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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
BLYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0265 |
0.6005 |
0.0000 |
|
0.0736 |
0.5960 |
0.0265 |
| H2 |
-0.7960 |
1.2309 |
0.0000 |
|
0.1508 |
1.2216 |
-0.7960 |
| C3 |
0.0265 |
-0.2312 |
1.2393 |
|
1.2016 |
-0.3813 |
0.0265 |
| C4 |
0.0265 |
-0.2312 |
-1.2393 |
|
-1.2582 |
-0.0775 |
0.0265 |
| H5 |
-0.8053 |
-0.9724 |
1.3059 |
|
1.1769 |
-1.1251 |
-0.8053 |
| H6 |
-0.8053 |
-0.9724 |
-1.3059 |
|
-1.4152 |
-0.8051 |
-0.8053 |
| H7 |
0.9762 |
-0.7907 |
1.2863 |
|
1.1797 |
-0.9424 |
0.9762 |
| H8 |
0.9762 |
-0.7907 |
-1.2863 |
|
-1.3735 |
-0.6272 |
0.9762 |
| H9 |
-0.0245 |
0.4329 |
2.1171 |
|
2.1542 |
0.1702 |
-0.0245 |
| H10 |
-0.0245 |
0.4329 |
-2.1171 |
|
-2.0481 |
0.6891 |
-0.0245 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0363 |
1.4924 |
1.4924 |
2.2072 |
2.2072 |
2.1194 |
2.1194 |
2.1243 |
2.1243 |
| H2 |
1.0363 |
| 2.0856 |
2.0856 |
2.5613 |
2.5613 |
2.9803 |
2.9803 |
2.3904 |
2.3904 |
| C3 |
1.4924 |
2.0856 |
| 2.4785 |
1.1162 |
2.7784 |
1.1033 |
2.7556 |
1.1019 |
3.4218 |
| C4 |
1.4924 |
2.0856 |
2.4785 |
| 2.7784 |
1.1162 |
2.7556 |
1.1033 |
3.4218 |
1.1019 |
| H5 |
2.2072 |
2.5613 |
1.1162 |
2.7784 |
| 2.6119 |
1.7909 |
3.1506 |
1.8008 |
3.7818 |
| H6 |
2.2072 |
2.5613 |
2.7784 |
1.1162 |
2.6119 |
| 3.1506 |
1.7909 |
3.7818 |
1.8008 |
| H7 |
2.1194 |
2.9803 |
1.1033 |
2.7556 |
1.7909 |
3.1506 |
| 2.5725 |
1.7858 |
3.7525 |
| H8 |
2.1194 |
2.9803 |
2.7556 |
1.1033 |
3.1506 |
1.7909 |
2.5725 |
| 3.7525 |
1.7858 |
| H9 |
2.1243 |
2.3904 |
1.1019 |
3.4218 |
1.8008 |
3.7818 |
1.7858 |
3.7525 |
| 4.2342 |
| H10 |
2.1243 |
2.3904 |
3.4218 |
1.1019 |
3.7818 |
1.8008 |
3.7525 |
1.7858 |
4.2342 |
|
Maximum atom distance is 4.2342Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.270 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.814 |
|
N1 |
C3 |
H7 |
108.542 |
|
N1 |
C3 |
H9 |
109.006 |
|
N1 |
C4 |
H6 |
114.814 |
|
N1 |
C4 |
H8 |
108.542 |
|
N1 |
C4 |
H10 |
109.006 |
|
H2 |
N1 |
C3 |
109.814 |
|
H2 |
N1 |
C4 |
109.814 |
|
H5 |
C3 |
H7 |
107.584 |
|
H5 |
C3 |
H9 |
108.552 |
|
H6 |
C4 |
H8 |
107.584 |
|
H6 |
C4 |
H10 |
108.552 |
|
H7 |
C3 |
H9 |
108.155 |
|
H8 |
C4 |
H10 |
108.155 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.