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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=
wB97X-D/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 |
0.3649 |
|
-0.0000 |
-0.0000 |
0.3649 |
| H2 |
0.0000 |
0.0000 |
1.4607 |
|
-0.0000 |
-0.0000 |
1.4607 |
| N3 |
0.0000 |
1.3950 |
-0.0550 |
|
-1.3944 |
-0.0434 |
-0.0550 |
| N4 |
1.2081 |
-0.6975 |
-0.0550 |
|
0.6596 |
1.2293 |
-0.0550 |
| N5 |
-1.2081 |
-0.6975 |
-0.0550 |
|
0.7348 |
-1.1859 |
-0.0550 |
| H6 |
0.8730 |
1.8262 |
0.2418 |
|
-1.8525 |
0.8158 |
0.2418 |
| H7 |
1.1450 |
-1.6692 |
0.2418 |
|
1.6328 |
1.1964 |
0.2418 |
| H8 |
-2.0181 |
-0.1570 |
0.2418 |
|
0.2197 |
-2.0122 |
0.2418 |
| H9 |
-0.0102 |
1.4406 |
-1.0736 |
|
-1.4396 |
-0.0551 |
-1.0736 |
| H10 |
1.2527 |
-0.7114 |
-1.0736 |
|
0.6721 |
1.2742 |
-1.0736 |
| H11 |
-1.2425 |
-0.7292 |
-1.0736 |
|
0.7675 |
-1.2192 |
-1.0736 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0958 |
1.4569 |
1.4569 |
1.4569 |
2.0279 |
2.0279 |
2.0279 |
2.0358 |
2.0358 |
2.0358 |
| H2 |
1.0958 |
| 2.0600 |
2.0600 |
2.0600 |
2.3629 |
2.3629 |
2.3629 |
2.9151 |
2.9151 |
2.9151 |
| N3 |
1.4569 |
2.0600 |
| 2.4163 |
2.4163 |
1.0179 |
3.2846 |
2.5631 |
1.0196 |
2.6540 |
2.6633 |
| N4 |
1.4569 |
2.0600 |
2.4163 |
| 2.4163 |
2.5631 |
1.0179 |
3.2846 |
2.6633 |
1.0196 |
2.6540 |
| N5 |
1.4569 |
2.0600 |
2.4163 |
2.4163 |
| 3.2846 |
2.5631 |
1.0179 |
2.6540 |
2.6633 |
1.0196 |
| H6 |
2.0279 |
2.3629 |
1.0179 |
2.5631 |
3.2846 |
| 3.5060 |
3.5060 |
1.6306 |
2.8834 |
3.5687 |
| H7 |
2.0279 |
2.3629 |
3.2846 |
1.0179 |
2.5631 |
3.5060 |
| 3.5060 |
3.5687 |
1.6306 |
2.8834 |
| H8 |
2.0279 |
2.3629 |
2.5631 |
3.2846 |
1.0179 |
3.5060 |
3.5060 |
| 2.8834 |
3.5687 |
1.6306 |
| H9 |
2.0358 |
2.9151 |
1.0196 |
2.6633 |
2.6540 |
1.6306 |
3.5687 |
2.8834 |
| 2.4952 |
2.4952 |
| H10 |
2.0358 |
2.9151 |
2.6540 |
1.0196 |
2.6633 |
2.8834 |
1.6306 |
3.5687 |
2.4952 |
| 2.4952 |
| H11 |
2.0358 |
2.9151 |
2.6633 |
2.6540 |
1.0196 |
3.5687 |
2.8834 |
1.6306 |
2.4952 |
2.4952 |
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Maximum atom distance is 3.5687Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
112.048 |
|
N3 |
C1 |
N5 |
112.048 |
|
N4 |
C1 |
N5 |
112.048 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.758 |
|
C1 |
N3 |
H9 |
109.311 |
|
C1 |
N4 |
H7 |
108.758 |
|
C1 |
N4 |
H10 |
109.311 |
|
C1 |
N5 |
H8 |
108.758 |
|
C1 |
N5 |
H11 |
109.311 |
|
H2 |
C1 |
N3 |
106.752 |
|
H2 |
C1 |
N4 |
106.752 |
|
H2 |
C1 |
N5 |
106.752 |
|
H6 |
N3 |
H9 |
106.316 |
|
H7 |
N4 |
H10 |
106.316 |
|
H8 |
N5 |
H11 |
106.316 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.