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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=
PBEPBE/Def2TZVPP
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3600 |
|
-0.0000 |
-0.0000 |
0.3600 |
| H2 |
0.0000 |
0.0000 |
1.4621 |
|
-0.0000 |
-0.0000 |
1.4621 |
| N3 |
0.0000 |
1.4030 |
-0.0548 |
|
-0.0292 |
-1.4027 |
-0.0548 |
| N4 |
1.2150 |
-0.7015 |
-0.0548 |
|
1.2294 |
0.6760 |
-0.0548 |
| N5 |
-1.2150 |
-0.7015 |
-0.0548 |
|
-1.2001 |
0.7267 |
-0.0548 |
| H6 |
0.8619 |
1.8591 |
0.2509 |
|
0.8230 |
-1.8766 |
0.2509 |
| H7 |
1.1791 |
-1.6759 |
0.2509 |
|
1.2137 |
1.6510 |
0.2509 |
| H8 |
-2.0409 |
-0.1831 |
0.2509 |
|
-2.0367 |
0.2256 |
0.2509 |
| H9 |
-0.0345 |
1.4717 |
-1.0744 |
|
-0.0652 |
-1.4706 |
-1.0744 |
| H10 |
1.2918 |
-0.7059 |
-1.0744 |
|
1.3062 |
0.6789 |
-1.0744 |
| H11 |
-1.2572 |
-0.7657 |
-1.0744 |
|
-1.2410 |
0.7918 |
-1.0744 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.1021 |
1.4630 |
1.4630 |
1.4630 |
2.0520 |
2.0520 |
2.0520 |
2.0554 |
2.0554 |
2.0554 |
| H2 |
1.1021 |
| 2.0663 |
2.0663 |
2.0663 |
2.3804 |
2.3804 |
2.3804 |
2.9327 |
2.9327 |
2.9327 |
| N3 |
1.4630 |
2.0663 |
| 2.4300 |
2.4300 |
1.0219 |
3.3111 |
2.6028 |
1.0225 |
2.6750 |
2.7062 |
| N4 |
1.4630 |
2.0663 |
2.4300 |
| 2.4300 |
2.6028 |
1.0219 |
3.3111 |
2.7062 |
1.0225 |
2.6750 |
| N5 |
1.4630 |
2.0663 |
2.4300 |
2.4300 |
| 3.3111 |
2.6028 |
1.0219 |
2.6750 |
2.7062 |
1.0225 |
| H6 |
2.0520 |
2.3804 |
1.0219 |
2.6028 |
3.3111 |
| 3.5492 |
3.5492 |
1.6462 |
2.9190 |
3.6245 |
| H7 |
2.0520 |
2.3804 |
3.3111 |
1.0219 |
2.6028 |
3.5492 |
| 3.5492 |
3.6245 |
1.6462 |
2.9190 |
| H8 |
2.0520 |
2.3804 |
2.6028 |
3.3111 |
1.0219 |
3.5492 |
3.5492 |
| 2.9190 |
3.6245 |
1.6462 |
| H9 |
2.0554 |
2.9327 |
1.0225 |
2.7062 |
2.6750 |
1.6462 |
3.6245 |
2.9190 |
| 2.5497 |
2.5497 |
| H10 |
2.0554 |
2.9327 |
2.6750 |
1.0225 |
2.7062 |
2.9190 |
1.6462 |
3.6245 |
2.5497 |
| 2.5497 |
| H11 |
2.0554 |
2.9327 |
2.7062 |
2.6750 |
1.0225 |
3.6245 |
2.9190 |
1.6462 |
2.5497 |
2.5497 |
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Maximum atom distance is 3.6245Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
112.296 |
|
N3 |
C1 |
N5 |
112.296 |
|
N4 |
C1 |
N5 |
112.296 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
110.070 |
|
C1 |
N3 |
H9 |
110.316 |
|
C1 |
N4 |
H7 |
110.070 |
|
C1 |
N4 |
H10 |
110.316 |
|
C1 |
N5 |
H8 |
110.070 |
|
C1 |
N5 |
H11 |
110.316 |
|
H2 |
C1 |
N3 |
106.473 |
|
H2 |
C1 |
N4 |
106.473 |
|
H2 |
C1 |
N5 |
106.473 |
|
H6 |
N3 |
H9 |
107.265 |
|
H7 |
N4 |
H10 |
107.265 |
|
H8 |
N5 |
H11 |
107.265 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.