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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 CH(CN)3 (tricyanomethane)
1A1 C3V
1910171554
nChI=1S/C4HN3/c5-1-4(2-6)3-7/h4H INChIKey=HFWIMJHBCIGYFH-UHFFFAOYSA-N
HF/6-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5029 |
|
0.0000 |
0.0000 |
0.5029 |
H2 |
0.0000 |
0.0000 |
1.5903 |
|
0.0000 |
0.0000 |
1.5903 |
C3 |
0.0000 |
1.4011 |
0.0568 |
|
-0.1846 |
1.3889 |
0.0568 |
C4 |
1.2134 |
-0.7006 |
0.0568 |
|
1.2951 |
-0.5346 |
0.0568 |
C5 |
-1.2134 |
-0.7006 |
0.0568 |
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-1.1105 |
-0.8543 |
0.0568 |
N6 |
0.0000 |
2.4971 |
-0.2681 |
|
-0.3290 |
2.4753 |
-0.2681 |
N7 |
2.1626 |
-1.2486 |
-0.2681 |
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2.3082 |
-0.9527 |
-0.2681 |
N8 |
-2.1626 |
-1.2486 |
-0.2681 |
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-1.9792 |
-1.5226 |
-0.2681 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
C1 |
|
1.0873 |
1.4704 |
1.4704 |
1.4704 |
2.6134 |
2.6134 |
2.6134 |
H2 |
1.0873 |
| 2.0772 |
2.0772 |
2.0772 |
3.1127 |
3.1127 |
3.1127 |
C3 |
1.4704 |
2.0772 |
| 2.4268 |
2.4268 |
1.1431 |
3.4355 |
3.4355 |
C4 |
1.4704 |
2.0772 |
2.4268 |
| 2.4268 |
3.4355 |
1.1431 |
3.4355 |
C5 |
1.4704 |
2.0772 |
2.4268 |
2.4268 |
| 3.4355 |
3.4355 |
1.1431 |
N6 |
2.6134 |
3.1127 |
1.1431 |
3.4355 |
3.4355 |
| 4.3251 |
4.3251 |
N7 |
2.6134 |
3.1127 |
3.4355 |
1.1431 |
3.4355 |
4.3251 |
| 4.3251 |
N8 |
2.6134 |
3.1127 |
3.4355 |
3.4355 |
1.1431 |
4.3251 |
4.3251 |
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Maximum atom distance is 4.3251Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
N6 |
178.845 |
|
C1 |
C4 |
N7 |
178.845 |
C1 |
C5 |
N8 |
178.845 |
|
C3 |
C1 |
C4 |
111.216 |
C3 |
C1 |
C5 |
111.216 |
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C4 |
C1 |
C5 |
111.216 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
H2 |
C1 |
C3 |
107.664 |
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H2 |
C1 |
C4 |
107.664 |
H2 |
C1 |
C5 |
107.664 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.