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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
B3LYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1618 |
0.6924 |
-0.6801 |
|
-0.6857 |
0.1363 |
0.6924 |
| N2 |
0.1618 |
-0.6924 |
-0.6801 |
|
-0.6736 |
-0.1870 |
-0.6924 |
| C3 |
0.1618 |
1.4527 |
0.5256 |
|
0.5313 |
-0.1420 |
1.4527 |
| C4 |
-0.1618 |
-1.4527 |
0.5256 |
|
0.5192 |
0.1813 |
-1.4527 |
| H5 |
-1.1518 |
0.7659 |
-0.8879 |
|
-0.9302 |
1.1178 |
0.7659 |
| H6 |
1.1518 |
-0.7659 |
-0.8879 |
|
-0.8442 |
-1.1841 |
-0.7659 |
| H7 |
-0.1309 |
2.4940 |
0.3575 |
|
0.3524 |
0.1441 |
2.4940 |
| H8 |
-0.3244 |
1.1085 |
1.4521 |
|
1.4390 |
0.3784 |
1.1085 |
| H9 |
1.2460 |
1.4330 |
0.6853 |
|
0.7313 |
-1.2195 |
1.4330 |
| H10 |
0.1309 |
-2.4940 |
0.3575 |
|
0.3622 |
-0.1174 |
-2.4940 |
| H11 |
0.3244 |
-1.1085 |
1.4521 |
|
1.4632 |
-0.2700 |
-1.1085 |
| H12 |
-1.2460 |
-1.4330 |
0.6853 |
|
0.6383 |
1.2707 |
-1.4330 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.4222 |
1.4616 |
2.4607 |
1.0142 |
1.9737 |
2.0792 |
2.1785 |
2.0963 |
3.3639 |
2.8330 |
2.7490 |
| N2 |
1.4222 |
| 2.4607 |
1.4616 |
1.9737 |
1.0142 |
3.3639 |
2.8330 |
2.7490 |
2.0792 |
2.1785 |
2.0963 |
| C3 |
1.4616 |
2.4607 |
| 2.9233 |
2.0481 |
2.8107 |
1.0946 |
1.1015 |
1.0961 |
3.9504 |
2.7284 |
3.2147 |
| C4 |
2.4607 |
1.4616 |
2.9233 |
| 2.8107 |
2.0481 |
3.9504 |
2.7284 |
3.2147 |
1.0946 |
1.1015 |
1.0961 |
| H5 |
1.0142 |
1.9737 |
2.0481 |
2.8107 |
| 2.7664 |
2.3621 |
2.5054 |
2.9443 |
3.7180 |
3.3418 |
2.7053 |
| H6 |
1.9737 |
1.0142 |
2.8107 |
2.0481 |
2.7664 |
| 3.7180 |
3.3418 |
2.7053 |
2.3621 |
2.5054 |
2.9443 |
| H7 |
2.0792 |
3.3639 |
1.0946 |
3.9504 |
2.3621 |
3.7180 |
| 1.7763 |
1.7689 |
4.9949 |
3.7925 |
4.0954 |
| H8 |
2.1785 |
2.8330 |
1.1015 |
2.7284 |
2.5054 |
3.3418 |
1.7763 |
| 1.7775 |
3.7925 |
2.3099 |
2.8100 |
| H9 |
2.0963 |
2.7490 |
1.0961 |
3.2147 |
2.9443 |
2.7053 |
1.7689 |
1.7775 |
| 4.0954 |
2.8100 |
3.7978 |
| H10 |
3.3639 |
2.0792 |
3.9504 |
1.0946 |
3.7180 |
2.3621 |
4.9949 |
3.7925 |
4.0954 |
| 1.7763 |
1.7689 |
| H11 |
2.8330 |
2.1785 |
2.7284 |
1.1015 |
3.3418 |
2.5054 |
3.7925 |
2.3099 |
2.8100 |
1.7763 |
| 1.7775 |
| H12 |
2.7490 |
2.0963 |
3.2147 |
1.0961 |
2.7053 |
2.9443 |
4.0954 |
2.8100 |
3.7978 |
1.7689 |
1.7775 |
|
Maximum atom distance is 4.9949Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
117.139 |
|
N2 |
N1 |
C3 |
117.139 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
H6 |
107.014 |
|
N1 |
C3 |
H7 |
107.998 |
|
N1 |
C3 |
H8 |
115.697 |
|
N1 |
C3 |
H9 |
109.254 |
|
N2 |
N1 |
H5 |
107.014 |
|
N2 |
C4 |
H10 |
107.998 |
|
N2 |
C4 |
H11 |
115.697 |
|
N2 |
C4 |
H12 |
109.254 |
|
C3 |
N1 |
H5 |
110.325 |
|
C4 |
N2 |
H6 |
110.325 |
|
H7 |
C3 |
H8 |
107.964 |
|
H7 |
C3 |
H9 |
107.694 |
|
H8 |
C3 |
H9 |
107.967 |
|
H10 |
C4 |
H11 |
107.964 |
|
H10 |
C4 |
H12 |
107.694 |
|
H11 |
C4 |
H12 |
107.967 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.