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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=
B3LYPultrafine/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 |
0.3649 |
|
0.0000 |
0.0000 |
0.3649 |
| H2 |
0.0000 |
0.0000 |
1.4619 |
|
0.0000 |
0.0000 |
1.4619 |
| N3 |
0.0000 |
1.4014 |
-0.0543 |
|
1.3956 |
0.1277 |
-0.0543 |
| N4 |
1.2136 |
-0.7007 |
-0.0543 |
|
-0.8084 |
1.1447 |
-0.0543 |
| N5 |
-1.2136 |
-0.7007 |
-0.0543 |
|
-0.5872 |
-1.2725 |
-0.0543 |
| H6 |
0.8791 |
1.8298 |
0.2390 |
|
1.7421 |
1.0422 |
0.2390 |
| H7 |
1.1451 |
-1.6762 |
0.2390 |
|
-1.7736 |
0.9876 |
0.2390 |
| H8 |
-2.0242 |
-0.1536 |
0.2390 |
|
0.0315 |
-2.0298 |
0.2390 |
| H9 |
-0.0084 |
1.4461 |
-1.0757 |
|
1.4408 |
0.1234 |
-1.0757 |
| H10 |
1.2566 |
-0.7157 |
-1.0757 |
|
-0.8273 |
1.1861 |
-1.0757 |
| H11 |
-1.2481 |
-0.7303 |
-1.0757 |
|
-0.6136 |
-1.3095 |
-1.0757 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0970 |
1.4628 |
1.4628 |
1.4628 |
2.0340 |
2.0340 |
2.0340 |
2.0412 |
2.0412 |
2.0412 |
| H2 |
1.0970 |
| 2.0647 |
2.0647 |
2.0647 |
2.3700 |
2.3700 |
2.3700 |
2.9208 |
2.9208 |
2.9208 |
| N3 |
1.4628 |
2.0647 |
| 2.4273 |
2.4273 |
1.0210 |
3.2968 |
2.5694 |
1.0224 |
2.6654 |
2.6731 |
| N4 |
1.4628 |
2.0647 |
2.4273 |
| 2.4273 |
2.5694 |
1.0210 |
3.2968 |
2.6731 |
1.0224 |
2.6654 |
| N5 |
1.4628 |
2.0647 |
2.4273 |
2.4273 |
| 3.2968 |
2.5694 |
1.0210 |
2.6654 |
2.6731 |
1.0224 |
| H6 |
2.0340 |
2.3700 |
1.0210 |
2.5694 |
3.2968 |
| 3.5162 |
3.5162 |
1.6320 |
2.8898 |
3.5788 |
| H7 |
2.0340 |
2.3700 |
3.2968 |
1.0210 |
2.5694 |
3.5162 |
| 3.5162 |
3.5788 |
1.6320 |
2.8898 |
| H8 |
2.0340 |
2.3700 |
2.5694 |
3.2968 |
1.0210 |
3.5162 |
3.5162 |
| 2.8898 |
3.5788 |
1.6320 |
| H9 |
2.0412 |
2.9208 |
1.0224 |
2.6731 |
2.6654 |
1.6320 |
3.5788 |
2.8898 |
| 2.5047 |
2.5047 |
| H10 |
2.0412 |
2.9208 |
2.6654 |
1.0224 |
2.6731 |
2.8898 |
1.6320 |
3.5788 |
2.5047 |
| 2.5047 |
| H11 |
2.0412 |
2.9208 |
2.6731 |
2.6654 |
1.0224 |
3.5788 |
2.8898 |
1.6320 |
2.5047 |
2.5047 |
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Maximum atom distance is 3.5788Å
between atoms H8 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
112.134 |
|
N3 |
C1 |
N5 |
112.134 |
|
N4 |
C1 |
N5 |
112.134 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.645 |
|
C1 |
N3 |
H9 |
109.160 |
|
C1 |
N4 |
H7 |
108.645 |
|
C1 |
N4 |
H10 |
109.160 |
|
C1 |
N5 |
H8 |
108.645 |
|
C1 |
N5 |
H11 |
109.160 |
|
H2 |
C1 |
N3 |
106.655 |
|
H2 |
C1 |
N4 |
106.655 |
|
H2 |
C1 |
N5 |
106.655 |
|
H6 |
N3 |
H9 |
106.007 |
|
H7 |
N4 |
H10 |
106.007 |
|
H8 |
N5 |
H11 |
106.007 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.