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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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0263 |
0.5806 |
0.0000 |
|
0.0715 |
0.5762 |
0.0263 |
| H2 |
-0.7728 |
1.2121 |
0.0000 |
|
0.1492 |
1.2029 |
-0.7728 |
| C3 |
0.0263 |
-0.2217 |
1.2156 |
|
1.1791 |
-0.3696 |
0.0263 |
| C4 |
0.0263 |
-0.2217 |
-1.2156 |
|
-1.2337 |
-0.0703 |
0.0263 |
| H5 |
-0.8111 |
-0.9480 |
1.2841 |
|
1.1576 |
-1.0989 |
-0.8111 |
| H6 |
-0.8111 |
-0.9480 |
-1.2841 |
|
-1.3910 |
-0.7828 |
-0.8111 |
| H7 |
0.9634 |
-0.7948 |
1.2750 |
|
1.1674 |
-0.9457 |
0.9634 |
| H8 |
0.9634 |
-0.7948 |
-1.2750 |
|
-1.3631 |
-0.6319 |
0.9634 |
| H9 |
-0.0155 |
0.4349 |
2.0949 |
|
2.1325 |
0.1737 |
-0.0155 |
| H10 |
-0.0155 |
0.4349 |
-2.0949 |
|
-2.0254 |
0.6895 |
-0.0155 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0185 |
1.4565 |
1.4565 |
2.1649 |
2.1649 |
2.0965 |
2.0965 |
2.1004 |
2.1004 |
| H2 |
1.0185 |
| 2.0425 |
2.0425 |
2.5132 |
2.5132 |
2.9441 |
2.9441 |
2.3593 |
2.3593 |
| C3 |
1.4565 |
2.0425 |
| 2.4313 |
1.1107 |
2.7345 |
1.1001 |
2.7221 |
1.0982 |
3.3753 |
| C4 |
1.4565 |
2.0425 |
2.4313 |
| 2.7345 |
1.1107 |
2.7221 |
1.1001 |
3.3753 |
1.0982 |
| H5 |
2.1649 |
2.5132 |
1.1107 |
2.7345 |
| 2.5681 |
1.7811 |
3.1178 |
1.7897 |
3.7367 |
| H6 |
2.1649 |
2.5132 |
2.7345 |
1.1107 |
2.5681 |
| 3.1178 |
1.7811 |
3.7367 |
1.7897 |
| H7 |
2.0965 |
2.9441 |
1.1001 |
2.7221 |
1.7811 |
3.1178 |
| 2.5499 |
1.7728 |
3.7184 |
| H8 |
2.0965 |
2.9441 |
2.7221 |
1.1001 |
3.1178 |
1.7811 |
2.5499 |
| 3.7184 |
1.7728 |
| H9 |
2.1004 |
2.3593 |
1.0982 |
3.3753 |
1.7897 |
3.7367 |
1.7728 |
3.7184 |
| 4.1898 |
| H10 |
2.1004 |
2.3593 |
3.3753 |
1.0982 |
3.7367 |
1.7897 |
3.7184 |
1.7728 |
4.1898 |
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Maximum atom distance is 4.1898Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.156 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.309 |
|
N1 |
C3 |
H7 |
109.390 |
|
N1 |
C3 |
H9 |
109.814 |
|
N1 |
C4 |
H6 |
114.309 |
|
N1 |
C4 |
H8 |
109.390 |
|
N1 |
C4 |
H10 |
109.814 |
|
H2 |
N1 |
C3 |
109.969 |
|
H2 |
N1 |
C4 |
109.969 |
|
H5 |
C3 |
H7 |
107.349 |
|
H5 |
C3 |
H9 |
108.238 |
|
H6 |
C4 |
H8 |
107.349 |
|
H6 |
C4 |
H10 |
108.238 |
|
H7 |
C3 |
H9 |
107.503 |
|
H8 |
C4 |
H10 |
107.503 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.