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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=
CCD/aug-cc-pVDZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.3716 |
|
0.0000 |
0.0000 |
0.3716 |
| H2 |
0.0000 |
0.0000 |
1.4749 |
|
0.0000 |
0.0000 |
1.4749 |
| N3 |
0.0000 |
1.4025 |
-0.0550 |
|
1.3839 |
-0.2279 |
-0.0550 |
| N4 |
1.2146 |
-0.7013 |
-0.0550 |
|
-0.4946 |
1.3125 |
-0.0550 |
| N5 |
-1.2146 |
-0.7013 |
-0.0550 |
|
-0.8893 |
-1.0845 |
-0.0550 |
| H6 |
0.8821 |
1.8347 |
0.2267 |
|
1.9536 |
0.5722 |
0.2267 |
| H7 |
1.1478 |
-1.6813 |
0.2267 |
|
-1.4724 |
1.4058 |
0.2267 |
| H8 |
-2.0299 |
-0.1534 |
0.2267 |
|
-0.4812 |
-1.9780 |
0.2267 |
| H9 |
-0.0273 |
1.4469 |
-1.0768 |
|
1.4233 |
-0.2621 |
-1.0768 |
| H10 |
1.2668 |
-0.6998 |
-1.0768 |
|
-0.4846 |
1.3636 |
-1.0768 |
| H11 |
-1.2394 |
-0.7471 |
-1.0768 |
|
-0.9386 |
-1.1015 |
-1.0768 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.1033 |
1.4660 |
1.4660 |
1.4660 |
2.0409 |
2.0409 |
2.0409 |
2.0475 |
2.0475 |
2.0475 |
| H2 |
1.1033 |
| 2.0755 |
2.0755 |
2.0755 |
2.3879 |
2.3879 |
2.3879 |
2.9335 |
2.9335 |
2.9335 |
| N3 |
1.4660 |
2.0755 |
| 2.4293 |
2.4293 |
1.0219 |
3.3025 |
2.5731 |
1.0232 |
2.6587 |
2.6836 |
| N4 |
1.4660 |
2.0755 |
2.4293 |
| 2.4293 |
2.5731 |
1.0219 |
3.3025 |
2.6836 |
1.0232 |
2.6587 |
| N5 |
1.4660 |
2.0755 |
2.4293 |
2.4293 |
| 3.3025 |
2.5731 |
1.0219 |
2.6587 |
2.6836 |
1.0232 |
| H6 |
2.0409 |
2.3879 |
1.0219 |
2.5731 |
3.3025 |
| 3.5259 |
3.5259 |
1.6360 |
2.8759 |
3.5869 |
| H7 |
2.0409 |
2.3879 |
3.3025 |
1.0219 |
2.5731 |
3.5259 |
| 3.5259 |
3.5869 |
1.6360 |
2.8759 |
| H8 |
2.0409 |
2.3879 |
2.5731 |
3.3025 |
1.0219 |
3.5259 |
3.5259 |
| 2.8759 |
3.5869 |
1.6360 |
| H9 |
2.0475 |
2.9335 |
1.0232 |
2.6836 |
2.6587 |
1.6360 |
3.5869 |
2.8759 |
| 2.5066 |
2.5066 |
| H10 |
2.0475 |
2.9335 |
2.6587 |
1.0232 |
2.6836 |
2.8759 |
1.6360 |
3.5869 |
2.5066 |
| 2.5066 |
| H11 |
2.0475 |
2.9335 |
2.6836 |
2.6587 |
1.0232 |
3.5869 |
2.8759 |
1.6360 |
2.5066 |
2.5066 |
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Maximum atom distance is 3.5869Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.901 |
|
N3 |
C1 |
N5 |
111.901 |
|
N4 |
C1 |
N5 |
111.901 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.927 |
|
C1 |
N3 |
H9 |
109.397 |
|
C1 |
N4 |
H7 |
108.927 |
|
C1 |
N4 |
H10 |
109.397 |
|
C1 |
N5 |
H8 |
108.927 |
|
C1 |
N5 |
H11 |
109.397 |
|
H2 |
C1 |
N3 |
106.916 |
|
H2 |
C1 |
N4 |
106.916 |
|
H2 |
C1 |
N5 |
106.916 |
|
H6 |
N3 |
H9 |
106.259 |
|
H7 |
N4 |
H10 |
106.259 |
|
H8 |
N5 |
H11 |
106.259 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.