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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 N(CH3)3 (Trimethylamine)
1A1 C3V
1910171554
InChI=1S/C3H9N/c1-4(2)3/h1-3H3 INChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N
B3PW91/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3719 |
|
-0.0000 |
0.0000 |
-0.3719 |
| C2 |
0.0000 |
1.3833 |
-0.0609 |
|
1.3833 |
-0.0000 |
0.0609 |
| C3 |
1.1979 |
-0.6916 |
-0.0609 |
|
-0.6916 |
-1.1979 |
0.0609 |
| C4 |
-1.1979 |
-0.6916 |
-0.0609 |
|
-0.6916 |
1.1979 |
0.0609 |
| H5 |
0.0000 |
1.4997 |
-1.1633 |
|
1.4997 |
-0.0000 |
1.1633 |
| H6 |
1.2988 |
-0.7498 |
-1.1633 |
|
-0.7498 |
-1.2988 |
1.1633 |
| H7 |
-1.2988 |
-0.7498 |
-1.1633 |
|
-0.7498 |
1.2988 |
1.1633 |
| H8 |
-0.8854 |
1.8950 |
0.3306 |
|
1.8950 |
0.8854 |
-0.3306 |
| H9 |
0.8854 |
1.8950 |
0.3306 |
|
1.8950 |
-0.8854 |
-0.3306 |
| H10 |
2.0838 |
-0.1808 |
0.3306 |
|
-0.1808 |
-2.0838 |
-0.3306 |
| H11 |
1.1985 |
-1.7143 |
0.3306 |
|
-1.7143 |
-1.1985 |
-0.3306 |
| H12 |
-1.1985 |
-1.7143 |
0.3306 |
|
-1.7143 |
1.1985 |
-0.3306 |
| H13 |
-2.0838 |
-0.1808 |
0.3306 |
|
-0.1808 |
2.0838 |
-0.3306 |
| X14 |
0.0000 |
0.0000 |
1.3719 |
|
-0.0000 |
0.0000 |
-1.3719 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4494 |
1.4494 |
1.4494 |
2.1461 |
2.1461 |
2.1461 |
2.0921 |
2.0921 |
2.0921 |
2.0921 |
2.0921 |
2.0921 |
1.0000 |
| C2 |
1.4494 |
| 2.3959 |
2.3959 |
1.1085 |
2.7299 |
2.7299 |
1.0950 |
1.0950 |
2.6347 |
3.3443 |
3.3443 |
2.6347 |
1.9916 |
| C3 |
1.4494 |
2.3959 |
| 2.3959 |
2.7299 |
1.1085 |
2.7299 |
3.3443 |
2.6347 |
1.0950 |
1.0950 |
2.6347 |
3.3443 |
1.9916 |
| C4 |
1.4494 |
2.3959 |
2.3959 |
| 2.7299 |
2.7299 |
1.1085 |
2.6347 |
3.3443 |
3.3443 |
2.6347 |
1.0950 |
1.0950 |
1.9916 |
| H5 |
2.1461 |
1.1085 |
2.7299 |
2.7299 |
| 2.5975 |
2.5975 |
1.7810 |
1.7810 |
3.0656 |
3.7413 |
3.7413 |
3.0656 |
2.9455 |
| H6 |
2.1461 |
2.7299 |
1.1085 |
2.7299 |
2.5975 |
| 2.5975 |
3.7413 |
3.0656 |
1.7810 |
1.7810 |
3.0656 |
3.7413 |
2.9455 |
| H7 |
2.1461 |
2.7299 |
2.7299 |
1.1085 |
2.5975 |
2.5975 |
| 3.0656 |
3.7413 |
3.7413 |
3.0656 |
1.7810 |
1.7810 |
2.9455 |
| H8 |
2.0921 |
1.0950 |
3.3443 |
2.6347 |
1.7810 |
3.7413 |
3.0656 |
| 1.7707 |
3.6228 |
4.1677 |
3.6228 |
2.3969 |
2.3365 |
| H9 |
2.0921 |
1.0950 |
2.6347 |
3.3443 |
1.7810 |
3.0656 |
3.7413 |
1.7707 |
| 2.3969 |
3.6228 |
4.1677 |
3.6228 |
2.3365 |
| H10 |
2.0921 |
2.6347 |
1.0950 |
3.3443 |
3.0656 |
1.7810 |
3.7413 |
3.6228 |
2.3969 |
| 1.7707 |
3.6228 |
4.1677 |
2.3365 |
| H11 |
2.0921 |
3.3443 |
1.0950 |
2.6347 |
3.7413 |
1.7810 |
3.0656 |
4.1677 |
3.6228 |
1.7707 |
| 2.3969 |
3.6228 |
2.3365 |
| H12 |
2.0921 |
3.3443 |
2.6347 |
1.0950 |
3.7413 |
3.0656 |
1.7810 |
3.6228 |
4.1677 |
3.6228 |
2.3969 |
| 1.7707 |
2.3365 |
| H13 |
2.0921 |
2.6347 |
3.3443 |
1.0950 |
3.0656 |
3.7413 |
1.7810 |
2.3969 |
3.6228 |
4.1677 |
3.6228 |
1.7707 |
| 2.3365 |
| X14 |
1.0000 |
1.9916 |
1.9916 |
1.9916 |
2.9455 |
2.9455 |
2.9455 |
2.3365 |
2.3365 |
2.3365 |
2.3365 |
2.3365 |
2.3365 |
|
Maximum atom distance is 4.1677Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.485 |
|
C2 |
N1 |
C4 |
111.485 |
|
C2 |
N1 |
X14 |
107.374 |
|
C3 |
N1 |
C4 |
111.485 |
|
C3 |
N1 |
X14 |
107.374 |
|
C4 |
N1 |
X14 |
107.374 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.402 |
|
N1 |
C2 |
H8 |
109.832 |
|
N1 |
C2 |
H9 |
109.832 |
|
N1 |
C3 |
H6 |
113.402 |
|
N1 |
C3 |
H10 |
109.832 |
|
N1 |
C3 |
H11 |
109.832 |
|
N1 |
C4 |
H7 |
113.402 |
|
N1 |
C4 |
H12 |
109.832 |
|
N1 |
C4 |
H13 |
109.832 |
|
H5 |
C2 |
H8 |
107.849 |
|
H5 |
C2 |
H9 |
107.849 |
|
H6 |
C3 |
H10 |
107.849 |
|
H6 |
C3 |
H11 |
107.849 |
|
H7 |
C4 |
H12 |
107.849 |
|
H7 |
C4 |
H13 |
107.849 |
|
H8 |
C2 |
H9 |
107.906 |
|
H10 |
C3 |
H11 |
107.906 |
|
H12 |
C4 |
H13 |
107.906 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.