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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/CEP-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0212 |
0.5621 |
0.0000 |
|
0.0621 |
0.5587 |
0.0212 |
H2 |
-0.6390 |
1.3363 |
0.0000 |
|
0.1475 |
1.3281 |
-0.6390 |
C3 |
0.0212 |
-0.2222 |
1.2377 |
|
1.2056 |
-0.3575 |
0.0212 |
C4 |
0.0212 |
-0.2222 |
-1.2377 |
|
-1.2546 |
-0.0842 |
0.0212 |
H5 |
-0.8476 |
-0.9135 |
1.3395 |
|
1.2305 |
-1.0558 |
-0.8476 |
H6 |
-0.8476 |
-0.9135 |
-1.3395 |
|
-1.4322 |
-0.7600 |
-0.8476 |
H7 |
0.9359 |
-0.8383 |
1.2841 |
|
1.1837 |
-0.9749 |
0.9359 |
H8 |
0.9359 |
-0.8383 |
-1.2841 |
|
-1.3688 |
-0.6913 |
0.9359 |
H9 |
0.0295 |
0.4494 |
2.1104 |
|
2.1471 |
0.2136 |
0.0295 |
H10 |
0.0295 |
0.4494 |
-2.1104 |
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-2.0479 |
0.6796 |
0.0295 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.0175 |
1.4653 |
1.4653 |
2.1741 |
2.1741 |
2.1087 |
2.1087 |
2.1134 |
2.1134 |
H2 |
1.0175 |
| 2.0968 |
2.0968 |
2.6267 |
2.6267 |
2.9762 |
2.9762 |
2.3848 |
2.3848 |
C3 |
1.4653 |
2.0968 |
| 2.4754 |
1.1149 |
2.8062 |
1.1037 |
2.7524 |
1.1012 |
3.4148 |
C4 |
1.4653 |
2.0968 |
2.4754 |
| 2.8062 |
1.1149 |
2.7524 |
1.1037 |
3.4148 |
1.1012 |
H5 |
2.1741 |
2.6267 |
1.1149 |
2.8062 |
| 2.6791 |
1.7859 |
3.1733 |
1.7947 |
3.8117 |
H6 |
2.1741 |
2.6267 |
2.8062 |
1.1149 |
2.6791 |
| 3.1733 |
1.7859 |
3.8117 |
1.7947 |
H7 |
2.1087 |
2.9762 |
1.1037 |
2.7524 |
1.7859 |
3.1733 |
| 2.5682 |
1.7782 |
3.7419 |
H8 |
2.1087 |
2.9762 |
2.7524 |
1.1037 |
3.1733 |
1.7859 |
2.5682 |
| 3.7419 |
1.7782 |
H9 |
2.1134 |
2.3848 |
1.1012 |
3.4148 |
1.7947 |
3.8117 |
1.7782 |
3.7419 |
| 4.2208 |
H10 |
2.1134 |
2.3848 |
3.4148 |
1.1012 |
3.8117 |
1.7947 |
3.7419 |
1.7782 |
4.2208 |
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Maximum atom distance is 4.2208Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
N1 |
C4 |
115.272 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
114.146 |
|
N1 |
C3 |
H7 |
109.530 |
N1 |
C3 |
H9 |
110.057 |
|
N1 |
C4 |
H6 |
114.146 |
N1 |
C4 |
H8 |
109.530 |
|
N1 |
C4 |
H10 |
110.057 |
H2 |
N1 |
C3 |
114.034 |
|
H2 |
N1 |
C4 |
114.034 |
H5 |
C3 |
H7 |
107.209 |
|
H5 |
C3 |
H9 |
108.154 |
H6 |
C4 |
H8 |
107.209 |
|
H6 |
C4 |
H10 |
108.154 |
H7 |
C3 |
H9 |
107.505 |
|
H8 |
C4 |
H10 |
107.505 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.