|
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=
QCISD/6-31G*
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3688 |
|
0.0000 |
0.0000 |
0.3688 |
| H2 |
0.0000 |
0.0000 |
1.4666 |
|
0.0000 |
0.0000 |
1.4666 |
| N3 |
0.0000 |
1.3985 |
-0.0561 |
|
-0.8774 |
1.0890 |
-0.0561 |
| N4 |
1.2111 |
-0.6992 |
-0.0561 |
|
1.3818 |
0.2154 |
-0.0561 |
| N5 |
-1.2111 |
-0.6992 |
-0.0561 |
|
-0.5044 |
-1.3044 |
-0.0561 |
| H6 |
0.8785 |
1.8258 |
0.2457 |
|
-0.4614 |
1.9729 |
0.2457 |
| H7 |
1.1419 |
-1.6737 |
0.2457 |
|
1.9393 |
-0.5868 |
0.2457 |
| H8 |
-2.0204 |
-0.1521 |
0.2457 |
|
-1.4779 |
-1.3861 |
0.2457 |
| H9 |
0.0110 |
1.4313 |
-1.0796 |
|
-0.8895 |
1.1214 |
-1.0796 |
| H10 |
1.2341 |
-0.7252 |
-1.0796 |
|
1.4159 |
0.2096 |
-1.0796 |
| H11 |
-1.2451 |
-0.7062 |
-1.0796 |
|
-0.5265 |
-1.3310 |
-1.0796 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0978 |
1.4616 |
1.4616 |
1.4616 |
2.0299 |
2.0299 |
2.0299 |
2.0364 |
2.0364 |
2.0364 |
| H2 |
1.0978 |
| 2.0674 |
2.0674 |
2.0674 |
2.3655 |
2.3655 |
2.3655 |
2.9210 |
2.9210 |
2.9210 |
| N3 |
1.4616 |
2.0674 |
| 2.4223 |
2.4223 |
1.0225 |
3.2914 |
2.5647 |
1.0241 |
2.6609 |
2.6509 |
| N4 |
1.4616 |
2.0674 |
2.4223 |
| 2.4223 |
2.5647 |
1.0225 |
3.2914 |
2.6509 |
1.0241 |
2.6609 |
| N5 |
1.4616 |
2.0674 |
2.4223 |
2.4223 |
| 3.2914 |
2.5647 |
1.0225 |
2.6609 |
2.6509 |
1.0241 |
| H6 |
2.0299 |
2.3655 |
1.0225 |
2.5647 |
3.2914 |
| 3.5094 |
3.5094 |
1.6324 |
2.8966 |
3.5605 |
| H7 |
2.0299 |
2.3655 |
3.2914 |
1.0225 |
2.5647 |
3.5094 |
| 3.5094 |
3.5605 |
1.6324 |
2.8966 |
| H8 |
2.0299 |
2.3655 |
2.5647 |
3.2914 |
1.0225 |
3.5094 |
3.5094 |
| 2.8966 |
3.5605 |
1.6324 |
| H9 |
2.0364 |
2.9210 |
1.0241 |
2.6509 |
2.6609 |
1.6324 |
3.5605 |
2.8966 |
| 2.4792 |
2.4792 |
| H10 |
2.0364 |
2.9210 |
2.6609 |
1.0241 |
2.6509 |
2.8966 |
1.6324 |
3.5605 |
2.4792 |
| 2.4792 |
| H11 |
2.0364 |
2.9210 |
2.6509 |
2.6609 |
1.0241 |
3.5605 |
2.8966 |
1.6324 |
2.4792 |
2.4792 |
|
Maximum atom distance is 3.5605Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.915 |
|
N3 |
C1 |
N5 |
111.915 |
|
N4 |
C1 |
N5 |
111.916 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.303 |
|
C1 |
N3 |
H9 |
108.737 |
|
C1 |
N4 |
H7 |
108.303 |
|
C1 |
N4 |
H10 |
108.737 |
|
C1 |
N5 |
H8 |
108.303 |
|
C1 |
N5 |
H11 |
108.737 |
|
H2 |
C1 |
N3 |
106.900 |
|
H2 |
C1 |
N4 |
106.900 |
|
H2 |
C1 |
N5 |
106.900 |
|
H6 |
N3 |
H9 |
105.807 |
|
H7 |
N4 |
H10 |
105.806 |
|
H8 |
N5 |
H11 |
105.807 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.