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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 CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
MP2=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0267 |
0.5871 |
0.0000 |
|
0.0000 |
0.5793 |
0.0992 |
| H2 |
-0.7852 |
1.1843 |
0.0000 |
|
0.0000 |
1.2725 |
-0.6324 |
| C3 |
0.0267 |
-0.2228 |
1.1968 |
|
1.1968 |
-0.2244 |
-0.0011 |
| C4 |
0.0267 |
-0.2228 |
-1.1968 |
|
-1.1968 |
-0.2244 |
-0.0011 |
| H5 |
-0.7911 |
-0.9499 |
1.2434 |
|
1.2434 |
-0.8446 |
-0.9027 |
| H6 |
-0.7911 |
-0.9499 |
-1.2434 |
|
-1.2434 |
-0.8446 |
-0.9027 |
| H7 |
0.9604 |
-0.7750 |
1.2500 |
|
1.2500 |
-0.8880 |
0.8570 |
| H8 |
0.9604 |
-0.7750 |
-1.2500 |
|
-1.2500 |
-0.8880 |
0.8570 |
| H9 |
-0.0299 |
0.4146 |
2.0721 |
|
2.0721 |
0.4152 |
0.0217 |
| H10 |
-0.0299 |
0.4146 |
-2.0721 |
|
-2.0721 |
0.4152 |
0.0217 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0078 |
1.4451 |
1.4451 |
2.1394 |
2.1394 |
2.0712 |
2.0712 |
2.0800 |
2.0800 |
| H2 |
1.0078 |
| 2.0178 |
2.0178 |
2.4700 |
2.4700 |
2.9067 |
2.9067 |
2.3359 |
2.3359 |
| C3 |
1.4451 |
2.0178 |
| 2.3937 |
1.0953 |
2.6744 |
1.0861 |
2.6766 |
1.0843 |
3.3310 |
| C4 |
1.4451 |
2.0178 |
2.3937 |
| 2.6744 |
1.0953 |
2.6766 |
1.0861 |
3.3310 |
1.0843 |
| H5 |
2.1394 |
2.4700 |
1.0953 |
2.6744 |
| 2.4868 |
1.7603 |
3.0522 |
1.7687 |
3.6652 |
| H6 |
2.1394 |
2.4700 |
2.6744 |
1.0953 |
2.4868 |
| 3.0522 |
1.7603 |
3.6652 |
1.7687 |
| H7 |
2.0712 |
2.9067 |
1.0861 |
2.6766 |
1.7603 |
3.0522 |
| 2.5001 |
1.7527 |
3.6651 |
| H8 |
2.0712 |
2.9067 |
2.6766 |
1.0861 |
3.0522 |
1.7603 |
2.5001 |
| 3.6651 |
1.7527 |
| H9 |
2.0800 |
2.3359 |
1.0843 |
3.3310 |
1.7687 |
3.6652 |
1.7527 |
3.6651 |
| 4.1442 |
| H10 |
2.0800 |
2.3359 |
3.3310 |
1.0843 |
3.6652 |
1.7687 |
3.6651 |
1.7527 |
4.1442 |
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Maximum atom distance is 4.1442Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
111.827 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.032 |
|
N1 |
C3 |
H7 |
108.995 |
|
N1 |
C3 |
H9 |
109.820 |
|
N1 |
C4 |
H6 |
114.032 |
|
N1 |
C4 |
H8 |
108.995 |
|
N1 |
C4 |
H10 |
109.820 |
|
H2 |
N1 |
C3 |
109.396 |
|
H2 |
N1 |
C4 |
109.396 |
|
H5 |
C3 |
H7 |
107.597 |
|
H5 |
C3 |
H9 |
108.483 |
|
H6 |
C4 |
H8 |
107.597 |
|
H6 |
C4 |
H10 |
108.483 |
|
H7 |
C3 |
H9 |
107.712 |
|
H8 |
C4 |
H10 |
107.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.