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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=
B1B95/6-31G(2df,p)
Point group is C3
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.3668 |
|
0.0000 |
0.0000 |
0.3668 |
H2 |
0.0000 |
0.0000 |
1.4624 |
|
0.0000 |
0.0000 |
1.4624 |
N3 |
0.0000 |
1.3888 |
-0.0535 |
|
1.0669 |
0.8891 |
-0.0535 |
N4 |
1.2028 |
-0.6944 |
-0.0535 |
|
-1.3035 |
0.4794 |
-0.0535 |
N5 |
-1.2028 |
-0.6944 |
-0.0535 |
|
0.2365 |
-1.3686 |
-0.0535 |
H6 |
0.8797 |
1.8123 |
0.2210 |
|
0.8291 |
1.8359 |
0.2210 |
H7 |
1.1296 |
-1.6679 |
0.2210 |
|
-2.0045 |
-0.2000 |
0.2210 |
H8 |
-2.0093 |
-0.1443 |
0.2210 |
|
1.1754 |
-1.6360 |
0.2210 |
H9 |
-0.0282 |
1.4269 |
-1.0677 |
|
1.1143 |
0.8918 |
-1.0677 |
H10 |
1.2499 |
-0.6890 |
-1.0677 |
|
-1.3295 |
0.5191 |
-1.0677 |
H11 |
-1.2217 |
-0.7379 |
-1.0677 |
|
0.2152 |
-1.4109 |
-1.0677 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.0956 |
1.4510 |
1.4510 |
1.4510 |
2.0197 |
2.0197 |
2.0197 |
2.0235 |
2.0235 |
2.0235 |
H2 |
1.0956 |
| 2.0559 |
2.0559 |
2.0559 |
2.3662 |
2.3662 |
2.3662 |
2.9049 |
2.9049 |
2.9049 |
N3 |
1.4510 |
2.0559 |
| 2.4056 |
2.4056 |
1.0141 |
3.2704 |
2.5423 |
1.0153 |
2.6284 |
2.6541 |
N4 |
1.4510 |
2.0559 |
2.4056 |
| 2.4056 |
2.5423 |
1.0141 |
3.2704 |
2.6541 |
1.0153 |
2.6284 |
N5 |
1.4510 |
2.0559 |
2.4056 |
2.4056 |
| 3.2704 |
2.5423 |
1.0141 |
2.6284 |
2.6541 |
1.0153 |
H6 |
2.0197 |
2.3662 |
1.0141 |
2.5423 |
3.2704 |
| 3.4892 |
3.4892 |
1.6228 |
2.8380 |
3.5468 |
H7 |
2.0197 |
2.3662 |
3.2704 |
1.0141 |
2.5423 |
3.4892 |
| 3.4892 |
3.5468 |
1.6228 |
2.8380 |
H8 |
2.0197 |
2.3662 |
2.5423 |
3.2704 |
1.0141 |
3.4892 |
3.4892 |
| 2.8380 |
3.5468 |
1.6228 |
H9 |
2.0235 |
2.9049 |
1.0153 |
2.6541 |
2.6284 |
1.6228 |
3.5468 |
2.8380 |
| 2.4720 |
2.4720 |
H10 |
2.0235 |
2.9049 |
2.6284 |
1.0153 |
2.6541 |
2.8380 |
1.6228 |
3.5468 |
2.4720 |
| 2.4720 |
H11 |
2.0235 |
2.9049 |
2.6541 |
2.6284 |
1.0153 |
3.5468 |
2.8380 |
1.6228 |
2.4720 |
2.4720 |
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Maximum atom distance is 3.5468Å
between atoms H6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N3 |
C1 |
N4 |
111.972 |
|
N3 |
C1 |
N5 |
111.972 |
N4 |
C1 |
N5 |
111.972 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H6 |
108.736 |
|
C1 |
N3 |
H9 |
108.979 |
C1 |
N4 |
H7 |
108.736 |
|
C1 |
N4 |
H10 |
108.979 |
C1 |
N5 |
H8 |
108.736 |
|
C1 |
N5 |
H11 |
108.979 |
H2 |
C1 |
N3 |
106.837 |
|
H2 |
C1 |
N4 |
106.837 |
H2 |
C1 |
N5 |
106.837 |
|
H6 |
N3 |
H9 |
106.190 |
H7 |
N4 |
H10 |
106.190 |
|
H8 |
N5 |
H11 |
106.190 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.