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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0272 |
0.5865 |
0.0000 |
|
0.0726 |
0.5820 |
0.0272 |
| H2 |
-0.7921 |
1.1946 |
0.0000 |
|
0.1479 |
1.1854 |
-0.7921 |
| C3 |
0.0272 |
-0.2235 |
1.2251 |
|
1.1880 |
-0.3735 |
0.0272 |
| C4 |
0.0272 |
-0.2235 |
-1.2251 |
|
-1.2434 |
-0.0701 |
0.0272 |
| H5 |
-0.7955 |
-0.9658 |
1.2815 |
|
1.1521 |
-1.1170 |
-0.7955 |
| H6 |
-0.7955 |
-0.9658 |
-1.2815 |
|
-1.3912 |
-0.7997 |
-0.7955 |
| H7 |
0.9739 |
-0.7763 |
1.2960 |
|
1.1900 |
-0.9308 |
0.9739 |
| H8 |
0.9739 |
-0.7763 |
-1.2960 |
|
-1.3822 |
-0.6099 |
0.9739 |
| H9 |
-0.0407 |
0.4331 |
2.1006 |
|
2.1380 |
0.1697 |
-0.0407 |
| H10 |
-0.0407 |
0.4331 |
-2.1006 |
|
-2.0308 |
0.6899 |
-0.0407 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0203 |
1.4687 |
1.4687 |
2.1745 |
2.1745 |
2.1055 |
2.1055 |
2.1073 |
2.1073 |
| H2 |
1.0203 |
| 2.0453 |
2.0453 |
2.5118 |
2.5118 |
2.9466 |
2.9466 |
2.3573 |
2.3573 |
| C3 |
1.4687 |
2.0453 |
| 2.4502 |
1.1095 |
2.7406 |
1.0986 |
2.7492 |
1.0965 |
3.3906 |
| C4 |
1.4687 |
2.0453 |
2.4502 |
| 2.7406 |
1.1095 |
2.7492 |
1.0986 |
3.3906 |
1.0965 |
| H5 |
2.1745 |
2.5118 |
1.1095 |
2.7406 |
| 2.5630 |
1.7795 |
3.1321 |
1.7881 |
3.7370 |
| H6 |
2.1745 |
2.5118 |
2.7406 |
1.1095 |
2.5630 |
| 3.1321 |
1.7795 |
3.7370 |
1.7881 |
| H7 |
2.1055 |
2.9466 |
1.0986 |
2.7492 |
1.7795 |
3.1321 |
| 2.5921 |
1.7718 |
3.7455 |
| H8 |
2.1055 |
2.9466 |
2.7492 |
1.0986 |
3.1321 |
1.7795 |
2.5921 |
| 3.7455 |
1.7718 |
| H9 |
2.1073 |
2.3573 |
1.0965 |
3.3906 |
1.7881 |
3.7370 |
1.7718 |
3.7455 |
| 4.2012 |
| H10 |
2.1073 |
2.3573 |
3.3906 |
1.0965 |
3.7370 |
1.7881 |
3.7455 |
1.7718 |
4.2012 |
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Maximum atom distance is 4.2012Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.057 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.290 |
|
N1 |
C3 |
H7 |
109.352 |
|
N1 |
C3 |
H9 |
109.618 |
|
N1 |
C4 |
H6 |
114.290 |
|
N1 |
C4 |
H8 |
109.352 |
|
N1 |
C4 |
H10 |
109.618 |
|
H2 |
N1 |
C3 |
109.190 |
|
H2 |
N1 |
C4 |
109.190 |
|
H5 |
C3 |
H7 |
107.403 |
|
H5 |
C3 |
H9 |
108.311 |
|
H6 |
C4 |
H8 |
107.403 |
|
H6 |
C4 |
H10 |
108.311 |
|
H7 |
C3 |
H9 |
107.647 |
|
H8 |
C4 |
H10 |
107.647 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.