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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
PM3
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5357 |
|
0.0000 |
0.0000 |
0.5357 |
| H2 |
0.0000 |
0.0000 |
1.6591 |
|
0.0000 |
0.0000 |
1.6591 |
| C3 |
0.0000 |
1.3831 |
0.0681 |
|
1.3351 |
0.3614 |
0.0681 |
| C4 |
1.1978 |
-0.6916 |
0.0681 |
|
-0.9806 |
0.9755 |
0.0681 |
| C5 |
-1.1978 |
-0.6916 |
0.0681 |
|
-0.3545 |
-1.3369 |
0.0681 |
| N6 |
0.0000 |
2.4836 |
-0.2905 |
|
2.3973 |
0.6490 |
-0.2905 |
| N7 |
2.1509 |
-1.2418 |
-0.2905 |
|
-1.7607 |
1.7516 |
-0.2905 |
| N8 |
-2.1509 |
-1.2418 |
-0.2905 |
|
-0.6366 |
-2.4006 |
-0.2905 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
N6 |
N7 |
N8 |
| C1 |
|
1.1234 |
1.4601 |
1.4601 |
1.4601 |
2.6174 |
2.6174 |
2.6174 |
| H2 |
1.1234 |
| 2.1082 |
2.1082 |
2.1082 |
3.1574 |
3.1574 |
3.1574 |
| C3 |
1.4601 |
2.1082 |
| 2.3957 |
2.3957 |
1.1574 |
3.4125 |
3.4125 |
| C4 |
1.4601 |
2.1082 |
2.3957 |
| 2.3957 |
3.4125 |
1.1574 |
3.4125 |
| C5 |
1.4601 |
2.1082 |
2.3957 |
2.3957 |
| 3.4125 |
3.4125 |
1.1574 |
| N6 |
2.6174 |
3.1574 |
1.1574 |
3.4125 |
3.4125 |
| 4.3017 |
4.3017 |
| N7 |
2.6174 |
3.1574 |
3.4125 |
1.1574 |
3.4125 |
4.3017 |
| 4.3017 |
| N8 |
2.6174 |
3.1574 |
3.4125 |
3.4125 |
1.1574 |
4.3017 |
4.3017 |
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Maximum atom distance is 4.3017Å
between atoms N7 and N8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N6 |
179.366 |
|
C1 |
C4 |
N7 |
179.366 |
|
C1 |
C5 |
N8 |
179.366 |
|
C3 |
C1 |
C4 |
110.250 |
|
C3 |
C1 |
C5 |
110.250 |
|
C4 |
C1 |
C5 |
110.250 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
108.680 |
|
H2 |
C1 |
C4 |
108.680 |
|
H2 |
C1 |
C5 |
108.680 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.