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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/LANL2DZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3729 |
|
0.0000 |
0.0000 |
0.3729 |
| H2 |
0.0000 |
0.0000 |
1.4691 |
|
0.0000 |
0.0000 |
1.4691 |
| N3 |
0.0000 |
1.4066 |
-0.0622 |
|
1.3736 |
0.3027 |
-0.0622 |
| N4 |
1.2181 |
-0.7033 |
-0.0622 |
|
-0.4246 |
-1.3409 |
-0.0622 |
| N5 |
-1.2181 |
-0.7033 |
-0.0622 |
|
-0.9490 |
1.0382 |
-0.0622 |
| H6 |
0.8123 |
1.9370 |
0.2459 |
|
2.0664 |
-0.3764 |
0.2459 |
| H7 |
1.2713 |
-1.6720 |
0.2459 |
|
-1.3592 |
-1.6013 |
0.2459 |
| H8 |
-2.0836 |
-0.2650 |
0.2459 |
|
-0.7072 |
1.9778 |
0.2459 |
| H9 |
-0.2232 |
1.5457 |
-1.0460 |
|
1.4615 |
0.5506 |
-1.0460 |
| H10 |
1.4502 |
-0.5796 |
-1.0460 |
|
-0.2539 |
-1.5410 |
-1.0460 |
| H11 |
-1.2270 |
-0.9661 |
-1.0460 |
|
-1.2075 |
0.9904 |
-1.0460 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0963 |
1.4723 |
1.4723 |
1.4723 |
2.1042 |
2.1042 |
2.1042 |
2.1100 |
2.1100 |
2.1100 |
| H2 |
1.0963 |
| 2.0793 |
2.0793 |
2.0793 |
2.4306 |
2.4306 |
2.4306 |
2.9605 |
2.9605 |
2.9605 |
| N3 |
1.4723 |
2.0793 |
| 2.4362 |
2.4362 |
1.0179 |
3.3449 |
2.6890 |
1.0183 |
2.6487 |
2.8466 |
| N4 |
1.4723 |
2.0793 |
2.4362 |
| 2.4362 |
2.6890 |
1.0179 |
3.3449 |
2.8466 |
1.0183 |
2.6487 |
| N5 |
1.4723 |
2.0793 |
2.4362 |
2.4362 |
| 3.3449 |
2.6890 |
1.0179 |
2.6487 |
2.8466 |
1.0183 |
| H6 |
2.1042 |
2.4306 |
1.0179 |
2.6890 |
3.3449 |
| 3.6380 |
3.6380 |
1.7013 |
2.8998 |
3.7757 |
| H7 |
2.1042 |
2.4306 |
3.3449 |
1.0179 |
2.6890 |
3.6380 |
| 3.6380 |
3.7757 |
1.7013 |
2.8998 |
| H8 |
2.1042 |
2.4306 |
2.6890 |
3.3449 |
1.0179 |
3.6380 |
3.6380 |
| 2.8998 |
3.7757 |
1.7013 |
| H9 |
2.1100 |
2.9605 |
1.0183 |
2.8466 |
2.6487 |
1.7013 |
3.7757 |
2.8998 |
| 2.7050 |
2.7050 |
| H10 |
2.1100 |
2.9605 |
2.6487 |
1.0183 |
2.8466 |
2.8998 |
1.7013 |
3.7757 |
2.7050 |
| 2.7050 |
| H11 |
2.1100 |
2.9605 |
2.8466 |
2.6487 |
1.0183 |
3.7757 |
2.8998 |
1.7013 |
2.7050 |
2.7050 |
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Maximum atom distance is 3.7757Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.654 |
|
N3 |
C1 |
N5 |
111.654 |
|
N4 |
C1 |
N5 |
111.654 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
114.101 |
|
C1 |
N3 |
H9 |
114.585 |
|
C1 |
N4 |
H7 |
114.101 |
|
C1 |
N4 |
H10 |
114.585 |
|
C1 |
N5 |
H8 |
114.101 |
|
C1 |
N5 |
H11 |
114.585 |
|
H2 |
C1 |
N3 |
107.188 |
|
H2 |
C1 |
N4 |
107.188 |
|
H2 |
C1 |
N5 |
107.188 |
|
H6 |
N3 |
H9 |
113.337 |
|
H7 |
N4 |
H10 |
113.337 |
|
H8 |
N5 |
H11 |
113.337 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.