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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
B3PW91/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0266 |
0.5817 |
0.0000 |
|
0.0680 |
0.5777 |
0.0266 |
| H2 |
-0.7869 |
1.1885 |
0.0000 |
|
0.1389 |
1.1804 |
-0.7869 |
| C3 |
0.0266 |
-0.2206 |
1.2085 |
|
1.1745 |
-0.3604 |
0.0266 |
| C4 |
0.0266 |
-0.2206 |
-1.2085 |
|
-1.2260 |
-0.0778 |
0.0266 |
| H5 |
-0.7985 |
-0.9553 |
1.2733 |
|
1.1529 |
-1.0976 |
-0.7985 |
| H6 |
-0.7985 |
-0.9553 |
-1.2733 |
|
-1.3762 |
-0.7999 |
-0.7985 |
| H7 |
0.9664 |
-0.7816 |
1.2730 |
|
1.1729 |
-0.9251 |
0.9664 |
| H8 |
0.9664 |
-0.7816 |
-1.2730 |
|
-1.3557 |
-0.6275 |
0.9664 |
| H9 |
-0.0273 |
0.4304 |
2.0866 |
|
2.1226 |
0.1835 |
-0.0273 |
| H10 |
-0.0273 |
0.4304 |
-2.0866 |
|
-2.0220 |
0.6714 |
-0.0273 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0149 |
1.4506 |
1.4506 |
2.1597 |
2.1597 |
2.0887 |
2.0887 |
2.0927 |
2.0927 |
| H2 |
1.0149 |
| 2.0269 |
2.0269 |
2.4934 |
2.4934 |
2.9286 |
2.9286 |
2.3464 |
2.3464 |
| C3 |
1.4506 |
2.0269 |
| 2.4171 |
1.1067 |
2.7166 |
1.0964 |
2.7122 |
1.0944 |
3.3592 |
| C4 |
1.4506 |
2.0269 |
2.4171 |
| 2.7166 |
1.1067 |
2.7122 |
1.0964 |
3.3592 |
1.0944 |
| H5 |
2.1597 |
2.4934 |
1.1067 |
2.7166 |
| 2.5465 |
1.7735 |
3.1031 |
1.7823 |
3.7153 |
| H6 |
2.1597 |
2.4934 |
2.7166 |
1.1067 |
2.5465 |
| 3.1031 |
1.7735 |
3.7153 |
1.7823 |
| H7 |
2.0887 |
2.9286 |
1.0964 |
2.7122 |
1.7735 |
3.1031 |
| 2.5461 |
1.7659 |
3.7072 |
| H8 |
2.0887 |
2.9286 |
2.7122 |
1.0964 |
3.1031 |
1.7735 |
2.5461 |
| 3.7072 |
1.7659 |
| H9 |
2.0927 |
2.3464 |
1.0944 |
3.3592 |
1.7823 |
3.7153 |
1.7659 |
3.7072 |
| 4.1731 |
| H10 |
2.0927 |
2.3464 |
3.3592 |
1.0944 |
3.7153 |
1.7823 |
3.7072 |
1.7659 |
4.1731 |
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Maximum atom distance is 4.1731Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
112.840 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.576 |
|
N1 |
C3 |
H7 |
109.391 |
|
N1 |
C3 |
H9 |
109.839 |
|
N1 |
C4 |
H6 |
114.576 |
|
N1 |
C4 |
H8 |
109.391 |
|
N1 |
C4 |
H10 |
109.839 |
|
H2 |
N1 |
C3 |
109.311 |
|
H2 |
N1 |
C4 |
109.311 |
|
H5 |
C3 |
H7 |
107.217 |
|
H5 |
C3 |
H9 |
108.136 |
|
H6 |
C4 |
H8 |
107.217 |
|
H6 |
C4 |
H10 |
108.136 |
|
H7 |
C3 |
H9 |
107.420 |
|
H8 |
C4 |
H10 |
107.420 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.