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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
PBEPBE/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3774 |
|
0.0000 |
-0.0000 |
0.3774 |
| C2 |
0.0000 |
1.3872 |
-0.0612 |
|
-0.0000 |
1.3872 |
-0.0612 |
| C3 |
1.2014 |
-0.6936 |
-0.0612 |
|
1.2014 |
-0.6936 |
-0.0612 |
| C4 |
-1.2014 |
-0.6936 |
-0.0612 |
|
-1.2014 |
-0.6936 |
-0.0612 |
| H5 |
0.0000 |
1.5003 |
-1.1731 |
|
-0.0000 |
1.5003 |
-1.1731 |
| H6 |
1.2993 |
-0.7501 |
-1.1731 |
|
1.2993 |
-0.7501 |
-1.1731 |
| H7 |
-1.2993 |
-0.7501 |
-1.1731 |
|
-1.2993 |
-0.7501 |
-1.1731 |
| H8 |
-0.8931 |
1.9027 |
0.3298 |
|
-0.8931 |
1.9027 |
0.3298 |
| H9 |
0.8931 |
1.9027 |
0.3298 |
|
0.8931 |
1.9027 |
0.3298 |
| H10 |
2.0943 |
-0.1779 |
0.3298 |
|
2.0943 |
-0.1779 |
0.3298 |
| H11 |
1.2012 |
-1.7248 |
0.3298 |
|
1.2012 |
-1.7248 |
0.3298 |
| H12 |
-1.2012 |
-1.7248 |
0.3298 |
|
-1.2012 |
-1.7248 |
0.3298 |
| H13 |
-2.0943 |
-0.1779 |
0.3298 |
|
-2.0943 |
-0.1779 |
0.3298 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.4549 |
1.4549 |
1.4549 |
2.1575 |
2.1575 |
2.1575 |
2.1024 |
2.1024 |
2.1024 |
2.1024 |
2.1024 |
2.1024 |
| C2 |
1.4549 |
| 2.4027 |
2.4027 |
1.1176 |
2.7373 |
2.7373 |
1.1028 |
1.1028 |
2.6436 |
3.3586 |
3.3586 |
2.6436 |
| C3 |
1.4549 |
2.4027 |
| 2.4027 |
2.7373 |
1.1176 |
2.7373 |
3.3586 |
2.6436 |
1.1028 |
1.1028 |
2.6436 |
3.3586 |
| C4 |
1.4549 |
2.4027 |
2.4027 |
| 2.7373 |
2.7373 |
1.1176 |
2.6436 |
3.3586 |
3.3586 |
2.6436 |
1.1028 |
1.1028 |
| H5 |
2.1575 |
1.1176 |
2.7373 |
2.7373 |
| 2.5985 |
2.5985 |
1.7939 |
1.7939 |
3.0759 |
3.7553 |
3.7553 |
3.0759 |
| H6 |
2.1575 |
2.7373 |
1.1176 |
2.7373 |
2.5985 |
| 2.5985 |
3.7553 |
3.0759 |
1.7939 |
1.7939 |
3.0759 |
3.7553 |
| H7 |
2.1575 |
2.7373 |
2.7373 |
1.1176 |
2.5985 |
2.5985 |
| 3.0759 |
3.7553 |
3.7553 |
3.0759 |
1.7939 |
1.7939 |
| H8 |
2.1024 |
1.1028 |
3.3586 |
2.6436 |
1.7939 |
3.7553 |
3.0759 |
| 1.7862 |
3.6405 |
4.1886 |
3.6405 |
2.4025 |
| H9 |
2.1024 |
1.1028 |
2.6436 |
3.3586 |
1.7939 |
3.0759 |
3.7553 |
1.7862 |
| 2.4025 |
3.6405 |
4.1886 |
3.6405 |
| H10 |
2.1024 |
2.6436 |
1.1028 |
3.3586 |
3.0759 |
1.7939 |
3.7553 |
3.6405 |
2.4025 |
| 1.7862 |
3.6405 |
4.1886 |
| H11 |
2.1024 |
3.3586 |
1.1028 |
2.6436 |
3.7553 |
1.7939 |
3.0759 |
4.1886 |
3.6405 |
1.7862 |
| 2.4025 |
3.6405 |
| H12 |
2.1024 |
3.3586 |
2.6436 |
1.1028 |
3.7553 |
3.0759 |
1.7939 |
3.6405 |
4.1886 |
3.6405 |
2.4025 |
| 1.7862 |
| H13 |
2.1024 |
2.6436 |
3.3586 |
1.1028 |
3.0759 |
3.7553 |
1.7939 |
2.4025 |
3.6405 |
4.1886 |
3.6405 |
1.7862 |
|
Maximum atom distance is 4.1886Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.327 |
|
C2 |
N1 |
C4 |
111.327 |
|
C3 |
N1 |
C4 |
111.327 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.351 |
|
N1 |
C2 |
H8 |
109.805 |
|
N1 |
C2 |
H9 |
109.805 |
|
N1 |
C3 |
H6 |
113.351 |
|
N1 |
C3 |
H10 |
109.805 |
|
N1 |
C3 |
H11 |
109.805 |
|
N1 |
C4 |
H7 |
113.351 |
|
N1 |
C4 |
H12 |
109.805 |
|
N1 |
C4 |
H13 |
109.805 |
|
H5 |
C2 |
H8 |
107.782 |
|
H5 |
C2 |
H9 |
107.782 |
|
H6 |
C3 |
H10 |
107.782 |
|
H6 |
C3 |
H11 |
107.782 |
|
H7 |
C4 |
H12 |
107.782 |
|
H7 |
C4 |
H13 |
107.782 |
|
H8 |
C2 |
H9 |
108.161 |
|
H10 |
C3 |
H11 |
108.161 |
|
H12 |
C4 |
H13 |
108.161 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.