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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
QCISD/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0266 |
0.6048 |
0.0000 |
|
0.0740 |
0.6002 |
0.0266 |
| H2 |
-0.7896 |
1.2284 |
0.0000 |
|
0.1503 |
1.2192 |
-0.7896 |
| C3 |
0.0266 |
-0.2333 |
1.2380 |
|
1.2001 |
-0.3830 |
0.0266 |
| C4 |
0.0266 |
-0.2333 |
-1.2380 |
|
-1.2572 |
-0.0801 |
0.0266 |
| H5 |
-0.8063 |
-0.9636 |
1.2908 |
|
1.1632 |
-1.1143 |
-0.8063 |
| H6 |
-0.8063 |
-0.9636 |
-1.2908 |
|
-1.3990 |
-0.7984 |
-0.8063 |
| H7 |
0.9718 |
-0.7929 |
1.2770 |
|
1.1704 |
-0.9433 |
0.9718 |
| H8 |
0.9718 |
-0.7929 |
-1.2770 |
|
-1.3645 |
-0.6307 |
0.9718 |
| H9 |
-0.0233 |
0.4253 |
2.1156 |
|
2.1518 |
0.1633 |
-0.0233 |
| H10 |
-0.0233 |
0.4253 |
-2.1156 |
|
-2.0477 |
0.6810 |
-0.0233 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0272 |
1.4950 |
1.4950 |
2.1953 |
2.1953 |
2.1161 |
2.1161 |
2.1238 |
2.1238 |
| H2 |
1.0272 |
| 2.0822 |
2.0822 |
2.5439 |
2.5439 |
2.9697 |
2.9697 |
2.3892 |
2.3892 |
| C3 |
1.4950 |
2.0822 |
| 2.4760 |
1.1089 |
2.7607 |
1.0992 |
2.7445 |
1.0984 |
3.4181 |
| C4 |
1.4950 |
2.0822 |
2.4760 |
| 2.7607 |
1.1089 |
2.7445 |
1.0992 |
3.4181 |
1.0984 |
| H5 |
2.1953 |
2.5439 |
1.1089 |
2.7607 |
| 2.5815 |
1.7863 |
3.1280 |
1.7951 |
3.7611 |
| H6 |
2.1953 |
2.5439 |
2.7607 |
1.1089 |
2.5815 |
| 3.1280 |
1.7863 |
3.7611 |
1.7951 |
| H7 |
2.1161 |
2.9697 |
1.0992 |
2.7445 |
1.7863 |
3.1280 |
| 2.5541 |
1.7826 |
3.7396 |
| H8 |
2.1161 |
2.9697 |
2.7445 |
1.0992 |
3.1280 |
1.7863 |
2.5541 |
| 3.7396 |
1.7826 |
| H9 |
2.1238 |
2.3892 |
1.0984 |
3.4181 |
1.7951 |
3.7611 |
1.7826 |
3.7396 |
| 4.2313 |
| H10 |
2.1238 |
2.3892 |
3.4181 |
1.0984 |
3.7611 |
1.7951 |
3.7396 |
1.7826 |
4.2313 |
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Maximum atom distance is 4.2313Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
111.807 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.115 |
|
N1 |
C3 |
H7 |
108.350 |
|
N1 |
C3 |
H9 |
108.996 |
|
N1 |
C4 |
H6 |
114.115 |
|
N1 |
C4 |
H8 |
108.350 |
|
N1 |
C4 |
H10 |
108.996 |
|
H2 |
N1 |
C3 |
109.899 |
|
H2 |
N1 |
C4 |
109.899 |
|
H5 |
C3 |
H7 |
107.993 |
|
H5 |
C3 |
H9 |
108.827 |
|
H6 |
C4 |
H8 |
107.993 |
|
H6 |
C4 |
H10 |
108.827 |
|
H7 |
C3 |
H9 |
108.421 |
|
H8 |
C4 |
H10 |
108.421 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.