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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
CISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0272 |
0.5865 |
0.0000 |
|
0.0720 |
0.5820 |
0.0272 |
| H2 |
-0.7924 |
1.1808 |
0.0000 |
|
0.1449 |
1.1718 |
-0.7924 |
| C3 |
0.0272 |
-0.2232 |
1.2069 |
|
1.1704 |
-0.3697 |
0.0272 |
| C4 |
0.0272 |
-0.2232 |
-1.2069 |
|
-1.2252 |
-0.0734 |
0.0272 |
| H5 |
-0.7973 |
-0.9497 |
1.2578 |
|
1.1317 |
-1.0969 |
-0.7973 |
| H6 |
-0.7973 |
-0.9497 |
-1.2578 |
|
-1.3648 |
-0.7882 |
-0.7973 |
| H7 |
0.9644 |
-0.7796 |
1.2642 |
|
1.1590 |
-0.9289 |
0.9644 |
| H8 |
0.9644 |
-0.7796 |
-1.2642 |
|
-1.3504 |
-0.6185 |
0.9644 |
| H9 |
-0.0296 |
0.4256 |
2.0810 |
|
2.1175 |
0.1670 |
-0.0296 |
| H10 |
-0.0296 |
0.4256 |
-2.0810 |
|
-2.0130 |
0.6778 |
-0.0296 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0124 |
1.4534 |
1.4534 |
2.1498 |
2.1498 |
2.0839 |
2.0839 |
2.0880 |
2.0880 |
| H2 |
1.0124 |
| 2.0248 |
2.0248 |
2.4741 |
2.4741 |
2.9202 |
2.9202 |
2.3415 |
2.3415 |
| C3 |
1.4534 |
2.0248 |
| 2.4139 |
1.1001 |
2.6986 |
1.0914 |
2.7008 |
1.0901 |
3.3518 |
| C4 |
1.4534 |
2.0248 |
2.4139 |
| 2.6986 |
1.1001 |
2.7008 |
1.0914 |
3.3518 |
1.0901 |
| H5 |
2.1498 |
2.4741 |
1.1001 |
2.6986 |
| 2.5156 |
1.7699 |
3.0811 |
1.7772 |
3.6917 |
| H6 |
2.1498 |
2.4741 |
2.6986 |
1.1001 |
2.5156 |
| 3.0811 |
1.7699 |
3.6917 |
1.7772 |
| H7 |
2.0839 |
2.9202 |
1.0914 |
2.7008 |
1.7699 |
3.0811 |
| 2.5285 |
1.7629 |
3.6920 |
| H8 |
2.0839 |
2.9202 |
2.7008 |
1.0914 |
3.0811 |
1.7699 |
2.5285 |
| 3.6920 |
1.7629 |
| H9 |
2.0880 |
2.3415 |
1.0901 |
3.3518 |
1.7772 |
3.6917 |
1.7629 |
3.6920 |
| 4.1620 |
| H10 |
2.0880 |
2.3415 |
3.3518 |
1.0901 |
3.6917 |
1.7772 |
3.6920 |
1.7629 |
4.1620 |
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Maximum atom distance is 4.1620Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.288 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.972 |
|
N1 |
C3 |
H7 |
109.123 |
|
N1 |
C3 |
H9 |
109.529 |
|
N1 |
C4 |
H6 |
113.972 |
|
N1 |
C4 |
H8 |
109.123 |
|
N1 |
C4 |
H10 |
109.529 |
|
H2 |
N1 |
C3 |
109.088 |
|
H2 |
N1 |
C4 |
109.088 |
|
H5 |
C3 |
H7 |
107.728 |
|
H5 |
C3 |
H9 |
108.479 |
|
H6 |
C4 |
H8 |
107.728 |
|
H6 |
C4 |
H10 |
108.479 |
|
H7 |
C3 |
H9 |
107.826 |
|
H8 |
C4 |
H10 |
107.826 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.