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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
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0275 |
0.5948 |
0.0000 |
|
0.0720 |
0.5905 |
0.0275 |
| H2 |
-0.8022 |
1.1759 |
0.0000 |
|
0.1424 |
1.1673 |
-0.8022 |
| C3 |
0.0275 |
-0.2250 |
1.2028 |
|
1.1667 |
-0.3690 |
0.0275 |
| C4 |
0.0275 |
-0.2250 |
-1.2028 |
|
-1.2212 |
-0.0778 |
0.0275 |
| H5 |
-0.7967 |
-0.9561 |
1.2456 |
|
1.1207 |
-1.0999 |
-0.7967 |
| H6 |
-0.7967 |
-0.9561 |
-1.2456 |
|
-1.3522 |
-0.7983 |
-0.7967 |
| H7 |
0.9671 |
-0.7801 |
1.2565 |
|
1.1528 |
-0.9264 |
0.9671 |
| H8 |
0.9671 |
-0.7801 |
-1.2565 |
|
-1.3417 |
-0.6222 |
0.9671 |
| H9 |
-0.0304 |
0.4164 |
2.0840 |
|
2.1191 |
0.1611 |
-0.0304 |
| H10 |
-0.0304 |
0.4164 |
-2.0840 |
|
-2.0183 |
0.6656 |
-0.0304 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0129 |
1.4556 |
1.4556 |
2.1532 |
2.1532 |
2.0861 |
2.0861 |
2.0925 |
2.0925 |
| H2 |
1.0129 |
| 2.0243 |
2.0243 |
2.4692 |
2.4692 |
2.9215 |
2.9215 |
2.3486 |
2.3486 |
| C3 |
1.4556 |
2.0243 |
| 2.4055 |
1.1025 |
2.6848 |
1.0926 |
2.6905 |
1.0915 |
3.3493 |
| C4 |
1.4556 |
2.0243 |
2.4055 |
| 2.6848 |
1.1025 |
2.6905 |
1.0926 |
3.3493 |
1.0915 |
| H5 |
2.1532 |
2.4692 |
1.1025 |
2.6848 |
| 2.4912 |
1.7725 |
3.0663 |
1.7816 |
3.6821 |
| H6 |
2.1532 |
2.4692 |
2.6848 |
1.1025 |
2.4912 |
| 3.0663 |
1.7725 |
3.6821 |
1.7816 |
| H7 |
2.0861 |
2.9215 |
1.0926 |
2.6905 |
1.7725 |
3.0663 |
| 2.5129 |
1.7639 |
3.6858 |
| H8 |
2.0861 |
2.9215 |
2.6905 |
1.0926 |
3.0663 |
1.7725 |
2.5129 |
| 3.6858 |
1.7639 |
| H9 |
2.0925 |
2.3486 |
1.0915 |
3.3493 |
1.7816 |
3.6821 |
1.7639 |
3.6858 |
| 4.1681 |
| H10 |
2.0925 |
2.3486 |
3.3493 |
1.0915 |
3.6821 |
1.7816 |
3.6858 |
1.7639 |
4.1681 |
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Maximum atom distance is 4.1681Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
111.439 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.929 |
|
N1 |
C3 |
H7 |
109.071 |
|
N1 |
C3 |
H9 |
109.642 |
|
N1 |
C4 |
H6 |
113.929 |
|
N1 |
C4 |
H8 |
109.071 |
|
N1 |
C4 |
H10 |
109.642 |
|
H2 |
N1 |
C3 |
108.852 |
|
H2 |
N1 |
C4 |
108.852 |
|
H5 |
C3 |
H7 |
107.702 |
|
H5 |
C3 |
H9 |
108.584 |
|
H6 |
C4 |
H8 |
107.702 |
|
H6 |
C4 |
H10 |
108.584 |
|
H7 |
C3 |
H9 |
107.723 |
|
H8 |
C4 |
H10 |
107.723 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.