|
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 N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3706 |
|
0.0000 |
0.0000 |
-0.3706 |
| C2 |
0.0000 |
1.4004 |
-0.0607 |
|
-0.0000 |
1.4004 |
0.0607 |
| C3 |
1.2128 |
-0.7002 |
-0.0607 |
|
1.2128 |
-0.7002 |
0.0607 |
| C4 |
-1.2128 |
-0.7002 |
-0.0607 |
|
-1.2128 |
-0.7002 |
0.0607 |
| H5 |
0.0000 |
1.5180 |
-1.1667 |
|
-0.0000 |
1.5180 |
1.1667 |
| H6 |
1.3147 |
-0.7590 |
-1.1667 |
|
1.3147 |
-0.7590 |
1.1667 |
| H7 |
-1.3147 |
-0.7590 |
-1.1667 |
|
-1.3147 |
-0.7590 |
1.1667 |
| H8 |
-0.8883 |
1.9094 |
0.3331 |
|
-0.8883 |
1.9094 |
-0.3331 |
| H9 |
0.8883 |
1.9094 |
0.3331 |
|
0.8883 |
1.9094 |
-0.3331 |
| H10 |
2.0977 |
-0.1854 |
0.3331 |
|
2.0977 |
-0.1854 |
-0.3331 |
| H11 |
1.2095 |
-1.7240 |
0.3331 |
|
1.2095 |
-1.7240 |
-0.3331 |
| H12 |
-1.2095 |
-1.7240 |
0.3331 |
|
-1.2095 |
-1.7240 |
-0.3331 |
| H13 |
-2.0977 |
-0.1854 |
0.3331 |
|
-2.0977 |
-0.1854 |
-0.3331 |
| X14 |
0.0000 |
0.0000 |
1.3706 |
|
0.0000 |
0.0000 |
-1.3706 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4653 |
1.4653 |
1.4653 |
2.1605 |
2.1605 |
2.1605 |
2.1062 |
2.1062 |
2.1062 |
2.1062 |
2.1062 |
2.1062 |
1.0000 |
| C2 |
1.4653 |
| 2.4256 |
2.4256 |
1.1123 |
2.7595 |
2.7595 |
1.0969 |
1.0969 |
2.6590 |
3.3734 |
3.3734 |
2.6590 |
2.0024 |
| C3 |
1.4653 |
2.4256 |
| 2.4256 |
2.7595 |
1.1123 |
2.7595 |
3.3734 |
2.6590 |
1.0969 |
1.0969 |
2.6590 |
3.3734 |
2.0024 |
| C4 |
1.4653 |
2.4256 |
2.4256 |
| 2.7595 |
2.7595 |
1.1123 |
2.6590 |
3.3734 |
3.3734 |
2.6590 |
1.0969 |
1.0969 |
2.0024 |
| H5 |
2.1605 |
1.1123 |
2.7595 |
2.7595 |
| 2.6293 |
2.6293 |
1.7865 |
1.7865 |
3.0906 |
3.7713 |
3.7713 |
3.0906 |
2.9567 |
| H6 |
2.1605 |
2.7595 |
1.1123 |
2.7595 |
2.6293 |
| 2.6293 |
3.7713 |
3.0906 |
1.7865 |
1.7865 |
3.0906 |
3.7713 |
2.9567 |
| H7 |
2.1605 |
2.7595 |
2.7595 |
1.1123 |
2.6293 |
2.6293 |
| 3.0906 |
3.7713 |
3.7713 |
3.0906 |
1.7865 |
1.7865 |
2.9567 |
| H8 |
2.1062 |
1.0969 |
3.3734 |
2.6590 |
1.7865 |
3.7713 |
3.0906 |
| 1.7765 |
3.6476 |
4.1955 |
3.6476 |
2.4189 |
2.3476 |
| H9 |
2.1062 |
1.0969 |
2.6590 |
3.3734 |
1.7865 |
3.0906 |
3.7713 |
1.7765 |
| 2.4189 |
3.6476 |
4.1955 |
3.6476 |
2.3476 |
| H10 |
2.1062 |
2.6590 |
1.0969 |
3.3734 |
3.0906 |
1.7865 |
3.7713 |
3.6476 |
2.4189 |
| 1.7765 |
3.6476 |
4.1955 |
2.3476 |
| H11 |
2.1062 |
3.3734 |
1.0969 |
2.6590 |
3.7713 |
1.7865 |
3.0906 |
4.1955 |
3.6476 |
1.7765 |
| 2.4189 |
3.6476 |
2.3476 |
| H12 |
2.1062 |
3.3734 |
2.6590 |
1.0969 |
3.7713 |
3.0906 |
1.7865 |
3.6476 |
4.1955 |
3.6476 |
2.4189 |
| 1.7765 |
2.3476 |
| H13 |
2.1062 |
2.6590 |
3.3734 |
1.0969 |
3.0906 |
3.7713 |
1.7865 |
2.4189 |
3.6476 |
4.1955 |
3.6476 |
1.7765 |
| 2.3476 |
| X14 |
1.0000 |
2.0024 |
2.0024 |
2.0024 |
2.9567 |
2.9567 |
2.9567 |
2.3476 |
2.3476 |
2.3476 |
2.3476 |
2.3476 |
2.3476 |
|
Maximum atom distance is 4.1955Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.720 |
|
C2 |
N1 |
C4 |
111.720 |
|
C2 |
N1 |
X14 |
107.116 |
|
C3 |
N1 |
C4 |
111.720 |
|
C3 |
N1 |
X14 |
107.116 |
|
C4 |
N1 |
X14 |
107.116 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.186 |
|
N1 |
C2 |
H8 |
109.745 |
|
N1 |
C2 |
H9 |
109.745 |
|
N1 |
C3 |
H6 |
113.186 |
|
N1 |
C3 |
H10 |
109.745 |
|
N1 |
C3 |
H11 |
109.745 |
|
N1 |
C4 |
H7 |
113.186 |
|
N1 |
C4 |
H12 |
109.745 |
|
N1 |
C4 |
H13 |
109.745 |
|
H5 |
C2 |
H8 |
107.933 |
|
H5 |
C2 |
H9 |
107.933 |
|
H6 |
C3 |
H10 |
107.933 |
|
H6 |
C3 |
H11 |
107.933 |
|
H7 |
C4 |
H12 |
107.933 |
|
H7 |
C4 |
H13 |
107.933 |
|
H8 |
C2 |
H9 |
108.155 |
|
H10 |
C3 |
H11 |
108.155 |
|
H12 |
C4 |
H13 |
108.155 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.