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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3NHNHCH3 (dimethyl hydrazine)
1A C2
1910171554
InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3 INChIKey=DIIIISSCIXVANO-UHFFFAOYSA-N
LSDA/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1698 |
0.6909 |
-0.6780 |
|
-0.6716 |
-0.1936 |
0.6909 |
| N2 |
0.1698 |
-0.6909 |
-0.6780 |
|
-0.6835 |
0.1458 |
-0.6909 |
| C3 |
0.1698 |
1.4280 |
0.5298 |
|
0.5235 |
0.1884 |
1.4280 |
| C4 |
-0.1698 |
-1.4280 |
0.5298 |
|
0.5354 |
-0.1511 |
-1.4280 |
| H5 |
-1.1516 |
0.8059 |
-0.9684 |
|
-0.9272 |
-1.1850 |
0.8059 |
| H6 |
1.1516 |
-0.8059 |
-0.9684 |
|
-1.0084 |
1.1168 |
-0.8059 |
| H7 |
-0.1613 |
2.4737 |
0.4058 |
|
0.4113 |
-0.1469 |
2.4737 |
| H8 |
-0.2672 |
1.0388 |
1.4805 |
|
1.4890 |
-0.2149 |
1.0388 |
| H9 |
1.2696 |
1.4377 |
0.6492 |
|
0.6041 |
1.2916 |
1.4377 |
| H10 |
0.1613 |
-2.4737 |
0.4058 |
|
0.3999 |
0.1754 |
-2.4737 |
| H11 |
0.2672 |
-1.0388 |
1.4805 |
|
1.4702 |
0.3192 |
-1.0388 |
| H12 |
-1.2696 |
-1.4377 |
0.6492 |
|
0.6935 |
-1.2459 |
-1.4377 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.4229 |
1.4551 |
2.4389 |
1.0303 |
2.0177 |
2.0864 |
2.1885 |
2.0955 |
3.3614 |
2.8004 |
2.7390 |
| N2 |
1.4229 |
| 2.4389 |
1.4551 |
2.0177 |
1.0303 |
3.3614 |
2.8004 |
2.7390 |
2.0864 |
2.1885 |
2.0955 |
| C3 |
1.4551 |
2.4389 |
| 2.8760 |
2.0923 |
2.8633 |
1.1039 |
1.1164 |
1.1063 |
3.9037 |
2.6455 |
3.2091 |
| C4 |
2.4389 |
1.4551 |
2.8760 |
| 2.8633 |
2.0923 |
3.9037 |
2.6455 |
3.2091 |
1.1039 |
1.1164 |
1.1063 |
| H5 |
1.0303 |
2.0177 |
2.0923 |
2.8633 |
| 2.8112 |
2.3772 |
2.6141 |
2.9796 |
3.7905 |
3.3783 |
2.7685 |
| H6 |
2.0177 |
1.0303 |
2.8633 |
2.0923 |
2.8112 |
| 3.7905 |
3.3783 |
2.7685 |
2.3772 |
2.6141 |
2.9796 |
| H7 |
2.0864 |
3.3614 |
1.1039 |
3.9037 |
2.3772 |
3.7905 |
| 1.7959 |
1.7832 |
4.9580 |
3.6982 |
4.0727 |
| H8 |
2.1885 |
2.8004 |
1.1164 |
2.6455 |
2.6141 |
3.3783 |
1.7959 |
| 1.7921 |
3.6982 |
2.1453 |
2.7980 |
| H9 |
2.0955 |
2.7390 |
1.1063 |
3.2091 |
2.9796 |
2.7685 |
1.7832 |
1.7921 |
| 4.0727 |
2.7980 |
3.8361 |
| H10 |
3.3614 |
2.0864 |
3.9037 |
1.1039 |
3.7905 |
2.3772 |
4.9580 |
3.6982 |
4.0727 |
| 1.7959 |
1.7832 |
| H11 |
2.8004 |
2.1885 |
2.6455 |
1.1164 |
3.3783 |
2.6141 |
3.6982 |
2.1453 |
2.7980 |
1.7959 |
| 1.7921 |
| H12 |
2.7390 |
2.0955 |
3.2091 |
1.1063 |
2.7685 |
2.9796 |
4.0727 |
2.7980 |
3.8361 |
1.7832 |
1.7921 |
|
Maximum atom distance is 4.9580Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
115.861 |
|
N2 |
N1 |
C3 |
115.861 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
H6 |
109.625 |
|
N1 |
C3 |
H7 |
108.461 |
|
N1 |
C3 |
H8 |
116.035 |
|
N1 |
C3 |
H9 |
109.034 |
|
N2 |
N1 |
H5 |
109.625 |
|
N2 |
C4 |
H10 |
108.461 |
|
N2 |
C4 |
H11 |
116.035 |
|
N2 |
C4 |
H12 |
109.034 |
|
C3 |
N1 |
H5 |
113.569 |
|
C4 |
N2 |
H6 |
113.569 |
|
H7 |
C3 |
H8 |
107.964 |
|
H7 |
C3 |
H9 |
107.572 |
|
H8 |
C3 |
H9 |
107.475 |
|
H10 |
C4 |
H11 |
107.964 |
|
H10 |
C4 |
H12 |
107.572 |
|
H11 |
C4 |
H12 |
107.475 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.