|
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
QCISD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0269 |
0.5877 |
0.0000 |
|
0.0000 |
0.5797 |
0.1000 |
| H2 |
-0.7879 |
1.1866 |
0.0000 |
|
0.0000 |
1.2757 |
-0.6336 |
| C3 |
0.0269 |
-0.2231 |
1.2069 |
|
1.2069 |
-0.2247 |
-0.0012 |
| C4 |
0.0269 |
-0.2231 |
-1.2069 |
|
-1.2069 |
-0.2247 |
-0.0012 |
| H5 |
-0.7976 |
-0.9530 |
1.2623 |
|
1.2623 |
-0.8460 |
-0.9103 |
| H6 |
-0.7976 |
-0.9530 |
-1.2623 |
|
-1.2623 |
-0.8460 |
-0.9103 |
| H7 |
0.9653 |
-0.7826 |
1.2657 |
|
1.2657 |
-0.8970 |
0.8601 |
| H8 |
0.9653 |
-0.7826 |
-1.2657 |
|
-1.2657 |
-0.8970 |
0.8601 |
| H9 |
-0.0292 |
0.4242 |
2.0850 |
|
2.0850 |
0.4245 |
0.0240 |
| H10 |
-0.0292 |
0.4242 |
-2.0850 |
|
-2.0850 |
0.4245 |
0.0240 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0112 |
1.4540 |
1.4540 |
2.1557 |
2.1557 |
2.0881 |
2.0881 |
2.0922 |
2.0922 |
| H2 |
1.0112 |
| 2.0268 |
2.0268 |
2.4843 |
2.4843 |
2.9246 |
2.9246 |
2.3461 |
2.3461 |
| C3 |
1.4540 |
2.0268 |
| 2.4139 |
1.1025 |
2.7037 |
1.0941 |
2.7032 |
1.0923 |
3.3555 |
| C4 |
1.4540 |
2.0268 |
2.4139 |
| 2.7037 |
1.1025 |
2.7032 |
1.0941 |
3.3555 |
1.0923 |
| H5 |
2.1557 |
2.4843 |
1.1025 |
2.7037 |
| 2.5246 |
1.7711 |
3.0867 |
1.7788 |
3.7003 |
| H6 |
2.1557 |
2.4843 |
2.7037 |
1.1025 |
2.5246 |
| 3.0867 |
1.7711 |
3.7003 |
1.7788 |
| H7 |
2.0881 |
2.9246 |
1.0941 |
2.7032 |
1.7711 |
3.0867 |
| 2.5313 |
1.7654 |
3.6976 |
| H8 |
2.0881 |
2.9246 |
2.7032 |
1.0941 |
3.0867 |
1.7711 |
2.5313 |
| 3.6976 |
1.7654 |
| H9 |
2.0922 |
2.3461 |
1.0923 |
3.3555 |
1.7788 |
3.7003 |
1.7654 |
3.6976 |
| 4.1700 |
| H10 |
2.0922 |
2.3461 |
3.3555 |
1.0923 |
3.7003 |
1.7788 |
3.6976 |
1.7654 |
4.1700 |
|
Maximum atom distance is 4.1700Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.217 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.257 |
|
N1 |
C3 |
H7 |
109.250 |
|
N1 |
C3 |
H9 |
109.683 |
|
N1 |
C4 |
H6 |
114.257 |
|
N1 |
C4 |
H8 |
109.250 |
|
N1 |
C4 |
H10 |
109.683 |
|
H2 |
N1 |
C3 |
109.286 |
|
H2 |
N1 |
C4 |
109.286 |
|
H5 |
C3 |
H7 |
107.468 |
|
H5 |
C3 |
H9 |
108.277 |
|
H6 |
C4 |
H8 |
107.468 |
|
H6 |
C4 |
H10 |
108.277 |
|
H7 |
C3 |
H9 |
107.691 |
|
H8 |
C4 |
H10 |
107.691 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.