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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 C2H6N2O2 (Dimethylnitroamine)
1A C1
1910171554
InChI=1S/C2H6N2O2/c1-3(2)4(5)6/h1-2H3 INChIKey=XRWKADIRZXTTLH-UHFFFAOYSA-N
B1B95/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
1.4161 |
1.1665 |
0.0517 |
|
1.4164 |
1.1665 |
0.0444 |
| O2 |
1.4161 |
-1.1667 |
0.0517 |
|
1.4164 |
-1.1667 |
0.0444 |
| H3 |
-1.6116 |
1.1412 |
1.1527 |
|
-1.6057 |
1.1412 |
1.1609 |
| H4 |
-2.1436 |
1.5311 |
-0.5242 |
|
-2.1462 |
1.5311 |
-0.5132 |
| H5 |
-0.5027 |
2.0313 |
0.0393 |
|
-0.5025 |
2.0313 |
0.0418 |
| C6 |
-1.2822 |
1.2545 |
0.1042 |
|
-1.2817 |
1.2545 |
0.1108 |
| H7 |
-1.6124 |
-1.1407 |
1.1525 |
|
-1.6065 |
-1.1407 |
1.1608 |
| H8 |
-0.5033 |
-2.0312 |
0.0396 |
|
-0.5031 |
-2.0312 |
0.0422 |
| H9 |
-2.1439 |
-1.5308 |
-0.5244 |
|
-2.1466 |
-1.5308 |
-0.5134 |
| C10 |
-1.2827 |
-1.2543 |
0.1042 |
|
-1.2822 |
-1.2543 |
0.1108 |
| N11 |
0.8483 |
-0.0001 |
-0.0325 |
|
0.8481 |
-0.0001 |
-0.0368 |
| N12 |
-0.6698 |
0.0000 |
-0.4551 |
|
-0.6722 |
0.0000 |
-0.4517 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
H3 |
H4 |
H5 |
C6 |
H7 |
H8 |
H9 |
C10 |
N11 |
N12 |
| O1 |
| 2.3332 |
3.2218 |
3.6244 |
2.1047 |
2.7003 |
3.9632 |
3.7296 |
4.5034 |
3.6258 |
1.3002 |
2.4431 |
| O2 |
2.3332 |
| 3.9630 |
4.5034 |
3.7295 |
3.6258 |
3.2225 |
2.1052 |
3.6247 |
2.7008 |
1.3002 |
2.4432 |
| H3 |
3.2218 |
3.9630 |
| 1.8019 |
1.8060 |
1.1048 |
2.2819 |
3.5400 |
3.1993 |
2.6355 |
2.9594 |
2.1850 |
| H4 |
3.6244 |
4.5034 |
1.8019 |
| 1.8056 |
1.1015 |
3.1988 |
3.9621 |
3.0619 |
2.9824 |
3.3967 |
2.1262 |
| H5 |
2.1047 |
3.7295 |
1.8060 |
1.8056 |
|
1.1024 |
3.5401 |
4.0625 |
3.9622 |
3.3775 |
2.4406 |
2.0972 |
| C6 |
2.7003 |
3.6258 |
1.1048 |
1.1015 |
1.1024 |
| 2.6354 |
3.3774 |
2.9826 |
2.5089 |
2.4763 |
1.5039 |
| H7 |
3.9632 |
3.2225 |
2.2819 |
3.1988 |
3.5401 |
2.6354 |
| 1.8060 |
1.8019 |
1.1048 |
2.9598 |
2.1850 |
| H8 |
3.7296 |
2.1052 |
3.5400 |
3.9621 |
4.0625 |
3.3774 |
1.8060 |
| 1.8056 |
1.1024 |
2.4408 |
2.0972 |
| H9 |
4.5034 |
3.6247 |
3.1993 |
3.0619 |
3.9622 |
2.9826 |
1.8019 |
1.8056 |
|
1.1015 |
3.3968 |
2.1263 |
| C10 |
3.6258 |
2.7008 |
2.6355 |
2.9824 |
3.3775 |
2.5089 |
1.1048 |
1.1024 |
1.1015 |
| 2.4765 |
1.5039 |
| N11 |
1.3002 |
1.3002 |
2.9594 |
3.3967 |
2.4406 |
2.4763 |
2.9598 |
2.4408 |
3.3968 |
2.4765 |
|
1.5758 |
| N12 |
2.4431 |
2.4432 |
2.1850 |
2.1262 |
2.0972 |
1.5039 |
2.1850 |
2.0972 |
2.1263 |
1.5039 |
1.5758 |
|
Maximum atom distance is 4.5034Å
between atoms O2 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N11 |
O2 |
127.598 |
|
O1 |
N11 |
N12 |
115.979 |
|
O2 |
N11 |
N12 |
115.987 |
|
C6 |
N12 |
C10 |
113.045 |
|
C6 |
N12 |
N11 |
107.013 |
|
C10 |
N12 |
N11 |
107.024 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H3 |
C6 |
H4 |
109.513 |
|
H3 |
C6 |
H5 |
109.820 |
|
H3 |
C6 |
N12 |
112.880 |
|
H4 |
C6 |
H5 |
110.026 |
|
H4 |
C6 |
N12 |
108.400 |
|
H5 |
C6 |
N12 |
106.133 |
|
H7 |
C10 |
H8 |
109.821 |
|
H7 |
C10 |
H9 |
109.513 |
|
H7 |
C10 |
N12 |
112.879 |
|
H8 |
C10 |
H9 |
110.025 |
|
H8 |
C10 |
N12 |
106.133 |
|
H9 |
C10 |
N12 |
108.402 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.