|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH7N3 (triaminomethane)
1A C3
1910171554
InChI=1S/CH7N3/c2-1(3)4/h1H,2-4H2 INChIKey=
HF/CEP-121G*
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3672 |
|
0.0000 |
-0.0000 |
-0.3672 |
| H2 |
0.0000 |
0.0000 |
1.4520 |
|
0.0000 |
-0.0000 |
-1.4520 |
| N3 |
0.0000 |
1.3956 |
-0.0574 |
|
-1.3954 |
0.0271 |
0.0574 |
| N4 |
1.2087 |
-0.6978 |
-0.0574 |
|
0.6742 |
-1.2220 |
0.0574 |
| N5 |
-1.2087 |
-0.6978 |
-0.0574 |
|
0.7212 |
1.1949 |
0.0574 |
| H6 |
0.8517 |
1.8341 |
0.2448 |
|
-1.8503 |
-0.8159 |
-0.2448 |
| H7 |
1.1625 |
-1.6546 |
0.2448 |
|
1.6317 |
-1.1944 |
-0.2448 |
| H8 |
-2.0142 |
-0.1795 |
0.2448 |
|
0.2186 |
2.0103 |
-0.2448 |
| H9 |
-0.0194 |
1.4558 |
-1.0615 |
|
-1.4551 |
0.0476 |
1.0615 |
| H10 |
1.2704 |
-0.7111 |
-1.0615 |
|
0.6863 |
-1.2840 |
1.0615 |
| H11 |
-1.2510 |
-0.7446 |
-1.0615 |
|
0.7688 |
1.2363 |
1.0615 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0848 |
1.4588 |
1.4588 |
1.4588 |
2.0259 |
2.0259 |
2.0259 |
2.0398 |
2.0398 |
2.0398 |
| H2 |
1.0848 |
| 2.0558 |
2.0558 |
2.0558 |
2.3551 |
2.3551 |
2.3551 |
2.9047 |
2.9047 |
2.9047 |
| N3 |
1.4588 |
2.0558 |
| 2.4173 |
2.4173 |
1.0044 |
3.2782 |
2.5747 |
1.0061 |
2.6572 |
2.6747 |
| N4 |
1.4588 |
2.0558 |
2.4173 |
| 2.4173 |
2.5747 |
1.0044 |
3.2782 |
2.6747 |
1.0061 |
2.6572 |
| N5 |
1.4588 |
2.0558 |
2.4173 |
2.4173 |
| 3.2782 |
2.5747 |
1.0044 |
2.6572 |
2.6747 |
1.0061 |
| H6 |
2.0259 |
2.3551 |
1.0044 |
2.5747 |
3.2782 |
| 3.5025 |
3.5025 |
1.6150 |
2.8913 |
3.5746 |
| H7 |
2.0259 |
2.3551 |
3.2782 |
1.0044 |
2.5747 |
3.5025 |
| 3.5025 |
3.5746 |
1.6150 |
2.8913 |
| H8 |
2.0259 |
2.3551 |
2.5747 |
3.2782 |
1.0044 |
3.5025 |
3.5025 |
| 2.8913 |
3.5746 |
1.6150 |
| H9 |
2.0398 |
2.9047 |
1.0061 |
2.6747 |
2.6572 |
1.6150 |
3.5746 |
2.8913 |
| 2.5217 |
2.5217 |
| H10 |
2.0398 |
2.9047 |
2.6572 |
1.0061 |
2.6747 |
2.8913 |
1.6150 |
3.5746 |
2.5217 |
| 2.5217 |
| H11 |
2.0398 |
2.9047 |
2.6747 |
2.6572 |
1.0061 |
3.5746 |
2.8913 |
1.6150 |
2.5217 |
2.5217 |
|
Maximum atom distance is 3.5746Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.895 |
|
N3 |
C1 |
N5 |
111.895 |
|
N4 |
C1 |
N5 |
111.895 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
109.271 |
|
C1 |
N3 |
H9 |
110.345 |
|
C1 |
N4 |
H7 |
109.271 |
|
C1 |
N4 |
H10 |
110.345 |
|
C1 |
N5 |
H8 |
109.271 |
|
C1 |
N5 |
H11 |
110.345 |
|
H2 |
C1 |
N3 |
106.923 |
|
H2 |
C1 |
N4 |
106.923 |
|
H2 |
C1 |
N5 |
106.923 |
|
H6 |
N3 |
H9 |
106.886 |
|
H7 |
N4 |
H10 |
106.886 |
|
H8 |
N5 |
H11 |
106.886 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.