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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=
QCISD(T)=FULL/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 |
0.3699 |
|
0.0000 |
-0.0000 |
0.3699 |
| H2 |
0.0000 |
0.0000 |
1.4691 |
|
0.0000 |
-0.0000 |
1.4691 |
| N3 |
0.0000 |
1.3997 |
-0.0559 |
|
0.0259 |
-1.3995 |
-0.0559 |
| N4 |
1.2122 |
-0.6999 |
-0.0559 |
|
-1.2249 |
0.6773 |
-0.0559 |
| N5 |
-1.2122 |
-0.6999 |
-0.0559 |
|
1.1990 |
0.7222 |
-0.0559 |
| H6 |
0.8829 |
1.8238 |
0.2438 |
|
-0.8490 |
-1.8399 |
0.2438 |
| H7 |
1.1380 |
-1.6766 |
0.2438 |
|
-1.1688 |
1.6552 |
0.2438 |
| H8 |
-2.0210 |
-0.1473 |
0.2438 |
|
2.0179 |
0.1846 |
0.2438 |
| H9 |
0.0140 |
1.4267 |
-1.0816 |
|
0.0124 |
-1.4267 |
-1.0816 |
| H10 |
1.2285 |
-0.7255 |
-1.0816 |
|
-1.2417 |
0.7026 |
-1.0816 |
| H11 |
-1.2425 |
-0.7012 |
-1.0816 |
|
1.2293 |
0.7241 |
-1.0816 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
N4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0992 |
1.4631 |
1.4631 |
1.4631 |
2.0302 |
2.0302 |
2.0302 |
2.0353 |
2.0353 |
2.0353 |
| H2 |
1.0992 |
| 2.0700 |
2.0700 |
2.0700 |
2.3679 |
2.3679 |
2.3679 |
2.9226 |
2.9226 |
2.9226 |
| N3 |
1.4631 |
2.0700 |
| 2.4244 |
2.4244 |
1.0244 |
3.2937 |
2.5627 |
1.0261 |
2.6604 |
2.6476 |
| N4 |
1.4631 |
2.0700 |
2.4244 |
| 2.4244 |
2.5627 |
1.0244 |
3.2937 |
2.6476 |
1.0261 |
2.6604 |
| N5 |
1.4631 |
2.0700 |
2.4244 |
2.4244 |
| 3.2937 |
2.5627 |
1.0244 |
2.6604 |
2.6476 |
1.0261 |
| H6 |
2.0302 |
2.3679 |
1.0244 |
2.5627 |
3.2937 |
| 3.5097 |
3.5097 |
1.6339 |
2.8940 |
3.5567 |
| H7 |
2.0302 |
2.3679 |
3.2937 |
1.0244 |
2.5627 |
3.5097 |
| 3.5097 |
3.5567 |
1.6339 |
2.8940 |
| H8 |
2.0302 |
2.3679 |
2.5627 |
3.2937 |
1.0244 |
3.5097 |
3.5097 |
| 2.8940 |
3.5567 |
1.6339 |
| H9 |
2.0353 |
2.9226 |
1.0261 |
2.6476 |
2.6604 |
1.6339 |
3.5567 |
2.8940 |
| 2.4712 |
2.4712 |
| H10 |
2.0353 |
2.9226 |
2.6604 |
1.0261 |
2.6476 |
2.8940 |
1.6339 |
3.5567 |
2.4712 |
| 2.4712 |
| H11 |
2.0353 |
2.9226 |
2.6476 |
2.6604 |
1.0261 |
3.5567 |
2.8940 |
1.6339 |
2.4712 |
2.4712 |
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Maximum atom distance is 3.5567Å
between atoms H7 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C1 |
N4 |
111.898 |
|
N3 |
C1 |
N5 |
111.898 |
|
N4 |
C1 |
N5 |
111.898 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
108.116 |
|
C1 |
N3 |
H9 |
108.423 |
|
C1 |
N4 |
H7 |
108.116 |
|
C1 |
N4 |
H10 |
108.423 |
|
C1 |
N5 |
H8 |
108.116 |
|
C1 |
N5 |
H11 |
108.423 |
|
H2 |
C1 |
N3 |
106.920 |
|
H2 |
C1 |
N4 |
106.920 |
|
H2 |
C1 |
N5 |
106.920 |
|
H6 |
N3 |
H9 |
105.658 |
|
H7 |
N4 |
H10 |
105.658 |
|
H8 |
N5 |
H11 |
105.658 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.