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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
MP2/CEP-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 |
0.4214 |
|
0.0000 |
0.0000 |
-0.4214 |
| C2 |
0.0000 |
1.3868 |
-0.0695 |
|
1.3868 |
-0.0000 |
0.0695 |
| C3 |
1.2010 |
-0.6934 |
-0.0695 |
|
-0.6934 |
-1.2010 |
0.0695 |
| C4 |
-1.2010 |
-0.6934 |
-0.0695 |
|
-0.6934 |
1.2010 |
0.0695 |
| H5 |
0.0000 |
1.4479 |
-1.1842 |
|
1.4479 |
-0.0000 |
1.1842 |
| H6 |
1.2539 |
-0.7239 |
-1.1842 |
|
-0.7239 |
-1.2539 |
1.1842 |
| H7 |
-1.2539 |
-0.7239 |
-1.1842 |
|
-0.7239 |
1.2539 |
1.1842 |
| H8 |
-0.8961 |
1.9086 |
0.3090 |
|
1.9086 |
0.8961 |
-0.3090 |
| H9 |
0.8961 |
1.9086 |
0.3090 |
|
1.9086 |
-0.8961 |
-0.3090 |
| H10 |
2.1010 |
-0.1782 |
0.3090 |
|
-0.1782 |
-2.1010 |
-0.3090 |
| H11 |
1.2048 |
-1.7304 |
0.3090 |
|
-1.7304 |
-1.2048 |
-0.3090 |
| H12 |
-1.2048 |
-1.7304 |
0.3090 |
|
-1.7304 |
1.2048 |
-0.3090 |
| H13 |
-2.1010 |
-0.1782 |
0.3090 |
|
-0.1782 |
2.1010 |
-0.3090 |
| X14 |
0.0000 |
0.0000 |
1.4214 |
|
0.0000 |
0.0000 |
-1.4214 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
X14 |
| N1 |
|
1.4712 |
1.4712 |
1.4712 |
2.1620 |
2.1620 |
2.1620 |
2.1115 |
2.1115 |
2.1115 |
2.1115 |
2.1115 |
2.1115 |
1.0000 |
| C2 |
1.4712 |
| 2.4021 |
2.4021 |
1.1163 |
2.6963 |
2.6963 |
1.1039 |
1.1039 |
2.6470 |
3.3633 |
3.3633 |
2.6470 |
2.0362 |
| C3 |
1.4712 |
2.4021 |
| 2.4021 |
2.6963 |
1.1163 |
2.6963 |
3.3633 |
2.6470 |
1.1039 |
1.1039 |
2.6470 |
3.3633 |
2.0362 |
| C4 |
1.4712 |
2.4021 |
2.4021 |
| 2.6963 |
2.6963 |
1.1163 |
2.6470 |
3.3633 |
3.3633 |
2.6470 |
1.1039 |
1.1039 |
2.0362 |
| H5 |
2.1620 |
1.1163 |
2.6963 |
2.6963 |
| 2.5078 |
2.5078 |
1.8014 |
1.8014 |
3.0476 |
3.7125 |
3.7125 |
3.0476 |
2.9808 |
| H6 |
2.1620 |
2.6963 |
1.1163 |
2.6963 |
2.5078 |
| 2.5078 |
3.7125 |
3.0476 |
1.8014 |
1.8014 |
3.0476 |
3.7125 |
2.9808 |
| H7 |
2.1620 |
2.6963 |
2.6963 |
1.1163 |
2.5078 |
2.5078 |
| 3.0476 |
3.7125 |
3.7125 |
3.0476 |
1.8014 |
1.8014 |
2.9808 |
| H8 |
2.1115 |
1.1039 |
3.3633 |
2.6470 |
1.8014 |
3.7125 |
3.0476 |
| 1.7923 |
3.6520 |
4.2019 |
3.6520 |
2.4097 |
2.3839 |
| H9 |
2.1115 |
1.1039 |
2.6470 |
3.3633 |
1.8014 |
3.0476 |
3.7125 |
1.7923 |
| 2.4097 |
3.6520 |
4.2019 |
3.6520 |
2.3839 |
| H10 |
2.1115 |
2.6470 |
1.1039 |
3.3633 |
3.0476 |
1.8014 |
3.7125 |
3.6520 |
2.4097 |
| 1.7923 |
3.6520 |
4.2019 |
2.3839 |
| H11 |
2.1115 |
3.3633 |
1.1039 |
2.6470 |
3.7125 |
1.8014 |
3.0476 |
4.2019 |
3.6520 |
1.7923 |
| 2.4097 |
3.6520 |
2.3839 |
| H12 |
2.1115 |
3.3633 |
2.6470 |
1.1039 |
3.7125 |
3.0476 |
1.8014 |
3.6520 |
4.2019 |
3.6520 |
2.4097 |
| 1.7923 |
2.3839 |
| H13 |
2.1115 |
2.6470 |
3.3633 |
1.1039 |
3.0476 |
3.7125 |
1.8014 |
2.4097 |
3.6520 |
4.2019 |
3.6520 |
1.7923 |
| 2.3839 |
| X14 |
1.0000 |
2.0362 |
2.0362 |
2.0362 |
2.9808 |
2.9808 |
2.9808 |
2.3839 |
2.3839 |
2.3839 |
2.3839 |
2.3839 |
2.3839 |
|
Maximum atom distance is 4.2019Å
between atoms H10 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
N1 |
C3 |
109.451 |
|
C2 |
N1 |
C4 |
109.451 |
|
C2 |
N1 |
X14 |
109.492 |
|
C3 |
N1 |
C4 |
109.451 |
|
C3 |
N1 |
X14 |
109.492 |
|
C4 |
N1 |
X14 |
109.492 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H5 |
112.626 |
|
N1 |
C2 |
H8 |
109.339 |
|
N1 |
C2 |
H9 |
109.339 |
|
N1 |
C3 |
H6 |
112.626 |
|
N1 |
C3 |
H10 |
109.339 |
|
N1 |
C3 |
H11 |
109.339 |
|
N1 |
C4 |
H7 |
112.626 |
|
N1 |
C4 |
H12 |
109.339 |
|
N1 |
C4 |
H13 |
109.339 |
|
H5 |
C2 |
H8 |
108.453 |
|
H5 |
C2 |
H9 |
108.453 |
|
H6 |
C3 |
H10 |
108.453 |
|
H6 |
C3 |
H11 |
108.453 |
|
H7 |
C4 |
H12 |
108.453 |
|
H7 |
C4 |
H13 |
108.453 |
|
H8 |
C2 |
H9 |
108.545 |
|
H10 |
C3 |
H11 |
108.545 |
|
H12 |
C4 |
H13 |
108.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.