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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=
MP2/CEP-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 |
0.3749 |
|
-0.0000 |
-0.0000 |
0.3749 |
| H2 |
0.0000 |
0.0000 |
1.4829 |
|
-0.0000 |
-0.0000 |
1.4829 |
| N3 |
0.0000 |
1.4350 |
-0.0628 |
|
-0.2850 |
-1.4065 |
-0.0628 |
| N4 |
1.2428 |
-0.7175 |
-0.0628 |
|
1.3605 |
0.4564 |
-0.0628 |
| N5 |
-1.2428 |
-0.7175 |
-0.0628 |
|
-1.0755 |
0.9501 |
-0.0628 |
| H6 |
0.8244 |
1.9507 |
0.2692 |
|
0.4205 |
-2.0756 |
0.2692 |
| H7 |
1.2772 |
-1.6893 |
0.2692 |
|
1.5872 |
1.4019 |
0.2692 |
| H8 |
-2.1015 |
-0.2614 |
0.2692 |
|
-2.0077 |
0.6736 |
0.2692 |
| H9 |
-0.1443 |
1.5575 |
-1.0740 |
|
-0.4507 |
-1.4978 |
-1.0740 |
| H10 |
1.4210 |
-0.6538 |
-1.0740 |
|
1.5225 |
0.3585 |
-1.0740 |
| H11 |
-1.2767 |
-0.9037 |
-1.0740 |
|
-1.0718 |
1.1393 |
-1.0740 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.1080 |
1.5003 |
1.5003 |
1.5003 |
2.1204 |
2.1204 |
2.1204 |
2.1321 |
2.1321 |
2.1321 |
| H2 |
1.1080 |
| 2.1092 |
2.1092 |
2.1092 |
2.4409 |
2.4409 |
2.4409 |
2.9974 |
2.9974 |
2.9974 |
| N3 |
1.5003 |
2.1092 |
| 2.4856 |
2.4856 |
1.0275 |
3.3916 |
2.7212 |
1.0288 |
2.7212 |
2.8499 |
| N4 |
1.5003 |
2.1092 |
2.4856 |
| 2.4856 |
2.7212 |
1.0275 |
3.3916 |
2.8499 |
1.0288 |
2.7212 |
| N5 |
1.5003 |
2.1092 |
2.4856 |
2.4856 |
| 3.3916 |
2.7212 |
1.0275 |
2.7212 |
2.8499 |
1.0288 |
| H6 |
2.1204 |
2.4409 |
1.0275 |
2.7212 |
3.3916 |
| 3.6680 |
3.6680 |
1.7021 |
2.9906 |
3.7903 |
| H7 |
2.1204 |
2.4409 |
3.3916 |
1.0275 |
2.7212 |
3.6680 |
| 3.6680 |
3.7903 |
1.7021 |
2.9906 |
| H8 |
2.1204 |
2.4409 |
2.7212 |
3.3916 |
1.0275 |
3.6680 |
3.6680 |
| 2.9906 |
3.7903 |
1.7021 |
| H9 |
2.1321 |
2.9974 |
1.0288 |
2.8499 |
2.7212 |
1.7021 |
3.7903 |
2.9906 |
| 2.7092 |
2.7092 |
| H10 |
2.1321 |
2.9974 |
2.7212 |
1.0288 |
2.8499 |
2.9906 |
1.7021 |
3.7903 |
2.7092 |
| 2.7092 |
| H11 |
2.1321 |
2.9974 |
2.8499 |
2.7212 |
1.0288 |
3.7903 |
2.9906 |
1.7021 |
2.7092 |
2.7092 |
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Maximum atom distance is 3.7903Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.861 |
|
N3 |
C1 |
N5 |
111.861 |
|
N4 |
C1 |
N5 |
111.861 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
112.692 |
|
C1 |
N3 |
H9 |
113.614 |
|
C1 |
N4 |
H7 |
112.692 |
|
C1 |
N4 |
H10 |
113.614 |
|
C1 |
N5 |
H8 |
112.692 |
|
C1 |
N5 |
H11 |
113.614 |
|
H2 |
C1 |
N3 |
106.961 |
|
H2 |
C1 |
N4 |
106.961 |
|
H2 |
C1 |
N5 |
106.961 |
|
H6 |
N3 |
H9 |
111.740 |
|
H7 |
N4 |
H10 |
111.740 |
|
H8 |
N5 |
H11 |
111.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.