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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
wB97X-D/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0241 |
0.5808 |
0.0000 |
|
0.0000 |
0.5739 |
0.0926 |
| H2 |
-0.7255 |
1.2737 |
0.0000 |
|
0.0000 |
1.3504 |
-0.5700 |
| C3 |
0.0241 |
-0.2258 |
1.2276 |
|
1.2276 |
-0.2270 |
-0.0027 |
| C4 |
0.0241 |
-0.2258 |
-1.2276 |
|
-1.2276 |
-0.2270 |
-0.0027 |
| H5 |
-0.8310 |
-0.9234 |
1.3157 |
|
1.3157 |
-0.8188 |
-0.9343 |
| H6 |
-0.8310 |
-0.9234 |
-1.3157 |
|
-1.3157 |
-0.8188 |
-0.9343 |
| H7 |
0.9405 |
-0.8253 |
1.2640 |
|
1.2640 |
-0.9306 |
0.8365 |
| H8 |
0.9405 |
-0.8253 |
-1.2640 |
|
-1.2640 |
-0.9306 |
0.8365 |
| H9 |
0.0240 |
0.4336 |
2.1009 |
|
2.1009 |
0.4277 |
0.0750 |
| H10 |
0.0240 |
0.4336 |
-2.1009 |
|
-2.1009 |
0.4277 |
0.0750 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0207 |
1.4689 |
1.4689 |
2.1737 |
2.1737 |
2.1012 |
2.1012 |
2.1061 |
2.1061 |
| H2 |
1.0207 |
| 2.0778 |
2.0778 |
2.5631 |
2.5631 |
2.9629 |
2.9629 |
2.3835 |
2.3835 |
| C3 |
1.4689 |
2.0778 |
| 2.4552 |
1.1071 |
2.7725 |
1.0957 |
2.7217 |
1.0942 |
3.3932 |
| C4 |
1.4689 |
2.0778 |
2.4552 |
| 2.7725 |
1.1071 |
2.7217 |
1.0957 |
3.3932 |
1.0942 |
| H5 |
2.1737 |
2.5631 |
1.1071 |
2.7725 |
| 2.6315 |
1.7750 |
3.1310 |
1.7857 |
3.7744 |
| H6 |
2.1737 |
2.5631 |
2.7725 |
1.1071 |
2.6315 |
| 3.1310 |
1.7750 |
3.7744 |
1.7857 |
| H7 |
2.1012 |
2.9629 |
1.0957 |
2.7217 |
1.7750 |
3.1310 |
| 2.5280 |
1.7679 |
3.7078 |
| H8 |
2.1012 |
2.9629 |
2.7217 |
1.0957 |
3.1310 |
1.7750 |
2.5280 |
| 3.7078 |
1.7679 |
| H9 |
2.1061 |
2.3835 |
1.0942 |
3.3932 |
1.7857 |
3.7744 |
1.7679 |
3.7078 |
| 4.2018 |
| H10 |
2.1061 |
2.3835 |
3.3932 |
1.0942 |
3.7744 |
1.7857 |
3.7078 |
1.7679 |
4.2018 |
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Maximum atom distance is 4.2018Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.387 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.364 |
|
N1 |
C3 |
H7 |
109.162 |
|
N1 |
C3 |
H9 |
109.641 |
|
N1 |
C4 |
H6 |
114.364 |
|
N1 |
C4 |
H8 |
109.162 |
|
N1 |
C4 |
H10 |
109.641 |
|
H2 |
N1 |
C3 |
111.883 |
|
H2 |
N1 |
C4 |
111.883 |
|
H5 |
C3 |
H7 |
107.371 |
|
H5 |
C3 |
H9 |
108.424 |
|
H6 |
C4 |
H8 |
107.371 |
|
H6 |
C4 |
H10 |
108.424 |
|
H7 |
C3 |
H9 |
107.657 |
|
H8 |
C4 |
H10 |
107.657 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.