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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0245 |
0.5861 |
0.0000 |
|
0.0000 |
0.5791 |
0.0938 |
| H2 |
-0.7428 |
1.2597 |
0.0000 |
|
0.0000 |
1.3388 |
-0.5883 |
| C3 |
0.0245 |
-0.2270 |
1.2207 |
|
1.2207 |
-0.2283 |
-0.0026 |
| C4 |
0.0245 |
-0.2270 |
-1.2207 |
|
-1.2207 |
-0.2283 |
-0.0026 |
| H5 |
-0.8144 |
-0.9441 |
1.2922 |
|
1.2922 |
-0.8409 |
-0.9205 |
| H6 |
-0.8144 |
-0.9441 |
-1.2922 |
|
-1.2922 |
-0.8409 |
-0.9205 |
| H7 |
0.9548 |
-0.8028 |
1.2579 |
|
1.2579 |
-0.9103 |
0.8529 |
| H8 |
0.9548 |
-0.8028 |
-1.2579 |
|
-1.2579 |
-0.9103 |
0.8529 |
| H9 |
-0.0016 |
0.4278 |
2.0953 |
|
2.0953 |
0.4250 |
0.0491 |
| H10 |
-0.0016 |
0.4278 |
-2.0953 |
|
-2.0953 |
0.4250 |
0.0491 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0210 |
1.4667 |
1.4667 |
2.1714 |
2.1714 |
2.0921 |
2.0921 |
2.1015 |
2.1015 |
| H2 |
1.0210 |
| 2.0710 |
2.0710 |
2.5557 |
2.5557 |
2.9526 |
2.9526 |
2.3732 |
2.3732 |
| C3 |
1.4667 |
2.0710 |
| 2.4414 |
1.1059 |
2.7445 |
1.0947 |
2.7093 |
1.0929 |
3.3802 |
| C4 |
1.4667 |
2.0710 |
2.4414 |
| 2.7445 |
1.1059 |
2.7093 |
1.0947 |
3.3802 |
1.0929 |
| H5 |
2.1714 |
2.5557 |
1.1059 |
2.7445 |
| 2.5844 |
1.7751 |
3.1069 |
1.7854 |
3.7441 |
| H6 |
2.1714 |
2.5557 |
2.7445 |
1.1059 |
2.5844 |
| 3.1069 |
1.7751 |
3.7441 |
1.7854 |
| H7 |
2.0921 |
2.9526 |
1.0947 |
2.7093 |
1.7751 |
3.1069 |
| 2.5158 |
1.7693 |
3.6978 |
| H8 |
2.0921 |
2.9526 |
2.7093 |
1.0947 |
3.1069 |
1.7751 |
2.5158 |
| 3.6978 |
1.7693 |
| H9 |
2.1015 |
2.3732 |
1.0929 |
3.3802 |
1.7854 |
3.7441 |
1.7693 |
3.6978 |
| 4.1907 |
| H10 |
2.1015 |
2.3732 |
3.3802 |
1.0929 |
3.7441 |
1.7854 |
3.6978 |
1.7693 |
4.1907 |
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Maximum atom distance is 4.1907Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.662 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.412 |
|
N1 |
C3 |
H7 |
108.656 |
|
N1 |
C3 |
H9 |
109.505 |
|
N1 |
C4 |
H6 |
114.412 |
|
N1 |
C4 |
H8 |
108.656 |
|
N1 |
C4 |
H10 |
109.505 |
|
H2 |
N1 |
C3 |
111.453 |
|
H2 |
N1 |
C4 |
111.453 |
|
H5 |
C3 |
H7 |
107.542 |
|
H5 |
C3 |
H9 |
108.578 |
|
H6 |
C4 |
H8 |
107.542 |
|
H6 |
C4 |
H10 |
108.578 |
|
H7 |
C3 |
H9 |
107.951 |
|
H8 |
C4 |
H10 |
107.951 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.