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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0273 |
0.5905 |
0.0000 |
|
0.0725 |
0.5861 |
0.0273 |
| H2 |
-0.8062 |
1.1840 |
0.0000 |
|
0.1453 |
1.1750 |
-0.8062 |
| C3 |
0.0273 |
-0.2228 |
1.2108 |
|
1.1743 |
-0.3697 |
0.0273 |
| C4 |
0.0273 |
-0.2228 |
-1.2108 |
|
-1.2290 |
-0.0725 |
0.0273 |
| H5 |
-0.7969 |
-0.9715 |
1.2663 |
|
1.1376 |
-1.1196 |
-0.7969 |
| H6 |
-0.7969 |
-0.9715 |
-1.2663 |
|
-1.3760 |
-0.8088 |
-0.7969 |
| H7 |
0.9774 |
-0.7782 |
1.2790 |
|
1.1739 |
-0.9292 |
0.9774 |
| H8 |
0.9774 |
-0.7782 |
-1.2790 |
|
-1.3648 |
-0.6154 |
0.9774 |
| H9 |
-0.0370 |
0.4275 |
2.0965 |
|
2.1331 |
0.1671 |
-0.0370 |
| H10 |
-0.0370 |
0.4275 |
-2.0965 |
|
-2.0282 |
0.6815 |
-0.0370 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0232 |
1.4586 |
1.4586 |
2.1732 |
2.1732 |
2.1004 |
2.1004 |
2.1038 |
2.1038 |
| H2 |
1.0232 |
| 2.0346 |
2.0346 |
2.5000 |
2.5000 |
2.9440 |
2.9440 |
2.3578 |
2.3578 |
| C3 |
1.4586 |
2.0346 |
| 2.4216 |
1.1149 |
2.7159 |
1.1026 |
2.7222 |
1.1007 |
3.3712 |
| C4 |
1.4586 |
2.0346 |
2.4216 |
| 2.7159 |
1.1149 |
2.7222 |
1.1026 |
3.3712 |
1.1007 |
| H5 |
2.1732 |
2.5000 |
1.1149 |
2.7159 |
| 2.5327 |
1.7849 |
3.1088 |
1.7955 |
3.7207 |
| H6 |
2.1732 |
2.5000 |
2.7159 |
1.1149 |
2.5327 |
| 3.1088 |
1.7849 |
3.7207 |
1.7955 |
| H7 |
2.1004 |
2.9440 |
1.1026 |
2.7222 |
1.7849 |
3.1088 |
| 2.5580 |
1.7751 |
3.7251 |
| H8 |
2.1004 |
2.9440 |
2.7222 |
1.1026 |
3.1088 |
1.7849 |
2.5580 |
| 3.7251 |
1.7751 |
| H9 |
2.1038 |
2.3578 |
1.1007 |
3.3712 |
1.7955 |
3.7207 |
1.7751 |
3.7251 |
| 4.1930 |
| H10 |
2.1038 |
2.3578 |
3.3712 |
1.1007 |
3.7207 |
1.7955 |
3.7251 |
1.7751 |
4.1930 |
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Maximum atom distance is 4.1930Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.221 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.571 |
|
N1 |
C3 |
H7 |
109.403 |
|
N1 |
C3 |
H9 |
109.788 |
|
N1 |
C4 |
H6 |
114.571 |
|
N1 |
C4 |
H8 |
109.403 |
|
N1 |
C4 |
H10 |
109.788 |
|
H2 |
N1 |
C3 |
108.870 |
|
H2 |
N1 |
C4 |
108.870 |
|
H5 |
C3 |
H7 |
107.196 |
|
H5 |
C3 |
H9 |
108.268 |
|
H6 |
C4 |
H8 |
107.196 |
|
H6 |
C4 |
H10 |
108.268 |
|
H7 |
C3 |
H9 |
107.347 |
|
H8 |
C4 |
H10 |
107.347 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.