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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=
wB97X-D/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0040 |
-0.0599 |
0.0000 |
|
0.0009 |
-0.0599 |
-0.0040 |
C2 |
-0.0040 |
1.2813 |
0.0000 |
|
-0.0189 |
1.2811 |
-0.0040 |
N3 |
0.1221 |
2.4797 |
0.0000 |
|
-0.0366 |
2.4794 |
0.1221 |
C4 |
-0.0040 |
-0.7639 |
1.2470 |
|
1.2581 |
-0.7454 |
-0.0040 |
C5 |
-0.0040 |
-0.7639 |
-1.2470 |
|
-1.2356 |
-0.7822 |
-0.0040 |
N6 |
-0.0040 |
-1.3289 |
2.2600 |
|
2.2794 |
-1.2955 |
-0.0040 |
N7 |
-0.0040 |
-1.3289 |
-2.2600 |
|
-2.2402 |
-1.3621 |
-0.0040 |
H8 |
-0.7019 |
3.0860 |
0.0000 |
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-0.0455 |
3.0856 |
-0.7019 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3412 |
2.5427 |
1.4320 |
1.4320 |
2.5919 |
2.5919 |
3.2224 |
C2 |
1.3412 |
|
1.2050 |
2.3953 |
2.3953 |
3.4527 |
3.4527 |
1.9350 |
N3 |
2.5427 |
1.2050 |
| 3.4773 |
3.4773 |
4.4305 |
4.4305 |
1.0230 |
C4 |
1.4320 |
2.3953 |
3.4773 |
| 2.4940 |
1.1600 |
3.5522 |
4.1065 |
C5 |
1.4320 |
2.3953 |
3.4773 |
2.4940 |
| 3.5522 |
1.1600 |
4.1065 |
N6 |
2.5919 |
3.4527 |
4.4305 |
1.1600 |
3.5522 |
| 4.5200 |
5.0086 |
N7 |
2.5919 |
3.4527 |
4.4305 |
3.5522 |
1.1600 |
4.5200 |
| 5.0086 |
H8 |
3.2224 |
1.9350 |
1.0230 |
4.1065 |
4.1065 |
5.0086 |
5.0086 |
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Maximum atom distance is 5.0086Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
173.995 |
|
C1 |
C4 |
N6 |
179.706 |
C1 |
C5 |
N7 |
179.706 |
|
C2 |
C1 |
C4 |
119.446 |
C2 |
C1 |
C5 |
119.446 |
|
C4 |
C1 |
C5 |
121.108 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
120.342 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.