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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/6-31+G**
Point group is C3
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3654 |
|
0.0000 |
0.0000 |
0.3654 |
H2 |
0.0000 |
0.0000 |
1.4608 |
|
0.0000 |
0.0000 |
1.4608 |
N3 |
0.0000 |
1.3934 |
-0.0553 |
|
1.2540 |
0.6075 |
-0.0553 |
N4 |
1.2067 |
-0.6967 |
-0.0553 |
|
-1.1531 |
0.7823 |
-0.0553 |
N5 |
-1.2067 |
-0.6967 |
-0.0553 |
|
-0.1009 |
-1.3898 |
-0.0553 |
H6 |
0.8613 |
1.8455 |
0.2370 |
|
1.2854 |
1.5797 |
0.2370 |
H7 |
1.1676 |
-1.6687 |
0.2370 |
|
-2.0108 |
0.3233 |
0.2370 |
H8 |
-2.0289 |
-0.1769 |
0.2370 |
|
0.7254 |
-1.9031 |
0.2370 |
H9 |
-0.0615 |
1.4656 |
-1.0679 |
|
1.3458 |
0.5837 |
-1.0679 |
H10 |
1.3000 |
-0.6796 |
-1.0679 |
|
-1.1784 |
0.8737 |
-1.0679 |
H11 |
-1.2385 |
-0.7860 |
-1.0679 |
|
-0.1674 |
-1.4573 |
-1.0679 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.0955 |
1.4555 |
1.4555 |
1.4555 |
2.0407 |
2.0407 |
2.0407 |
2.0509 |
2.0509 |
2.0509 |
H2 |
1.0955 |
| 2.0592 |
2.0592 |
2.0592 |
2.3761 |
2.3761 |
2.3761 |
2.9234 |
2.9234 |
2.9234 |
N3 |
1.4555 |
2.0592 |
| 2.4135 |
2.4135 |
1.0157 |
3.2902 |
2.5822 |
1.0170 |
2.6482 |
2.7036 |
N4 |
1.4555 |
2.0592 |
2.4135 |
| 2.4135 |
2.5822 |
1.0157 |
3.2902 |
2.7036 |
1.0170 |
2.6482 |
N5 |
1.4555 |
2.0592 |
2.4135 |
2.4135 |
| 3.2902 |
2.5822 |
1.0157 |
2.6482 |
2.7036 |
1.0170 |
H6 |
2.0407 |
2.3761 |
1.0157 |
2.5822 |
3.2902 |
| 3.5275 |
3.5275 |
1.6427 |
2.8760 |
3.6107 |
H7 |
2.0407 |
2.3761 |
3.2902 |
1.0157 |
2.5822 |
3.5275 |
| 3.5275 |
3.6107 |
1.6427 |
2.8760 |
H8 |
2.0407 |
2.3761 |
2.5822 |
3.2902 |
1.0157 |
3.5275 |
3.5275 |
| 2.8760 |
3.6107 |
1.6427 |
H9 |
2.0509 |
2.9234 |
1.0170 |
2.7036 |
2.6482 |
1.6427 |
3.6107 |
2.8760 |
| 2.5408 |
2.5408 |
H10 |
2.0509 |
2.9234 |
2.6482 |
1.0170 |
2.7036 |
2.8760 |
1.6427 |
3.6107 |
2.5408 |
| 2.5408 |
H11 |
2.0509 |
2.9234 |
2.7036 |
2.6482 |
1.0170 |
3.6107 |
2.8760 |
1.6427 |
2.5408 |
2.5408 |
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Maximum atom distance is 3.6107Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N3 |
C1 |
N4 |
112.008 |
|
N3 |
C1 |
N5 |
112.008 |
N4 |
C1 |
N5 |
112.008 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H6 |
110.060 |
|
C1 |
N3 |
H9 |
110.836 |
C1 |
N4 |
H7 |
110.060 |
|
C1 |
N4 |
H10 |
110.836 |
C1 |
N5 |
H8 |
110.060 |
|
C1 |
N5 |
H11 |
110.836 |
H2 |
C1 |
N3 |
106.797 |
|
H2 |
C1 |
N4 |
106.797 |
H2 |
C1 |
N5 |
106.797 |
|
H6 |
N3 |
H9 |
107.823 |
H7 |
N4 |
H10 |
107.823 |
|
H8 |
N5 |
H11 |
107.823 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.