|
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=
PBEPBE/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 |
0.3664 |
|
-0.0000 |
-0.0000 |
0.3664 |
| H2 |
0.0000 |
0.0000 |
1.4804 |
|
-0.0000 |
-0.0000 |
1.4804 |
| N3 |
0.0000 |
1.4057 |
-0.0518 |
|
-0.1040 |
-1.4018 |
-0.0518 |
| N4 |
1.2173 |
-0.7028 |
-0.0518 |
|
1.2660 |
0.6109 |
-0.0518 |
| N5 |
-1.2173 |
-0.7028 |
-0.0518 |
|
-1.1620 |
0.7909 |
-0.0518 |
| H6 |
0.9076 |
1.8166 |
0.2231 |
|
0.7707 |
-1.8788 |
0.2231 |
| H7 |
1.1195 |
-1.6943 |
0.2231 |
|
1.2417 |
1.6068 |
0.2231 |
| H8 |
-2.0270 |
-0.1223 |
0.2231 |
|
-2.0124 |
0.2719 |
0.2231 |
| H9 |
0.0087 |
1.4274 |
-1.0866 |
|
-0.0969 |
-1.4241 |
-1.0866 |
| H10 |
1.2318 |
-0.7213 |
-1.0866 |
|
1.2818 |
0.6282 |
-1.0866 |
| H11 |
-1.2405 |
-0.7061 |
-1.0866 |
|
-1.1849 |
0.7960 |
-1.0866 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.1141 |
1.4666 |
1.4666 |
1.4666 |
2.0357 |
2.0357 |
2.0357 |
2.0369 |
2.0369 |
2.0369 |
| H2 |
1.1141 |
| 2.0793 |
2.0793 |
2.0793 |
2.3884 |
2.3884 |
2.3884 |
2.9372 |
2.9372 |
2.9372 |
| N3 |
1.4666 |
2.0793 |
| 2.4347 |
2.4347 |
1.0335 |
3.3073 |
2.5533 |
1.0351 |
2.6668 |
2.6588 |
| N4 |
1.4666 |
2.0793 |
2.4347 |
| 2.4347 |
2.5533 |
1.0335 |
3.3073 |
2.6588 |
1.0351 |
2.6668 |
| N5 |
1.4666 |
2.0793 |
2.4347 |
2.4347 |
| 3.3073 |
2.5533 |
1.0335 |
2.6668 |
2.6588 |
1.0351 |
| H6 |
2.0357 |
2.3884 |
1.0335 |
2.5533 |
3.3073 |
| 3.5173 |
3.5173 |
1.6355 |
2.8743 |
3.5629 |
| H7 |
2.0357 |
2.3884 |
3.3073 |
1.0335 |
2.5533 |
3.5173 |
| 3.5173 |
3.5629 |
1.6355 |
2.8743 |
| H8 |
2.0357 |
2.3884 |
2.5533 |
3.3073 |
1.0335 |
3.5173 |
3.5173 |
| 2.8743 |
3.5629 |
1.6355 |
| H9 |
2.0369 |
2.9372 |
1.0351 |
2.6588 |
2.6668 |
1.6355 |
3.5629 |
2.8743 |
| 2.4724 |
2.4724 |
| H10 |
2.0369 |
2.9372 |
2.6668 |
1.0351 |
2.6588 |
2.8743 |
1.6355 |
3.5629 |
2.4724 |
| 2.4724 |
| H11 |
2.0369 |
2.9372 |
2.6588 |
2.6668 |
1.0351 |
3.5629 |
2.8743 |
1.6355 |
2.4724 |
2.4724 |
|
Maximum atom distance is 3.5629Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
112.212 |
|
N3 |
C1 |
N5 |
112.212 |
|
N4 |
C1 |
N5 |
112.212 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
107.773 |
|
C1 |
N3 |
H9 |
107.771 |
|
C1 |
N4 |
H7 |
107.773 |
|
C1 |
N4 |
H10 |
107.771 |
|
C1 |
N5 |
H8 |
107.773 |
|
C1 |
N5 |
H11 |
107.771 |
|
H2 |
C1 |
N3 |
106.568 |
|
H2 |
C1 |
N4 |
106.568 |
|
H2 |
C1 |
N5 |
106.568 |
|
H6 |
N3 |
H9 |
104.491 |
|
H7 |
N4 |
H10 |
104.491 |
|
H8 |
N5 |
H11 |
104.491 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.