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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
B1B95/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1529 |
0.6897 |
-0.6829 |
|
-0.6879 |
0.1283 |
0.6897 |
| N2 |
0.1529 |
-0.6897 |
-0.6829 |
|
-0.6769 |
-0.1774 |
-0.6897 |
| C3 |
0.1529 |
1.4303 |
0.5291 |
|
0.5342 |
-0.1338 |
1.4303 |
| C4 |
-0.1529 |
-1.4303 |
0.5291 |
|
0.5232 |
0.1719 |
-1.4303 |
| H5 |
-1.1377 |
0.7747 |
-0.9117 |
|
-0.9519 |
1.1042 |
0.7747 |
| H6 |
1.1377 |
-0.7747 |
-0.9117 |
|
-0.8702 |
-1.1697 |
-0.7747 |
| H7 |
-0.1200 |
2.4763 |
0.3644 |
|
0.3598 |
0.1330 |
2.4763 |
| H8 |
-0.3569 |
1.0848 |
1.4422 |
|
1.4285 |
0.4084 |
1.0848 |
| H9 |
1.2322 |
1.3943 |
0.7108 |
|
0.7546 |
-1.2059 |
1.3943 |
| H10 |
0.1200 |
-2.4763 |
0.3644 |
|
0.3684 |
-0.1068 |
-2.4763 |
| H11 |
0.3569 |
-1.0848 |
1.4422 |
|
1.4541 |
-0.3048 |
-1.0848 |
| H12 |
-1.2322 |
-1.3943 |
0.7108 |
|
0.6661 |
1.2569 |
-1.3943 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.4130 |
1.4529 |
2.4420 |
1.0145 |
1.9654 |
2.0711 |
2.1711 |
2.0875 |
3.3459 |
2.8151 |
2.7295 |
| N2 |
1.4130 |
| 2.4420 |
1.4529 |
1.9654 |
1.0145 |
3.3459 |
2.8151 |
2.7295 |
2.0711 |
2.1711 |
2.0875 |
| C3 |
1.4529 |
2.4420 |
| 2.8770 |
2.0424 |
2.8121 |
1.0935 |
1.1014 |
1.0950 |
3.9102 |
2.6835 |
3.1512 |
| C4 |
2.4420 |
1.4529 |
2.8770 |
| 2.8121 |
2.0424 |
3.9102 |
2.6835 |
3.1512 |
1.0935 |
1.1014 |
1.0950 |
| H5 |
1.0145 |
1.9654 |
2.0424 |
2.8121 |
| 2.7529 |
2.3578 |
2.4993 |
2.9382 |
3.7120 |
3.3515 |
2.7104 |
| H6 |
1.9654 |
1.0145 |
2.8121 |
2.0424 |
2.7529 |
| 3.7120 |
3.3515 |
2.7104 |
2.3578 |
2.4993 |
2.9382 |
| H7 |
2.0711 |
3.3459 |
1.0935 |
3.9102 |
2.3578 |
3.7120 |
| 1.7760 |
1.7661 |
4.9584 |
3.7510 |
4.0421 |
| H8 |
2.1711 |
2.8151 |
1.1014 |
2.6835 |
2.4993 |
3.3515 |
1.7760 |
| 1.7765 |
3.7510 |
2.2839 |
2.7289 |
| H9 |
2.0875 |
2.7295 |
1.0950 |
3.1512 |
2.9382 |
2.7104 |
1.7661 |
1.7765 |
| 4.0421 |
2.7289 |
3.7215 |
| H10 |
3.3459 |
2.0711 |
3.9102 |
1.0935 |
3.7120 |
2.3578 |
4.9584 |
3.7510 |
4.0421 |
| 1.7760 |
1.7661 |
| H11 |
2.8151 |
2.1711 |
2.6835 |
1.1014 |
3.3515 |
2.4993 |
3.7510 |
2.2839 |
2.7289 |
1.7760 |
| 1.7765 |
| H12 |
2.7295 |
2.0875 |
3.1512 |
1.0950 |
2.7104 |
2.9382 |
4.0421 |
2.7289 |
3.7215 |
1.7661 |
1.7765 |
|
Maximum atom distance is 4.9584Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
116.877 |
|
N2 |
N1 |
C3 |
116.877 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
H6 |
106.974 |
|
N1 |
C3 |
H7 |
108.023 |
|
N1 |
C3 |
H8 |
115.734 |
|
N1 |
C3 |
H9 |
109.220 |
|
N2 |
N1 |
H5 |
106.974 |
|
N2 |
C4 |
H10 |
108.023 |
|
N2 |
C4 |
H11 |
115.734 |
|
N2 |
C4 |
H12 |
109.220 |
|
C3 |
N1 |
H5 |
110.472 |
|
C4 |
N2 |
H6 |
110.472 |
|
H7 |
C3 |
H8 |
108.025 |
|
H7 |
C3 |
H9 |
107.607 |
|
H8 |
C3 |
H9 |
107.955 |
|
H10 |
C4 |
H11 |
108.025 |
|
H10 |
C4 |
H12 |
107.607 |
|
H11 |
C4 |
H12 |
107.955 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.