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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 HCCN (cyanomethylene)
3A" CS
1910171554
InChI=1S/C2HN/c1-2-3/h1H INChIKey=SZICEGNEOSKVLO-UHFFFAOYSA-N
MP2=FULL/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.2779 |
-1.2268 |
0.0000 |
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-1.1775 |
-0.4425 |
0.0000 |
C2 |
0.0000 |
0.1225 |
0.0000 |
|
0.1213 |
0.0167 |
0.0000 |
N3 |
0.1934 |
1.2502 |
0.0000 |
|
1.2122 |
0.3620 |
0.0000 |
H4 |
0.3138 |
-2.1255 |
0.0000 |
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-2.1484 |
0.0211 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
C1 |
|
1.3776 |
2.5214 |
1.0760 |
C2 |
1.3776 |
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1.1442 |
2.2698 |
N3 |
2.5214 |
1.1442 |
| 3.3778 |
H4 |
1.0760 |
2.2698 |
3.3778 |
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Maximum atom distance is 3.3778Å
between atoms N3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
178.092 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H4 |
135.005 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.