|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3NHNHCH3 (dimethyl hydrazine)
1A C2
1910171554
InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3 INChIKey=DIIIISSCIXVANO-UHFFFAOYSA-N
B1B95/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1559 |
0.6886 |
-0.6808 |
|
-0.6747 |
-0.1803 |
0.6886 |
| N2 |
0.1559 |
-0.6886 |
-0.6808 |
|
-0.6860 |
0.1313 |
-0.6886 |
| C3 |
0.1559 |
1.4329 |
0.5269 |
|
0.5210 |
0.1748 |
1.4329 |
| C4 |
-0.1559 |
-1.4329 |
0.5269 |
|
0.5322 |
-0.1368 |
-1.4329 |
| H5 |
-1.1402 |
0.7726 |
-0.9069 |
|
-0.8653 |
-1.1721 |
0.7726 |
| H6 |
1.1402 |
-0.7726 |
-0.9069 |
|
-0.9474 |
1.1068 |
-0.7726 |
| H7 |
-0.1242 |
2.4764 |
0.3650 |
|
0.3693 |
-0.1110 |
2.4764 |
| H8 |
-0.3430 |
1.0870 |
1.4449 |
|
1.4563 |
-0.2907 |
1.0870 |
| H9 |
1.2359 |
1.4050 |
0.7008 |
|
0.6559 |
1.2604 |
1.4050 |
| H10 |
0.1242 |
-2.4764 |
0.3650 |
|
0.3603 |
0.1373 |
-2.4764 |
| H11 |
0.3430 |
-1.0870 |
1.4449 |
|
1.4316 |
0.3948 |
-1.0870 |
| H12 |
-1.2359 |
-1.4050 |
0.7008 |
|
0.7449 |
-1.2099 |
-1.4050 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.4121 |
1.4525 |
2.4412 |
1.0134 |
1.9663 |
2.0714 |
2.1708 |
2.0879 |
3.3451 |
2.8143 |
2.7310 |
| N2 |
1.4121 |
| 2.4412 |
1.4525 |
1.9663 |
1.0134 |
3.3451 |
2.8143 |
2.7310 |
2.0714 |
2.1708 |
2.0879 |
| C3 |
1.4525 |
2.4412 |
| 2.8827 |
2.0425 |
2.8088 |
1.0925 |
1.1006 |
1.0943 |
3.9128 |
2.6884 |
3.1656 |
| C4 |
2.4412 |
1.4525 |
2.8827 |
| 2.8088 |
2.0425 |
3.9128 |
2.6884 |
3.1656 |
1.0925 |
1.1006 |
1.0943 |
| H5 |
1.0134 |
1.9663 |
2.0425 |
2.8088 |
| 2.7546 |
2.3565 |
2.5031 |
2.9378 |
3.7112 |
3.3450 |
2.7085 |
| H6 |
1.9663 |
1.0134 |
2.8088 |
2.0425 |
2.7546 |
| 3.7112 |
3.3450 |
2.7085 |
2.3565 |
2.5031 |
2.9378 |
| H7 |
2.0714 |
3.3451 |
1.0925 |
3.9128 |
2.3565 |
3.7112 |
| 1.7732 |
1.7637 |
4.9590 |
3.7526 |
4.0514 |
| H8 |
2.1708 |
2.8143 |
1.1006 |
2.6884 |
2.5031 |
3.3450 |
1.7732 |
| 1.7742 |
3.7526 |
2.2796 |
2.7497 |
| H9 |
2.0879 |
2.7310 |
1.0943 |
3.1656 |
2.9378 |
2.7085 |
1.7637 |
1.7742 |
| 4.0514 |
2.7497 |
3.7425 |
| H10 |
3.3451 |
2.0714 |
3.9128 |
1.0925 |
3.7112 |
2.3565 |
4.9590 |
3.7526 |
4.0514 |
| 1.7732 |
1.7637 |
| H11 |
2.8143 |
2.1708 |
2.6884 |
1.1006 |
3.3450 |
2.5031 |
3.7526 |
2.2796 |
2.7497 |
1.7732 |
| 1.7742 |
| H12 |
2.7310 |
2.0879 |
3.1656 |
1.0943 |
2.7085 |
2.9378 |
4.0514 |
2.7497 |
3.7425 |
1.7637 |
1.7742 |
|
Maximum atom distance is 4.9590Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
116.895 |
|
N2 |
N1 |
C3 |
116.895 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
H6 |
107.175 |
|
N1 |
C3 |
H7 |
108.130 |
|
N1 |
C3 |
H8 |
115.797 |
|
N1 |
C3 |
H9 |
109.325 |
|
N2 |
N1 |
H5 |
107.175 |
|
N2 |
C4 |
H10 |
108.130 |
|
N2 |
C4 |
H11 |
115.797 |
|
N2 |
C4 |
H12 |
109.325 |
|
C3 |
N1 |
H5 |
110.584 |
|
C4 |
N2 |
H6 |
110.584 |
|
H7 |
C3 |
H8 |
107.913 |
|
H7 |
C3 |
H9 |
107.517 |
|
H8 |
C3 |
H9 |
107.868 |
|
H10 |
C4 |
H11 |
107.913 |
|
H10 |
C4 |
H12 |
107.517 |
|
H11 |
C4 |
H12 |
107.868 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.