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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=
B3LYP/SDD
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3728 |
|
0.0000 |
0.0000 |
0.3728 |
| H2 |
0.0000 |
0.0000 |
1.4689 |
|
0.0000 |
0.0000 |
1.4689 |
| N3 |
0.0000 |
1.4068 |
-0.0621 |
|
1.0261 |
0.9623 |
-0.0621 |
| N4 |
1.2183 |
-0.7034 |
-0.0621 |
|
-1.3465 |
0.4075 |
-0.0621 |
| N5 |
-1.2183 |
-0.7034 |
-0.0621 |
|
0.3204 |
-1.3698 |
-0.0621 |
| H6 |
0.8129 |
1.9365 |
0.2458 |
|
0.8564 |
1.9177 |
0.2458 |
| H7 |
1.2706 |
-1.6723 |
0.2458 |
|
-2.0890 |
-0.2171 |
0.2458 |
| H8 |
-2.0835 |
-0.2643 |
0.2458 |
|
1.2325 |
-1.7005 |
0.2458 |
| H9 |
-0.2216 |
1.5455 |
-1.0463 |
|
1.2789 |
0.8956 |
-1.0463 |
| H10 |
1.4493 |
-0.5809 |
-1.0463 |
|
-1.4151 |
0.6598 |
-1.0463 |
| H11 |
-1.2277 |
-0.9647 |
-1.0463 |
|
0.1362 |
-1.5554 |
-1.0463 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0961 |
1.4725 |
1.4725 |
1.4725 |
2.1041 |
2.1041 |
2.1041 |
2.1099 |
2.1099 |
2.1099 |
| H2 |
1.0961 |
| 2.0792 |
2.0792 |
2.0792 |
2.4304 |
2.4304 |
2.4304 |
2.9605 |
2.9605 |
2.9605 |
| N3 |
1.4725 |
2.0792 |
| 2.4366 |
2.4366 |
1.0180 |
3.3451 |
2.6886 |
1.0184 |
2.6495 |
2.8460 |
| N4 |
1.4725 |
2.0792 |
2.4366 |
| 2.4366 |
2.6886 |
1.0180 |
3.3451 |
2.8460 |
1.0184 |
2.6495 |
| N5 |
1.4725 |
2.0792 |
2.4366 |
2.4366 |
| 3.3451 |
2.6886 |
1.0180 |
2.6495 |
2.8460 |
1.0184 |
| H6 |
2.1041 |
2.4304 |
1.0180 |
2.6886 |
3.3451 |
| 3.6377 |
3.6377 |
1.7008 |
2.9004 |
3.7750 |
| H7 |
2.1041 |
2.4304 |
3.3451 |
1.0180 |
2.6886 |
3.6377 |
| 3.6377 |
3.7750 |
1.7008 |
2.9004 |
| H8 |
2.1041 |
2.4304 |
2.6886 |
3.3451 |
1.0180 |
3.6377 |
3.6377 |
| 2.9004 |
3.7750 |
1.7008 |
| H9 |
2.1099 |
2.9605 |
1.0184 |
2.8460 |
2.6495 |
1.7008 |
3.7750 |
2.9004 |
| 2.7043 |
2.7043 |
| H10 |
2.1099 |
2.9605 |
2.6495 |
1.0184 |
2.8460 |
2.9004 |
1.7008 |
3.7750 |
2.7043 |
| 2.7043 |
| H11 |
2.1099 |
2.9605 |
2.8460 |
2.6495 |
1.0184 |
3.7750 |
2.9004 |
1.7008 |
2.7043 |
2.7043 |
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Maximum atom distance is 3.7750Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.663 |
|
N3 |
C1 |
N5 |
111.663 |
|
N4 |
C1 |
N5 |
111.663 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
114.070 |
|
C1 |
N3 |
H9 |
114.560 |
|
C1 |
N4 |
H7 |
114.070 |
|
C1 |
N4 |
H10 |
114.560 |
|
C1 |
N5 |
H8 |
114.070 |
|
C1 |
N5 |
H11 |
114.560 |
|
H2 |
C1 |
N3 |
107.179 |
|
H2 |
C1 |
N4 |
107.179 |
|
H2 |
C1 |
N5 |
107.179 |
|
H6 |
N3 |
H9 |
113.278 |
|
H7 |
N4 |
H10 |
113.278 |
|
H8 |
N5 |
H11 |
113.278 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.