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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0273 |
0.5904 |
0.0000 |
|
0.0724 |
0.5860 |
0.0273 |
| H2 |
-0.8062 |
1.1825 |
0.0000 |
|
0.1449 |
1.1735 |
-0.8062 |
| C3 |
0.0273 |
-0.2223 |
1.2106 |
|
1.1743 |
-0.3690 |
0.0273 |
| C4 |
0.0273 |
-0.2223 |
-1.2106 |
|
-1.2288 |
-0.0722 |
0.0273 |
| H5 |
-0.7932 |
-0.9758 |
1.2640 |
|
1.1349 |
-1.1234 |
-0.7932 |
| H6 |
-0.7932 |
-0.9758 |
-1.2640 |
|
-1.3741 |
-0.8136 |
-0.7932 |
| H7 |
0.9808 |
-0.7758 |
1.2786 |
|
1.1739 |
-0.9267 |
0.9808 |
| H8 |
0.9808 |
-0.7758 |
-1.2786 |
|
-1.3641 |
-0.6133 |
0.9808 |
| H9 |
-0.0443 |
0.4277 |
2.0976 |
|
2.1342 |
0.1674 |
-0.0443 |
| H10 |
-0.0443 |
0.4277 |
-2.0976 |
|
-2.0293 |
0.6815 |
-0.0443 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0224 |
1.4581 |
1.4581 |
2.1735 |
2.1735 |
2.1001 |
2.1001 |
2.1051 |
2.1051 |
| H2 |
1.0224 |
| 2.0332 |
2.0332 |
2.5012 |
2.5012 |
2.9433 |
2.9433 |
2.3559 |
2.3559 |
| C3 |
1.4581 |
2.0332 |
| 2.4213 |
1.1153 |
2.7139 |
1.1046 |
2.7225 |
1.1019 |
3.3722 |
| C4 |
1.4581 |
2.0332 |
2.4213 |
| 2.7139 |
1.1153 |
2.7225 |
1.1046 |
3.3722 |
1.1019 |
| H5 |
2.1735 |
2.5012 |
1.1153 |
2.7139 |
| 2.5280 |
1.7853 |
3.1068 |
1.7960 |
3.7190 |
| H6 |
2.1735 |
2.5012 |
2.7139 |
1.1153 |
2.5280 |
| 3.1068 |
1.7853 |
3.7190 |
1.7960 |
| H7 |
2.1001 |
2.9433 |
1.1046 |
2.7225 |
1.7853 |
3.1068 |
| 2.5572 |
1.7804 |
3.7280 |
| H8 |
2.1001 |
2.9433 |
2.7225 |
1.1046 |
3.1068 |
1.7853 |
2.5572 |
| 3.7280 |
1.7804 |
| H9 |
2.1051 |
2.3559 |
1.1019 |
3.3722 |
1.7960 |
3.7190 |
1.7804 |
3.7280 |
| 4.1951 |
| H10 |
2.1051 |
2.3559 |
3.3722 |
1.1019 |
3.7190 |
1.7960 |
3.7280 |
1.7804 |
4.1951 |
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Maximum atom distance is 4.1951Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.253 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.601 |
|
N1 |
C3 |
H7 |
109.292 |
|
N1 |
C3 |
H9 |
109.848 |
|
N1 |
C4 |
H6 |
114.601 |
|
N1 |
C4 |
H8 |
109.292 |
|
N1 |
C4 |
H10 |
109.848 |
|
H2 |
N1 |
C3 |
108.829 |
|
H2 |
N1 |
C4 |
108.829 |
|
H5 |
C3 |
H7 |
107.068 |
|
H5 |
C3 |
H9 |
108.192 |
|
H6 |
C4 |
H8 |
107.068 |
|
H6 |
C4 |
H10 |
108.192 |
|
H7 |
C3 |
H9 |
107.587 |
|
H8 |
C4 |
H10 |
107.587 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.