|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0266 |
0.5792 |
0.0000 |
|
0.0643 |
0.5756 |
0.0266 |
H2 |
-0.7771 |
1.1970 |
0.0000 |
|
0.1329 |
1.1896 |
-0.7771 |
C3 |
0.0266 |
-0.2207 |
1.2089 |
|
1.1769 |
-0.3535 |
0.0266 |
C4 |
0.0266 |
-0.2207 |
-1.2089 |
|
-1.2259 |
-0.0851 |
0.0266 |
H5 |
-0.8056 |
-0.9500 |
1.2673 |
|
1.1540 |
-1.0848 |
-0.8056 |
H6 |
-0.8056 |
-0.9500 |
-1.2673 |
|
-1.3649 |
-0.8034 |
-0.8056 |
H7 |
0.9669 |
-0.7854 |
1.2704 |
|
1.1754 |
-0.9216 |
0.9669 |
H8 |
0.9669 |
-0.7854 |
-1.2704 |
|
-1.3498 |
-0.6394 |
0.9669 |
H9 |
-0.0252 |
0.4337 |
2.0873 |
|
2.1226 |
0.1993 |
-0.0252 |
H10 |
-0.0252 |
0.4337 |
-2.0873 |
|
-2.0263 |
0.6628 |
-0.0252 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.0137 |
1.4496 |
1.4496 |
2.1533 |
2.1533 |
2.0881 |
2.0881 |
2.0930 |
2.0930 |
H2 |
1.0137 |
| 2.0291 |
2.0291 |
2.4932 |
2.4932 |
2.9300 |
2.9300 |
2.3463 |
2.3463 |
C3 |
1.4496 |
2.0291 |
| 2.4178 |
1.1081 |
2.7122 |
1.0985 |
2.7111 |
1.0966 |
3.3610 |
C4 |
1.4496 |
2.0291 |
2.4178 |
| 2.7122 |
1.1081 |
2.7111 |
1.0985 |
3.3610 |
1.0966 |
H5 |
2.1533 |
2.4932 |
1.1081 |
2.7122 |
| 2.5345 |
1.7801 |
3.0998 |
1.7878 |
3.7117 |
H6 |
2.1533 |
2.4932 |
2.7122 |
1.1081 |
2.5345 |
| 3.0998 |
1.7801 |
3.7117 |
1.7878 |
H7 |
2.0881 |
2.9300 |
1.0985 |
2.7111 |
1.7801 |
3.0998 |
| 2.5409 |
1.7713 |
3.7074 |
H8 |
2.0881 |
2.9300 |
2.7111 |
1.0985 |
3.0998 |
1.7801 |
2.5409 |
| 3.7074 |
1.7713 |
H9 |
2.0930 |
2.3463 |
1.0966 |
3.3610 |
1.7878 |
3.7117 |
1.7713 |
3.7074 |
| 4.1746 |
H10 |
2.0930 |
2.3463 |
3.3610 |
1.0966 |
3.7117 |
1.7878 |
3.7074 |
1.7713 |
4.1746 |
|
Maximum atom distance is 4.1746Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
N1 |
C4 |
113.018 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
114.022 |
|
N1 |
C3 |
H7 |
109.289 |
N1 |
C3 |
H9 |
109.800 |
|
N1 |
C4 |
H6 |
114.022 |
N1 |
C4 |
H8 |
109.289 |
|
N1 |
C4 |
H10 |
109.800 |
H2 |
N1 |
C3 |
109.650 |
|
H2 |
N1 |
C4 |
109.650 |
H5 |
C3 |
H7 |
107.554 |
|
H5 |
C3 |
H9 |
108.370 |
H6 |
C4 |
H8 |
107.554 |
|
H6 |
C4 |
H10 |
108.370 |
H7 |
C3 |
H9 |
107.595 |
|
H8 |
C4 |
H10 |
107.595 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.