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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
MP2/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0267 |
0.5869 |
0.0000 |
|
0.0000 |
0.5789 |
0.0999 |
| H2 |
-0.7896 |
1.1934 |
0.0000 |
|
0.0000 |
1.2828 |
-0.6342 |
| C3 |
0.0267 |
-0.2239 |
1.2071 |
|
1.2071 |
-0.2255 |
-0.0015 |
| C4 |
0.0267 |
-0.2239 |
-1.2071 |
|
-1.2071 |
-0.2255 |
-0.0015 |
| H5 |
-0.7991 |
-0.9551 |
1.2645 |
|
1.2645 |
-0.8477 |
-0.9122 |
| H6 |
-0.7991 |
-0.9551 |
-1.2645 |
|
-1.2645 |
-0.8477 |
-0.9122 |
| H7 |
0.9674 |
-0.7808 |
1.2612 |
|
1.2612 |
-0.8956 |
0.8622 |
| H8 |
0.9674 |
-0.7808 |
-1.2612 |
|
-1.2612 |
-0.8956 |
0.8622 |
| H9 |
-0.0271 |
0.4285 |
2.0828 |
|
2.0828 |
0.4285 |
0.0267 |
| H10 |
-0.0271 |
0.4285 |
-2.0828 |
|
-2.0828 |
0.4285 |
0.0267 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0169 |
1.4541 |
1.4541 |
2.1584 |
2.1584 |
2.0847 |
2.0847 |
2.0895 |
2.0895 |
| H2 |
1.0169 |
| 2.0328 |
2.0328 |
2.4930 |
2.4930 |
2.9283 |
2.9283 |
2.3462 |
2.3462 |
| C3 |
1.4541 |
2.0328 |
| 2.4142 |
1.1045 |
2.7065 |
1.0945 |
2.6995 |
1.0933 |
3.3544 |
| C4 |
1.4541 |
2.0328 |
2.4142 |
| 2.7065 |
1.1045 |
2.6995 |
1.0945 |
3.3544 |
1.0933 |
| H5 |
2.1584 |
2.4930 |
1.1045 |
2.7065 |
| 2.5289 |
1.7751 |
3.0870 |
1.7833 |
3.7033 |
| H6 |
2.1584 |
2.4930 |
2.7065 |
1.1045 |
2.5289 |
| 3.0870 |
1.7751 |
3.7033 |
1.7833 |
| H7 |
2.0847 |
2.9283 |
1.0945 |
2.6995 |
1.7751 |
3.0870 |
| 2.5223 |
1.7681 |
3.6923 |
| H8 |
2.0847 |
2.9283 |
2.6995 |
1.0945 |
3.0870 |
1.7751 |
2.5223 |
| 3.6923 |
1.7681 |
| H9 |
2.0895 |
2.3462 |
1.0933 |
3.3544 |
1.7833 |
3.7033 |
1.7681 |
3.6923 |
| 4.1655 |
| H10 |
2.0895 |
2.3462 |
3.3544 |
1.0933 |
3.7033 |
1.7833 |
3.6923 |
1.7681 |
4.1655 |
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Maximum atom distance is 4.1655Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.225 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.345 |
|
N1 |
C3 |
H7 |
108.946 |
|
N1 |
C3 |
H9 |
109.400 |
|
N1 |
C4 |
H6 |
114.345 |
|
N1 |
C4 |
H8 |
108.946 |
|
N1 |
C4 |
H10 |
109.400 |
|
H2 |
N1 |
C3 |
109.423 |
|
H2 |
N1 |
C4 |
109.423 |
|
H5 |
C3 |
H7 |
107.650 |
|
H5 |
C3 |
H9 |
108.465 |
|
H6 |
C4 |
H8 |
107.650 |
|
H6 |
C4 |
H10 |
108.465 |
|
H7 |
C3 |
H9 |
107.837 |
|
H8 |
C4 |
H10 |
107.837 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.