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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
B2PLYP/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.1581 |
0.6957 |
-0.6859 |
|
-0.6798 |
-0.1826 |
0.6957 |
| N2 |
0.1581 |
-0.6957 |
-0.6859 |
|
-0.6911 |
0.1335 |
-0.6957 |
| C3 |
0.1581 |
1.4427 |
0.5306 |
|
0.5246 |
0.1770 |
1.4427 |
| C4 |
-0.1581 |
-1.4427 |
0.5306 |
|
0.5359 |
-0.1390 |
-1.4427 |
| H5 |
-1.1509 |
0.7644 |
-0.8911 |
|
-0.8493 |
-1.1821 |
0.7644 |
| H6 |
1.1509 |
-0.7644 |
-0.8911 |
|
-0.9318 |
1.1182 |
-0.7644 |
| H7 |
-0.1212 |
2.4862 |
0.3632 |
|
0.3673 |
-0.1081 |
2.4862 |
| H8 |
-0.3426 |
1.0961 |
1.4464 |
|
1.4578 |
-0.2906 |
1.0961 |
| H9 |
1.2387 |
1.4075 |
0.6990 |
|
0.6542 |
1.2630 |
1.4075 |
| H10 |
0.1212 |
-2.4862 |
0.3632 |
|
0.3587 |
0.1341 |
-2.4862 |
| H11 |
0.3426 |
-1.0961 |
1.4464 |
|
1.4332 |
0.3942 |
-1.0961 |
| H12 |
-1.2387 |
-1.4075 |
0.6990 |
|
0.7429 |
-1.2129 |
-1.4075 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.4269 |
1.4622 |
2.4602 |
1.0161 |
1.9717 |
2.0756 |
2.1774 |
2.0919 |
3.3620 |
2.8299 |
2.7403 |
| N2 |
1.4269 |
| 2.4602 |
1.4622 |
1.9717 |
1.0161 |
3.3620 |
2.8299 |
2.7403 |
2.0756 |
2.1774 |
2.0919 |
| C3 |
1.4622 |
2.4602 |
| 2.9027 |
2.0482 |
2.8068 |
1.0932 |
1.0998 |
1.0942 |
3.9326 |
2.7052 |
3.1786 |
| C4 |
2.4602 |
1.4622 |
2.9027 |
| 2.8068 |
2.0482 |
3.9326 |
2.7052 |
3.1786 |
1.0932 |
1.0998 |
1.0942 |
| H5 |
1.0161 |
1.9717 |
2.0482 |
2.8068 |
| 2.7632 |
2.3661 |
2.4955 |
2.9415 |
3.7092 |
3.3401 |
2.6933 |
| H6 |
1.9717 |
1.0161 |
2.8068 |
2.0482 |
2.7632 |
| 3.7092 |
3.3401 |
2.6933 |
2.3661 |
2.4955 |
2.9415 |
| H7 |
2.0756 |
3.3620 |
1.0932 |
3.9326 |
2.3661 |
3.7092 |
| 1.7762 |
1.7679 |
4.9783 |
3.7711 |
4.0649 |
| H8 |
2.1774 |
2.8299 |
1.0998 |
2.7052 |
2.4955 |
3.3401 |
1.7762 |
| 1.7766 |
3.7711 |
2.2968 |
2.7622 |
| H9 |
2.0919 |
2.7403 |
1.0942 |
3.1786 |
2.9415 |
2.6933 |
1.7679 |
1.7766 |
| 4.0649 |
2.7622 |
3.7500 |
| H10 |
3.3620 |
2.0756 |
3.9326 |
1.0932 |
3.7092 |
2.3661 |
4.9783 |
3.7711 |
4.0649 |
| 1.7762 |
1.7679 |
| H11 |
2.8299 |
2.1774 |
2.7052 |
1.0998 |
3.3401 |
2.4955 |
3.7711 |
2.2968 |
2.7622 |
1.7762 |
| 1.7766 |
| H12 |
2.7403 |
2.0919 |
3.1786 |
1.0942 |
2.6933 |
2.9415 |
4.0649 |
2.7622 |
3.7500 |
1.7679 |
1.7766 |
|
Maximum atom distance is 4.9783Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
116.758 |
|
N2 |
N1 |
C3 |
116.758 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
H6 |
106.410 |
|
N1 |
C3 |
H7 |
107.760 |
|
N1 |
C3 |
H8 |
115.678 |
|
N1 |
C3 |
H9 |
108.981 |
|
N2 |
N1 |
H5 |
106.410 |
|
N2 |
C4 |
H10 |
107.760 |
|
N2 |
C4 |
H11 |
115.678 |
|
N2 |
C4 |
H12 |
108.981 |
|
C3 |
N1 |
H5 |
110.173 |
|
C4 |
N2 |
H6 |
110.173 |
|
H7 |
C3 |
H8 |
108.179 |
|
H7 |
C3 |
H9 |
107.852 |
|
H8 |
C3 |
H9 |
108.142 |
|
H10 |
C4 |
H11 |
108.179 |
|
H10 |
C4 |
H12 |
107.852 |
|
H11 |
C4 |
H12 |
108.142 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.