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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
B3PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0270 |
0.5825 |
0.0000 |
|
0.0713 |
0.5781 |
0.0270 |
| H2 |
-0.7981 |
1.1817 |
0.0000 |
|
0.1446 |
1.1729 |
-0.7981 |
| C3 |
0.0270 |
-0.2196 |
1.2075 |
|
1.1715 |
-0.3657 |
0.0270 |
| C4 |
0.0270 |
-0.2196 |
-1.2075 |
|
-1.2253 |
-0.0702 |
0.0270 |
| H5 |
-0.8024 |
-0.9603 |
1.2738 |
|
1.1467 |
-1.1089 |
-0.8024 |
| H6 |
-0.8024 |
-0.9603 |
-1.2738 |
|
-1.3817 |
-0.7972 |
-0.8024 |
| H7 |
0.9720 |
-0.7853 |
1.2754 |
|
1.1697 |
-0.9354 |
0.9720 |
| H8 |
0.9720 |
-0.7853 |
-1.2754 |
|
-1.3619 |
-0.6233 |
0.9720 |
| H9 |
-0.0273 |
0.4335 |
2.0923 |
|
2.1296 |
0.1742 |
-0.0273 |
| H10 |
-0.0273 |
0.4335 |
-2.0923 |
|
-2.0235 |
0.6862 |
-0.0273 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0198 |
1.4496 |
1.4496 |
2.1658 |
2.1658 |
2.0953 |
2.0953 |
2.0983 |
2.0983 |
| H2 |
1.0198 |
| 2.0255 |
2.0255 |
2.4921 |
2.4921 |
2.9375 |
2.9375 |
2.3520 |
2.3520 |
| C3 |
1.4496 |
2.0255 |
| 2.4149 |
1.1139 |
2.7190 |
1.1034 |
2.7161 |
1.1011 |
3.3642 |
| C4 |
1.4496 |
2.0255 |
2.4149 |
| 2.7190 |
1.1139 |
2.7161 |
1.1034 |
3.3642 |
1.1011 |
| H5 |
2.1658 |
2.4921 |
1.1139 |
2.7190 |
| 2.5476 |
1.7830 |
3.1108 |
1.7925 |
3.7248 |
| H6 |
2.1658 |
2.4921 |
2.7190 |
1.1139 |
2.5476 |
| 3.1108 |
1.7830 |
3.7248 |
1.7925 |
| H7 |
2.0953 |
2.9375 |
1.1034 |
2.7161 |
1.7830 |
3.1108 |
| 2.5507 |
1.7752 |
3.7182 |
| H8 |
2.0953 |
2.9375 |
2.7161 |
1.1034 |
3.1108 |
1.7830 |
2.5507 |
| 3.7182 |
1.7752 |
| H9 |
2.0983 |
2.3520 |
1.1011 |
3.3642 |
1.7925 |
3.7248 |
1.7752 |
3.7182 |
| 4.1846 |
| H10 |
2.0983 |
2.3520 |
3.3642 |
1.1011 |
3.7248 |
1.7925 |
3.7182 |
1.7752 |
4.1846 |
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Maximum atom distance is 4.1846Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.806 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.678 |
|
N1 |
C3 |
H7 |
109.568 |
|
N1 |
C3 |
H9 |
109.947 |
|
N1 |
C4 |
H6 |
114.678 |
|
N1 |
C4 |
H8 |
109.568 |
|
N1 |
C4 |
H10 |
109.947 |
|
H2 |
N1 |
C3 |
108.975 |
|
H2 |
N1 |
C4 |
108.975 |
|
H5 |
C3 |
H7 |
107.046 |
|
H5 |
C3 |
H9 |
108.045 |
|
H6 |
C4 |
H8 |
107.046 |
|
H6 |
C4 |
H10 |
108.045 |
|
H7 |
C3 |
H9 |
107.270 |
|
H8 |
C4 |
H10 |
107.270 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.