|
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
mPW1PW91/6-311G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3710 |
|
-0.0000 |
0.0000 |
-0.3710 |
| C2 |
0.0000 |
1.3800 |
-0.0605 |
|
0.0000 |
-1.3800 |
0.0605 |
| C3 |
1.1952 |
-0.6900 |
-0.0605 |
|
1.1952 |
0.6900 |
0.0605 |
| C4 |
-1.1952 |
-0.6900 |
-0.0605 |
|
-1.1952 |
0.6900 |
0.0605 |
| H5 |
0.0000 |
1.4899 |
-1.1614 |
|
0.0000 |
-1.4899 |
1.1614 |
| H6 |
1.2903 |
-0.7450 |
-1.1614 |
|
1.2903 |
0.7450 |
1.1614 |
| H7 |
-1.2903 |
-0.7450 |
-1.1614 |
|
-1.2903 |
0.7450 |
1.1614 |
| H8 |
-0.8832 |
1.8909 |
0.3294 |
|
-0.8832 |
-1.8908 |
-0.3294 |
| H9 |
0.8832 |
1.8909 |
0.3294 |
|
0.8832 |
-1.8908 |
-0.3294 |
| H10 |
2.0791 |
-0.1805 |
0.3294 |
|
2.0791 |
0.1805 |
-0.3294 |
| H11 |
1.1959 |
-1.7103 |
0.3294 |
|
1.1959 |
1.7103 |
-0.3294 |
| H12 |
-1.1959 |
-1.7103 |
0.3294 |
|
-1.1959 |
1.7103 |
-0.3294 |
| H13 |
-2.0791 |
-0.1805 |
0.3294 |
|
-2.0791 |
0.1805 |
-0.3294 |
| X14 |
0.0000 |
0.0000 |
1.3710 |
|
-0.0000 |
0.0000 |
-1.3710 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4459 |
1.4459 |
1.4459 |
2.1373 |
2.1373 |
2.1373 |
2.0874 |
2.0874 |
2.0874 |
2.0874 |
2.0874 |
2.0874 |
1.0000 |
| C2 |
1.4459 |
| 2.3903 |
2.3903 |
1.1064 |
2.7189 |
2.7189 |
1.0923 |
1.0923 |
2.6287 |
3.3365 |
3.3365 |
2.6287 |
1.9884 |
| C3 |
1.4459 |
2.3903 |
| 2.3903 |
2.7189 |
1.1064 |
2.7189 |
3.3365 |
2.6287 |
1.0923 |
1.0923 |
2.6287 |
3.3366 |
1.9884 |
| C4 |
1.4459 |
2.3903 |
2.3903 |
| 2.7189 |
2.7189 |
1.1064 |
2.6287 |
3.3365 |
3.3366 |
2.6287 |
1.0923 |
1.0923 |
1.9884 |
| H5 |
2.1373 |
1.1064 |
2.7189 |
2.7189 |
| 2.5806 |
2.5806 |
1.7786 |
1.7786 |
3.0554 |
3.7275 |
3.7275 |
3.0554 |
2.9382 |
| H6 |
2.1373 |
2.7189 |
1.1064 |
2.7189 |
2.5806 |
| 2.5806 |
3.7275 |
3.0554 |
1.7786 |
1.7786 |
3.0554 |
3.7275 |
2.9382 |
| H7 |
2.1373 |
2.7189 |
2.7189 |
1.1064 |
2.5806 |
2.5806 |
| 3.0554 |
3.7275 |
3.7275 |
3.0554 |
1.7786 |
1.7786 |
2.9382 |
| H8 |
2.0874 |
1.0923 |
3.3365 |
2.6287 |
1.7786 |
3.7275 |
3.0554 |
| 1.7664 |
3.6147 |
4.1583 |
3.6147 |
2.3918 |
2.3325 |
| H9 |
2.0874 |
1.0923 |
2.6287 |
3.3365 |
1.7786 |
3.0554 |
3.7275 |
1.7664 |
| 2.3918 |
3.6147 |
4.1583 |
3.6147 |
2.3325 |
| H10 |
2.0874 |
2.6287 |
1.0923 |
3.3366 |
3.0554 |
1.7786 |
3.7275 |
3.6147 |
2.3918 |
| 1.7664 |
3.6147 |
4.1583 |
2.3325 |
| H11 |
2.0874 |
3.3365 |
1.0923 |
2.6287 |
3.7275 |
1.7786 |
3.0554 |
4.1583 |
3.6147 |
1.7664 |
| 2.3918 |
3.6147 |
2.3325 |
| H12 |
2.0874 |
3.3365 |
2.6287 |
1.0923 |
3.7275 |
3.0554 |
1.7786 |
3.6147 |
4.1583 |
3.6147 |
2.3918 |
| 1.7664 |
2.3325 |
| H13 |
2.0874 |
2.6287 |
3.3366 |
1.0923 |
3.0554 |
3.7275 |
1.7786 |
2.3918 |
3.6147 |
4.1583 |
3.6147 |
1.7664 |
| 2.3325 |
| X14 |
1.0000 |
1.9884 |
1.9884 |
1.9884 |
2.9382 |
2.9382 |
2.9382 |
2.3325 |
2.3325 |
2.3325 |
2.3325 |
2.3325 |
2.3325 |
|
Maximum atom distance is 4.1583Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
111.495 |
|
C2 |
N1 |
C4 |
111.495 |
|
C2 |
N1 |
X14 |
107.363 |
|
C3 |
N1 |
C4 |
111.495 |
|
C3 |
N1 |
X14 |
107.363 |
|
C4 |
N1 |
X14 |
107.363 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
113.062 |
|
N1 |
C2 |
H8 |
109.866 |
|
N1 |
C2 |
H9 |
109.866 |
|
N1 |
C3 |
H6 |
113.062 |
|
N1 |
C3 |
H10 |
109.866 |
|
N1 |
C3 |
H11 |
109.866 |
|
N1 |
C4 |
H7 |
113.062 |
|
N1 |
C4 |
H12 |
109.866 |
|
N1 |
C4 |
H13 |
109.866 |
|
H5 |
C2 |
H8 |
107.984 |
|
H5 |
C2 |
H9 |
107.984 |
|
H6 |
C3 |
H10 |
107.984 |
|
H6 |
C3 |
H11 |
107.984 |
|
H7 |
C4 |
H12 |
107.984 |
|
H7 |
C4 |
H13 |
107.984 |
|
H8 |
C2 |
H9 |
107.924 |
|
H10 |
C3 |
H11 |
107.924 |
|
H12 |
C4 |
H13 |
107.924 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.