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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0283 |
0.6019 |
0.0000 |
|
0.0730 |
0.5975 |
0.0283 |
| H2 |
-0.8316 |
1.1561 |
0.0000 |
|
0.1403 |
1.1476 |
-0.8316 |
| C3 |
0.0283 |
-0.2247 |
1.2025 |
|
1.1663 |
-0.3689 |
0.0283 |
| C4 |
0.0283 |
-0.2247 |
-1.2025 |
|
-1.2209 |
-0.0771 |
0.0283 |
| H5 |
-0.7942 |
-0.9737 |
1.2428 |
|
1.1155 |
-1.1173 |
-0.7942 |
| H6 |
-0.7942 |
-0.9737 |
-1.2428 |
|
-1.3517 |
-0.8157 |
-0.7942 |
| H7 |
0.9810 |
-0.7789 |
1.2601 |
|
1.1563 |
-0.9260 |
0.9810 |
| H8 |
0.9810 |
-0.7789 |
-1.2601 |
|
-1.3453 |
-0.6203 |
0.9810 |
| H9 |
-0.0403 |
0.4159 |
2.0963 |
|
2.1313 |
0.1585 |
-0.0403 |
| H10 |
-0.0403 |
0.4159 |
-2.0963 |
|
-2.0304 |
0.6671 |
-0.0403 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0231 |
1.4592 |
1.4592 |
2.1688 |
2.1688 |
2.0981 |
2.0981 |
2.1057 |
2.1057 |
| H2 |
1.0231 |
| 2.0229 |
2.0229 |
2.4661 |
2.4661 |
2.9356 |
2.9356 |
2.3598 |
2.3598 |
| C3 |
1.4592 |
2.0229 |
| 2.4050 |
1.1132 |
2.6864 |
1.1036 |
2.6980 |
1.1018 |
3.3611 |
| C4 |
1.4592 |
2.0229 |
2.4050 |
| 2.6864 |
1.1132 |
2.6980 |
1.1036 |
3.3611 |
1.1018 |
| H5 |
2.1688 |
2.4661 |
1.1132 |
2.6864 |
| 2.4856 |
1.7859 |
3.0747 |
1.7966 |
3.6945 |
| H6 |
2.1688 |
2.4661 |
2.6864 |
1.1132 |
2.4856 |
| 3.0747 |
1.7859 |
3.6945 |
1.7966 |
| H7 |
2.0981 |
2.9356 |
1.1036 |
2.6980 |
1.7859 |
3.0747 |
| 2.5202 |
1.7804 |
3.7062 |
| H8 |
2.0981 |
2.9356 |
2.6980 |
1.1036 |
3.0747 |
1.7859 |
2.5202 |
| 3.7062 |
1.7804 |
| H9 |
2.1057 |
2.3598 |
1.1018 |
3.3611 |
1.7966 |
3.6945 |
1.7804 |
3.7062 |
| 4.1927 |
| H10 |
2.1057 |
2.3598 |
3.3611 |
1.1018 |
3.6945 |
1.7966 |
3.7062 |
1.7804 |
4.1927 |
|
Maximum atom distance is 4.1927Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
110.991 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
114.267 |
|
N1 |
C3 |
H7 |
109.117 |
|
N1 |
C3 |
H9 |
109.829 |
|
N1 |
C4 |
H6 |
114.267 |
|
N1 |
C4 |
H8 |
109.117 |
|
N1 |
C4 |
H10 |
109.829 |
|
H2 |
N1 |
C3 |
107.870 |
|
H2 |
N1 |
C4 |
107.870 |
|
H5 |
C3 |
H7 |
107.337 |
|
H5 |
C3 |
H9 |
108.408 |
|
H6 |
C4 |
H8 |
107.337 |
|
H6 |
C4 |
H10 |
108.408 |
|
H7 |
C3 |
H9 |
107.661 |
|
H8 |
C4 |
H10 |
107.661 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.