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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 CH7N3 (triaminomethane)
1A C3
1910171554
InChI=1S/CH7N3/c2-1(3)4/h1H,2-4H2 INChIKey=
B3PW91/6-31G**
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3634 |
|
0.0000 |
0.0000 |
0.3634 |
| H2 |
0.0000 |
0.0000 |
1.4616 |
|
0.0000 |
0.0000 |
1.4616 |
| N3 |
0.0000 |
1.3955 |
-0.0543 |
|
1.3954 |
-0.0177 |
-0.0543 |
| N4 |
1.2086 |
-0.6978 |
-0.0543 |
|
-0.6824 |
1.2173 |
-0.0543 |
| N5 |
-1.2086 |
-0.6978 |
-0.0543 |
|
-0.7130 |
-1.1996 |
-0.0543 |
| H6 |
0.8755 |
1.8246 |
0.2384 |
|
1.8355 |
0.8523 |
0.2384 |
| H7 |
1.1424 |
-1.6705 |
0.2384 |
|
-1.6558 |
1.1635 |
0.2384 |
| H8 |
-2.0179 |
-0.1541 |
0.2384 |
|
-0.1797 |
-2.0157 |
0.2384 |
| H9 |
-0.0131 |
1.4416 |
-1.0725 |
|
1.4414 |
-0.0314 |
-1.0725 |
| H10 |
1.2550 |
-0.7095 |
-1.0725 |
|
-0.6935 |
1.2639 |
-1.0725 |
| H11 |
-1.2420 |
-0.7322 |
-1.0725 |
|
-0.7479 |
-1.2326 |
-1.0725 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0982 |
1.4567 |
1.4567 |
1.4567 |
2.0276 |
2.0276 |
2.0276 |
2.0348 |
2.0348 |
2.0348 |
| H2 |
1.0982 |
| 2.0604 |
2.0604 |
2.0604 |
2.3647 |
2.3647 |
2.3647 |
2.9155 |
2.9155 |
2.9155 |
| N3 |
1.4567 |
2.0604 |
| 2.4171 |
2.4171 |
1.0179 |
3.2850 |
2.5610 |
1.0193 |
2.6538 |
2.6657 |
| N4 |
1.4567 |
2.0604 |
2.4171 |
| 2.4171 |
2.5610 |
1.0179 |
3.2850 |
2.6657 |
1.0193 |
2.6538 |
| N5 |
1.4567 |
2.0604 |
2.4171 |
2.4171 |
| 3.2850 |
2.5610 |
1.0179 |
2.6538 |
2.6657 |
1.0193 |
| H6 |
2.0276 |
2.3647 |
1.0179 |
2.5610 |
3.2850 |
| 3.5052 |
3.5052 |
1.6293 |
2.8782 |
3.5691 |
| H7 |
2.0276 |
2.3647 |
3.2850 |
1.0179 |
2.5610 |
3.5052 |
| 3.5052 |
3.5691 |
1.6293 |
2.8782 |
| H8 |
2.0276 |
2.3647 |
2.5610 |
3.2850 |
1.0179 |
3.5052 |
3.5052 |
| 2.8782 |
3.5691 |
1.6293 |
| H9 |
2.0348 |
2.9155 |
1.0193 |
2.6657 |
2.6538 |
1.6293 |
3.5691 |
2.8782 |
| 2.4971 |
2.4971 |
| H10 |
2.0348 |
2.9155 |
2.6538 |
1.0193 |
2.6657 |
2.8782 |
1.6293 |
3.5691 |
2.4971 |
| 2.4971 |
| H11 |
2.0348 |
2.9155 |
2.6657 |
2.6538 |
1.0193 |
3.5691 |
2.8782 |
1.6293 |
2.4971 |
2.4971 |
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Maximum atom distance is 3.5691Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
112.127 |
|
N3 |
C1 |
N5 |
112.127 |
|
N4 |
C1 |
N5 |
112.127 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.744 |
|
C1 |
N3 |
H9 |
109.255 |
|
C1 |
N4 |
H7 |
108.744 |
|
C1 |
N4 |
H10 |
109.255 |
|
C1 |
N5 |
H8 |
108.744 |
|
C1 |
N5 |
H11 |
109.255 |
|
H2 |
C1 |
N3 |
106.663 |
|
H2 |
C1 |
N4 |
106.663 |
|
H2 |
C1 |
N5 |
106.663 |
|
H6 |
N3 |
H9 |
106.213 |
|
H7 |
N4 |
H10 |
106.213 |
|
H8 |
N5 |
H11 |
106.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.