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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
G2
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
0.0267 |
0.5866 |
0.0000 |
| H2 |
-0.7895 |
1.1929 |
0.0000 |
| C3 |
0.0267 |
-0.2237 |
1.2057 |
| C4 |
0.0267 |
-0.2237 |
-1.2057 |
| H5 |
-0.7987 |
-0.9549 |
1.2625 |
| H6 |
-0.7987 |
-0.9549 |
-1.2625 |
| H7 |
0.9671 |
-0.7803 |
1.2597 |
| H8 |
0.9671 |
-0.7803 |
-1.2597 |
| H9 |
-0.0273 |
0.4280 |
2.0813 |
| H10 |
-0.0273 |
0.4280 |
-2.0813 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0167 |
1.4527 |
1.4527 |
2.1567 |
2.1567 |
2.0832 |
2.0832 |
2.0880 |
2.0880 |
| H2 |
1.0167 |
| 2.0314 |
2.0314 |
2.4913 |
2.4913 |
2.9268 |
2.9268 |
2.3447 |
2.3447 |
| C3 |
1.4527 |
2.0314 |
| 2.4113 |
1.1041 |
2.7033 |
1.0941 |
2.6967 |
1.0929 |
3.3514 |
| C4 |
1.4527 |
2.0314 |
2.4113 |
| 2.7033 |
1.1041 |
2.6967 |
1.0941 |
3.3514 |
1.0929 |
| H5 |
2.1567 |
2.4913 |
1.1041 |
2.7033 |
| 2.5250 |
1.7744 |
3.0838 |
1.7826 |
3.6998 |
| H6 |
2.1567 |
2.4913 |
2.7033 |
1.1041 |
2.5250 |
| 3.0838 |
1.7744 |
3.6998 |
1.7826 |
| H7 |
2.0832 |
2.9268 |
1.0941 |
2.6967 |
1.7744 |
3.0838 |
| 2.5193 |
1.7675 |
3.6893 |
| H8 |
2.0832 |
2.9268 |
2.6967 |
1.0941 |
3.0838 |
1.7744 |
2.5193 |
| 3.6893 |
1.7675 |
| H9 |
2.0880 |
2.3447 |
1.0929 |
3.3514 |
1.7826 |
3.6998 |
1.7675 |
3.6893 |
| 4.1626 |
| H10 |
2.0880 |
2.3447 |
3.3514 |
1.0929 |
3.6998 |
1.7826 |
3.6893 |
1.7675 |
4.1626 |
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Maximum atom distance is 4.1626Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.