|
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
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0268 |
0.5887 |
0.0000 |
|
0.0000 |
0.5808 |
0.0997 |
| H2 |
-0.7891 |
1.1842 |
0.0000 |
|
0.0000 |
1.2730 |
-0.6359 |
| C3 |
0.0268 |
-0.2233 |
1.1980 |
|
1.1980 |
-0.2249 |
-0.0012 |
| C4 |
0.0268 |
-0.2233 |
-1.1980 |
|
-1.1980 |
-0.2249 |
-0.0012 |
| H5 |
-0.7921 |
-0.9546 |
1.2490 |
|
1.2490 |
-0.8488 |
-0.9045 |
| H6 |
-0.7921 |
-0.9546 |
-1.2490 |
|
-1.2490 |
-0.8488 |
-0.9045 |
| H7 |
0.9644 |
-0.7766 |
1.2542 |
|
1.2542 |
-0.8904 |
0.8604 |
| H8 |
0.9644 |
-0.7766 |
-1.2542 |
|
-1.2542 |
-0.8904 |
0.8604 |
| H9 |
-0.0320 |
0.4184 |
2.0755 |
|
2.0755 |
0.4191 |
0.0202 |
| H10 |
-0.0320 |
0.4184 |
-2.0755 |
|
-2.0755 |
0.4191 |
0.0202 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0101 |
1.4473 |
1.4473 |
2.1476 |
2.1476 |
2.0776 |
2.0776 |
2.0833 |
2.0833 |
| H2 |
1.0101 |
| 2.0204 |
2.0204 |
2.4767 |
2.4767 |
2.9142 |
2.9142 |
2.3383 |
2.3383 |
| C3 |
1.4473 |
2.0204 |
| 2.3961 |
1.0990 |
2.6820 |
1.0901 |
2.6831 |
1.0887 |
3.3364 |
| C4 |
1.4473 |
2.0204 |
2.3961 |
| 2.6820 |
1.0990 |
2.6831 |
1.0901 |
3.3364 |
1.0887 |
| H5 |
2.1476 |
2.4767 |
1.0990 |
2.6820 |
| 2.4979 |
1.7654 |
3.0631 |
1.7737 |
3.6763 |
| H6 |
2.1476 |
2.4767 |
2.6820 |
1.0990 |
2.4979 |
| 3.0631 |
1.7654 |
3.6763 |
1.7737 |
| H7 |
2.0776 |
2.9142 |
1.0901 |
2.6831 |
1.7654 |
3.0631 |
| 2.5085 |
1.7594 |
3.6754 |
| H8 |
2.0776 |
2.9142 |
2.6831 |
1.0901 |
3.0631 |
1.7654 |
2.5085 |
| 3.6754 |
1.7594 |
| H9 |
2.0833 |
2.3383 |
1.0887 |
3.3364 |
1.7737 |
3.6763 |
1.7594 |
3.6754 |
| 4.1511 |
| H10 |
2.0833 |
2.3383 |
3.3364 |
1.0887 |
3.6763 |
1.7737 |
3.6754 |
1.7594 |
4.1511 |
|
Maximum atom distance is 4.1511Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
111.740 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.310 |
|
N1 |
C3 |
H7 |
109.113 |
|
N1 |
C3 |
H9 |
109.662 |
|
N1 |
C4 |
H6 |
114.310 |
|
N1 |
C4 |
H8 |
109.113 |
|
N1 |
C4 |
H10 |
109.662 |
|
H2 |
N1 |
C3 |
109.314 |
|
H2 |
N1 |
C4 |
109.314 |
|
H5 |
C3 |
H7 |
107.502 |
|
H5 |
C3 |
H9 |
108.338 |
|
H6 |
C4 |
H8 |
107.502 |
|
H6 |
C4 |
H10 |
108.338 |
|
H7 |
C3 |
H9 |
107.701 |
|
H8 |
C4 |
H10 |
107.701 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.