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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
B3LYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0262 |
0.5761 |
0.0000 |
|
0.0702 |
0.5718 |
0.0262 |
| H2 |
-0.7611 |
1.2106 |
0.0000 |
|
0.1475 |
1.2015 |
-0.7611 |
| C3 |
0.0262 |
-0.2208 |
1.2165 |
|
1.1806 |
-0.3674 |
0.0262 |
| C4 |
0.0262 |
-0.2208 |
-1.2165 |
|
-1.2344 |
-0.0709 |
0.0262 |
| H5 |
-0.8098 |
-0.9353 |
1.2855 |
|
1.1619 |
-1.0850 |
-0.8098 |
| H6 |
-0.8098 |
-0.9353 |
-1.2855 |
|
-1.3899 |
-0.7716 |
-0.8098 |
| H7 |
0.9531 |
-0.7951 |
1.2761 |
|
1.1697 |
-0.9447 |
0.9531 |
| H8 |
0.9531 |
-0.7951 |
-1.2761 |
|
-1.3635 |
-0.6337 |
0.9531 |
| H9 |
-0.0117 |
0.4336 |
2.0878 |
|
2.1251 |
0.1760 |
-0.0117 |
| H10 |
-0.0117 |
0.4336 |
-2.0878 |
|
-2.0194 |
0.6848 |
-0.0117 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0111 |
1.4543 |
1.4543 |
2.1530 |
2.1530 |
2.0899 |
2.0899 |
2.0930 |
2.0930 |
| H2 |
1.0111 |
| 2.0368 |
2.0368 |
2.5019 |
2.5019 |
2.9308 |
2.9308 |
2.3503 |
2.3503 |
| C3 |
1.4543 |
2.0368 |
| 2.4331 |
1.1019 |
2.7330 |
1.0921 |
2.7208 |
1.0903 |
3.3687 |
| C4 |
1.4543 |
2.0368 |
2.4331 |
| 2.7330 |
1.1019 |
2.7208 |
1.0921 |
3.3687 |
1.0903 |
| H5 |
2.1530 |
2.5019 |
1.1019 |
2.7330 |
| 2.5709 |
1.7685 |
3.1128 |
1.7761 |
3.7269 |
| H6 |
2.1530 |
2.5019 |
2.7330 |
1.1019 |
2.5709 |
| 3.1128 |
1.7685 |
3.7269 |
1.7761 |
| H7 |
2.0899 |
2.9308 |
1.0921 |
2.7208 |
1.7685 |
3.1128 |
| 2.5523 |
1.7605 |
3.7090 |
| H8 |
2.0899 |
2.9308 |
2.7208 |
1.0921 |
3.1128 |
1.7685 |
2.5523 |
| 3.7090 |
1.7605 |
| H9 |
2.0930 |
2.3503 |
1.0903 |
3.3687 |
1.7761 |
3.7269 |
1.7605 |
3.7090 |
| 4.1756 |
| H10 |
2.0930 |
2.3503 |
3.3687 |
1.0903 |
3.7269 |
1.7761 |
3.7090 |
1.7605 |
4.1756 |
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Maximum atom distance is 4.1756Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
113.550 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.056 |
|
N1 |
C3 |
H7 |
109.501 |
|
N1 |
C3 |
H9 |
109.852 |
|
N1 |
C4 |
H6 |
114.056 |
|
N1 |
C4 |
H8 |
109.501 |
|
N1 |
C4 |
H10 |
109.852 |
|
H2 |
N1 |
C3 |
110.111 |
|
H2 |
N1 |
C4 |
110.111 |
|
H5 |
C3 |
H7 |
107.430 |
|
H5 |
C3 |
H9 |
108.230 |
|
H6 |
C4 |
H8 |
107.430 |
|
H6 |
C4 |
H10 |
108.230 |
|
H7 |
C3 |
H9 |
107.550 |
|
H8 |
C4 |
H10 |
107.550 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.