6 |
-0.0097 |
-1.3326 |
2.2489 |
|
-1.3326 |
2.2489 |
0.0153 |
N7 |
-0.0097 |
-1.3326 |
-2.2489 |
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-1.3326 |
-2.2489 |
0.0153 |
H8 |
-0.6232 |
3.1398 |
0.0000 |
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3.1276 |
0.0000 |
-0.6820 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3372 |
2.5327 |
1.4248 |
1.4248 |
2.5857 |
2.5857 |
3.2548 |
C2 |
1.3372 |
|
1.2006 |
2.3876 |
2.3876 |
3.4476 |
3.4476 |
1.9579 |
N3 |
2.5327 |
1.2006 |
| 3.4648 |
3.4648 |
4.4218 |
4.4218 |
1.0155 |
C4 |
1.4248 |
2.3876 |
3.4648 |
| 2.4773 |
1.1609 |
3.5341 |
4.1382 |
C5 |
1.4248 |
2.3876 |
3.4648 |
2.4773 |
| 3.5341 |
1.1609 |
4.1382 |
N6 |
2.5857 |
3.4476 |
4.4218 |
1.1609 |
3.5341 |
| 4.4977 |
5.0435 |
N7 |
2.5857 |
3.4476 |
4.4218 |
3.5341 |
1.1609 |
4.4977 |
| 5.0435 |
H8 |
3.2548 |
1.9579 |
1.0155 |
4.1382 |
4.1382 |
5.0435 |
5.0435 |
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Maximum atom distance is 5.0435Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.770 |
|
C1 |
C4 |
N6 |
179.904 |
C1 |
C5 |
N7 |
179.904 |
|
C2 |
C1 |
C4 |
119.615 |
C2 |
C1 |
C5 |
119.615 |
|
C4 |
C1 |
C5 |
120.770 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.919 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.