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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
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0268 |
0.5864 |
0.0000 |
|
-0.0716 |
0.5820 |
0.0268 |
| H2 |
-0.7895 |
1.1949 |
0.0000 |
|
-0.1460 |
1.1860 |
-0.7895 |
| C3 |
0.0268 |
-0.2237 |
1.2115 |
|
1.2298 |
-0.0741 |
0.0268 |
| C4 |
0.0268 |
-0.2237 |
-1.2115 |
|
-1.1751 |
-0.3700 |
0.0268 |
| H5 |
-0.8030 |
-0.9547 |
1.2707 |
|
1.3778 |
-0.7923 |
-0.8030 |
| H6 |
-0.8030 |
-0.9547 |
-1.2707 |
|
-1.1445 |
-1.1027 |
-0.8030 |
| H7 |
0.9688 |
-0.7847 |
1.2681 |
|
1.3544 |
-0.6239 |
0.9688 |
| H8 |
0.9688 |
-0.7847 |
-1.2681 |
|
-1.1627 |
-0.9337 |
0.9688 |
| H9 |
-0.0256 |
0.4317 |
2.0890 |
|
2.0206 |
0.6836 |
-0.0256 |
| H10 |
-0.0256 |
0.4317 |
-2.0890 |
|
-2.1261 |
0.1733 |
-0.0256 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0182 |
1.4574 |
1.4574 |
2.1629 |
2.1629 |
2.0917 |
2.0917 |
2.0954 |
2.0954 |
| H2 |
1.0182 |
| 2.0364 |
2.0364 |
2.4971 |
2.4971 |
2.9358 |
2.9358 |
2.3516 |
2.3516 |
| C3 |
1.4574 |
2.0364 |
| 2.4230 |
1.1074 |
2.7174 |
1.0979 |
2.7112 |
1.0965 |
3.3654 |
| C4 |
1.4574 |
2.0364 |
2.4230 |
| 2.7174 |
1.1074 |
2.7112 |
1.0979 |
3.3654 |
1.0965 |
| H5 |
2.1629 |
2.4971 |
1.1074 |
2.7174 |
| 2.5413 |
1.7800 |
3.1006 |
1.7878 |
3.7167 |
| H6 |
2.1629 |
2.4971 |
2.7174 |
1.1074 |
2.5413 |
| 3.1006 |
1.7800 |
3.7167 |
1.7878 |
| H7 |
2.0917 |
2.9358 |
1.0979 |
2.7112 |
1.7800 |
3.1006 |
| 2.5361 |
1.7727 |
3.7065 |
| H8 |
2.0917 |
2.9358 |
2.7112 |
1.0979 |
3.1006 |
1.7800 |
2.5361 |
| 3.7065 |
1.7727 |
| H9 |
2.0954 |
2.3516 |
1.0965 |
3.3654 |
1.7878 |
3.7167 |
1.7727 |
3.7065 |
| 4.1780 |
| H10 |
2.0954 |
2.3516 |
3.3654 |
1.0965 |
3.7167 |
1.7878 |
3.7065 |
1.7727 |
4.1780 |
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Maximum atom distance is 4.1780Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.458 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.287 |
|
N1 |
C3 |
H7 |
109.076 |
|
N1 |
C3 |
H9 |
109.450 |
|
N1 |
C4 |
H6 |
114.287 |
|
N1 |
C4 |
H8 |
109.076 |
|
N1 |
C4 |
H10 |
109.450 |
|
H2 |
N1 |
C3 |
109.403 |
|
H2 |
N1 |
C4 |
109.403 |
|
H5 |
C3 |
H7 |
107.637 |
|
H5 |
C3 |
H9 |
108.420 |
|
H6 |
C4 |
H8 |
107.637 |
|
H6 |
C4 |
H10 |
108.420 |
|
H7 |
C3 |
H9 |
107.769 |
|
H8 |
C4 |
H10 |
107.769 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.