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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
B1B95/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3772 |
|
0.0000 |
0.0000 |
0.3772 |
| C2 |
0.0000 |
1.3780 |
-0.0615 |
|
0.0000 |
1.3780 |
-0.0615 |
| C3 |
1.1934 |
-0.6890 |
-0.0615 |
|
1.1934 |
-0.6890 |
-0.0615 |
| C4 |
-1.1934 |
-0.6890 |
-0.0615 |
|
-1.1934 |
-0.6890 |
-0.0615 |
| H5 |
0.0000 |
1.4847 |
-1.1629 |
|
0.0000 |
1.4847 |
-1.1629 |
| H6 |
1.2858 |
-0.7424 |
-1.1629 |
|
1.2858 |
-0.7424 |
-1.1629 |
| H7 |
-1.2858 |
-0.7424 |
-1.1629 |
|
-1.2858 |
-0.7424 |
-1.1629 |
| H8 |
-0.8843 |
1.8907 |
0.3258 |
|
-0.8843 |
1.8907 |
0.3258 |
| H9 |
0.8843 |
1.8907 |
0.3258 |
|
0.8843 |
1.8907 |
0.3258 |
| H10 |
2.0796 |
-0.1796 |
0.3258 |
|
2.0796 |
-0.1796 |
0.3258 |
| H11 |
1.1953 |
-1.7112 |
0.3258 |
|
1.1953 |
-1.7112 |
0.3258 |
| H12 |
-1.1953 |
-1.7112 |
0.3258 |
|
-1.1953 |
-1.7112 |
0.3258 |
| H13 |
-2.0796 |
-0.1796 |
0.3258 |
|
-2.0796 |
-0.1796 |
0.3258 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4461 |
1.4461 |
1.4461 |
2.1392 |
2.1392 |
2.1392 |
2.0879 |
2.0879 |
2.0879 |
2.0879 |
2.0879 |
2.0879 |
| C2 |
1.4461 |
| 2.3867 |
2.3867 |
1.1065 |
2.7133 |
2.7133 |
1.0931 |
1.0931 |
2.6269 |
3.3349 |
3.3349 |
2.6269 |
| C3 |
1.4461 |
2.3867 |
| 2.3867 |
2.7133 |
1.1065 |
2.7133 |
3.3349 |
2.6269 |
1.0931 |
1.0931 |
2.6269 |
3.3349 |
| C4 |
1.4461 |
2.3867 |
2.3867 |
| 2.7133 |
2.7133 |
1.1065 |
2.6269 |
3.3349 |
3.3349 |
2.6269 |
1.0931 |
1.0931 |
| H5 |
2.1392 |
1.1065 |
2.7133 |
2.7133 |
| 2.5716 |
2.5716 |
1.7785 |
1.7785 |
3.0513 |
3.7227 |
3.7227 |
3.0513 |
| H6 |
2.1392 |
2.7133 |
1.1065 |
2.7133 |
2.5716 |
| 2.5716 |
3.7227 |
3.0513 |
1.7785 |
1.7785 |
3.0513 |
3.7227 |
| H7 |
2.1392 |
2.7133 |
2.7133 |
1.1065 |
2.5716 |
2.5716 |
| 3.0513 |
3.7227 |
3.7227 |
3.0513 |
1.7785 |
1.7785 |
| H8 |
2.0879 |
1.0931 |
3.3349 |
2.6269 |
1.7785 |
3.7227 |
3.0513 |
| 1.7685 |
3.6153 |
4.1591 |
3.6153 |
2.3906 |
| H9 |
2.0879 |
1.0931 |
2.6269 |
3.3349 |
1.7785 |
3.0513 |
3.7227 |
1.7685 |
| 2.3906 |
3.6153 |
4.1591 |
3.6153 |
| H10 |
2.0879 |
2.6269 |
1.0931 |
3.3349 |
3.0513 |
1.7785 |
3.7227 |
3.6153 |
2.3906 |
| 1.7685 |
3.6153 |
4.1591 |
| H11 |
2.0879 |
3.3349 |
1.0931 |
2.6269 |
3.7227 |
1.7785 |
3.0513 |
4.1591 |
3.6153 |
1.7685 |
| 2.3906 |
3.6153 |
| H12 |
2.0879 |
3.3349 |
2.6269 |
1.0931 |
3.7227 |
3.0513 |
1.7785 |
3.6153 |
4.1591 |
3.6153 |
2.3906 |
| 1.7685 |
| H13 |
2.0879 |
2.6269 |
3.3349 |
1.0931 |
3.0513 |
3.7227 |
1.7785 |
2.3906 |
3.6153 |
4.1591 |
3.6153 |
1.7685 |
|
Maximum atom distance is 4.1591Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.220 |
|
C2 |
N1 |
C4 |
111.220 |
|
C3 |
N1 |
C4 |
111.220 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.195 |
|
N1 |
C2 |
H8 |
109.846 |
|
N1 |
C2 |
H9 |
109.846 |
|
N1 |
C3 |
H6 |
113.195 |
|
N1 |
C3 |
H10 |
109.846 |
|
N1 |
C3 |
H11 |
109.846 |
|
N1 |
C4 |
H7 |
113.195 |
|
N1 |
C4 |
H12 |
109.846 |
|
N1 |
C4 |
H13 |
109.846 |
|
H5 |
C2 |
H8 |
107.904 |
|
H5 |
C2 |
H9 |
107.904 |
|
H6 |
C3 |
H10 |
107.904 |
|
H6 |
C3 |
H11 |
107.904 |
|
H7 |
C4 |
H12 |
107.904 |
|
H7 |
C4 |
H13 |
107.904 |
|
H8 |
C2 |
H9 |
107.988 |
|
H10 |
C3 |
H11 |
107.988 |
|
H12 |
C4 |
H13 |
107.988 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.