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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=
TPSSh/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.0110 |
-0.0603 |
0.0000 |
|
0.0011 |
-0.0603 |
-0.0110 |
C2 |
-0.0110 |
1.2863 |
0.0000 |
|
-0.0235 |
1.2861 |
-0.0110 |
N3 |
0.1489 |
2.4839 |
0.0000 |
|
-0.0454 |
2.4835 |
0.1489 |
C4 |
-0.0110 |
-0.7638 |
1.2442 |
|
1.2580 |
-0.7410 |
-0.0110 |
C5 |
-0.0110 |
-0.7638 |
-1.2442 |
|
-1.2301 |
-0.7864 |
-0.0110 |
N6 |
-0.0110 |
-1.3375 |
2.2613 |
|
2.2854 |
-1.2960 |
-0.0110 |
N7 |
-0.0110 |
-1.3375 |
-2.2613 |
|
-2.2365 |
-1.3786 |
-0.0110 |
H8 |
-0.6257 |
3.1479 |
0.0000 |
|
-0.0575 |
3.1473 |
-0.6257 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
C4 |
C5 |
N6 |
N7 |
H8 |
C1 |
|
1.3466 |
2.5493 |
1.4294 |
1.4294 |
2.5971 |
2.5971 |
3.2666 |
C2 |
1.3466 |
|
1.2083 |
2.3981 |
2.3981 |
3.4638 |
3.4638 |
1.9605 |
N3 |
2.5493 |
1.2083 |
| 3.4816 |
3.4816 |
4.4433 |
4.4433 |
1.0202 |
C4 |
1.4294 |
2.3981 |
3.4816 |
| 2.4885 |
1.1677 |
3.5522 |
4.1506 |
C5 |
1.4294 |
2.3981 |
3.4816 |
2.4885 |
| 3.5522 |
1.1677 |
4.1506 |
N6 |
2.5971 |
3.4638 |
4.4433 |
1.1677 |
3.5522 |
| 4.5227 |
5.0607 |
N7 |
2.5971 |
3.4638 |
4.4433 |
3.5522 |
1.1677 |
4.5227 |
| 5.0607 |
H8 |
3.2666 |
1.9605 |
1.0202 |
4.1506 |
4.1506 |
5.0607 |
5.0607 |
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Maximum atom distance is 5.0607Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
172.399 |
|
C1 |
C4 |
N6 |
179.941 |
C1 |
C5 |
N7 |
179.941 |
|
C2 |
C1 |
C4 |
119.484 |
C2 |
C1 |
C5 |
119.484 |
|
C4 |
C1 |
C5 |
121.032 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
N3 |
H8 |
123.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.