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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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Geometry for NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)
1A C2
1910171554
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) INChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N
M06-2X/6-31G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0863 |
|
0.0000 |
0.0863 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3042 |
|
0.0000 |
1.3042 |
0.0000 |
| N3 |
0.0000 |
1.1589 |
-0.6691 |
|
1.1551 |
-0.6691 |
0.0939 |
| N4 |
0.0000 |
-1.1589 |
-0.6691 |
|
-1.1551 |
-0.6691 |
-0.0939 |
| C5 |
-0.2249 |
2.4132 |
0.0268 |
|
2.4235 |
0.0268 |
-0.0286 |
| C6 |
0.2249 |
-2.4132 |
0.0268 |
|
-2.4235 |
0.0268 |
0.0286 |
| H7 |
-0.4190 |
1.0804 |
-1.5863 |
|
1.1108 |
-1.5863 |
-0.3301 |
| H8 |
0.4190 |
-1.0804 |
-1.5863 |
|
-1.1108 |
-1.5863 |
0.3301 |
| H9 |
0.0314 |
3.2404 |
-0.6378 |
|
3.2272 |
-0.6378 |
0.2939 |
| H10 |
-0.0314 |
-3.2404 |
-0.6378 |
|
-3.2272 |
-0.6378 |
-0.2939 |
| H11 |
0.4258 |
2.4411 |
0.9007 |
|
2.3986 |
0.9007 |
0.6222 |
| H12 |
-0.4258 |
-2.4411 |
0.9007 |
|
-2.3986 |
0.9007 |
-0.6222 |
| H13 |
-1.2600 |
2.5289 |
0.3707 |
|
2.6227 |
0.3707 |
-1.0510 |
| H14 |
1.2600 |
-2.5289 |
0.3707 |
|
-2.6227 |
0.3707 |
1.0510 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2179 |
1.3834 |
1.3834 |
2.4244 |
2.4244 |
2.0348 |
2.0348 |
3.3205 |
3.3205 |
2.6084 |
2.6084 |
2.8397 |
2.8397 |
| O2 |
1.2179 |
| 2.2885 |
2.2885 |
2.7397 |
2.7397 |
3.1142 |
3.1142 |
3.7780 |
3.7780 |
2.5106 |
2.5106 |
2.9757 |
2.9757 |
| N3 |
1.3834 |
2.2885 |
| 2.3178 |
1.4519 |
3.6461 |
1.0114 |
2.4559 |
2.0820 |
4.3995 |
2.0712 |
3.9504 |
2.1321 |
4.0335 |
| N4 |
1.3834 |
2.2885 |
2.3178 |
| 3.6461 |
1.4519 |
2.4559 |
1.0114 |
4.3995 |
2.0820 |
3.9504 |
2.0712 |
4.0335 |
2.1321 |
| C5 |
2.4244 |
2.7397 |
1.4519 |
3.6461 |
| 4.8472 |
2.1014 |
3.9015 |
1.0917 |
5.6958 |
1.0899 |
4.9364 |
1.0969 |
5.1718 |
| C6 |
2.4244 |
2.7397 |
3.6461 |
1.4519 |
4.8472 |
| 3.9015 |
2.1014 |
5.6958 |
1.0917 |
4.9364 |
1.0899 |
5.1718 |
1.0969 |
| H7 |
2.0348 |
3.1142 |
1.0114 |
2.4559 |
2.1014 |
3.9015 |
| 2.3177 |
2.4017 |
4.4407 |
2.9581 |
4.3112 |
2.5759 |
4.4358 |
| H8 |
2.0348 |
3.1142 |
2.4559 |
1.0114 |
3.9015 |
2.1014 |
2.3177 |
| 4.4407 |
2.4017 |
4.3112 |
2.9581 |
4.4358 |
2.5759 |
| H9 |
3.3205 |
3.7780 |
2.0820 |
4.3995 |
1.0917 |
5.6958 |
2.4017 |
4.4407 |
| 6.4812 |
1.7781 |
5.9039 |
1.7864 |
5.9843 |
| H10 |
3.3205 |
3.7780 |
4.3995 |
2.0820 |
5.6958 |
1.0917 |
4.4407 |
2.4017 |
6.4812 |
| 5.9039 |
1.7781 |
5.9843 |
1.7864 |
| H11 |
2.6084 |
2.5106 |
2.0712 |
3.9504 |
1.0899 |
4.9364 |
2.9581 |
4.3112 |
1.7781 |
5.9039 |
| 4.9559 |
1.7693 |
5.0674 |
| H12 |
2.6084 |
2.5106 |
3.9504 |
2.0712 |
4.9364 |
1.0899 |
4.3112 |
2.9581 |
5.9039 |
1.7781 |
4.9559 |
| 5.0674 |
1.7693 |
| H13 |
2.8397 |
2.9757 |
2.1321 |
4.0335 |
1.0969 |
5.1718 |
2.5759 |
4.4358 |
1.7864 |
5.9843 |
1.7693 |
5.0674 |
| 5.6509 |
| H14 |
2.8397 |
2.9757 |
4.0335 |
2.1321 |
5.1718 |
1.0969 |
4.4358 |
2.5759 |
5.9843 |
1.7864 |
5.0674 |
1.7693 |
5.6509 |
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Maximum atom distance is 6.4812Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
117.513 |
|
C1 |
N4 |
C6 |
117.513 |
|
O2 |
C1 |
N3 |
123.099 |
|
O2 |
C1 |
N4 |
123.099 |
|
N3 |
C1 |
N4 |
113.803 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.483 |
|
C1 |
N4 |
H8 |
115.483 |
|
N3 |
C5 |
H9 |
109.053 |
|
N3 |
C5 |
H11 |
108.301 |
|
N3 |
C5 |
H13 |
112.806 |
|
N4 |
C6 |
H10 |
109.053 |
|
N4 |
C6 |
H12 |
108.301 |
|
N4 |
C6 |
H14 |
112.806 |
|
C5 |
N3 |
H7 |
115.944 |
|
C6 |
N4 |
H8 |
115.944 |
|
H9 |
C5 |
H11 |
109.181 |
|
H9 |
C5 |
H13 |
109.419 |
|
H10 |
C6 |
H12 |
109.181 |
|
H10 |
C6 |
H14 |
109.419 |
|
H11 |
C5 |
H13 |
108.017 |
|
H12 |
C6 |
H14 |
108.017 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.