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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
CBS-Q
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0969 |
|
0.0000 |
0.0969 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.2948 |
|
0.0000 |
1.2948 |
0.0000 |
| N3 |
0.0000 |
1.1504 |
-0.6494 |
|
1.1472 |
-0.6494 |
0.0860 |
| N4 |
0.0000 |
-1.1504 |
-0.6494 |
|
-1.1472 |
-0.6494 |
-0.0860 |
| C5 |
-0.2102 |
2.4229 |
0.0148 |
|
2.4318 |
0.0148 |
-0.0284 |
| C6 |
0.2102 |
-2.4229 |
0.0148 |
|
-2.4318 |
0.0148 |
0.0284 |
| H7 |
-0.3777 |
1.0788 |
-1.5654 |
|
1.1040 |
-1.5654 |
-0.2960 |
| H8 |
0.3777 |
-1.0788 |
-1.5654 |
|
-1.1040 |
-1.5654 |
0.2960 |
| H9 |
0.0057 |
3.2204 |
-0.6902 |
|
3.2109 |
-0.6902 |
0.2465 |
| H10 |
-0.0057 |
-3.2204 |
-0.6902 |
|
-3.2109 |
-0.6902 |
-0.2465 |
| H11 |
0.4867 |
2.4947 |
0.8383 |
|
2.4513 |
0.8383 |
0.6719 |
| H12 |
-0.4867 |
-2.4947 |
0.8383 |
|
-2.4513 |
0.8383 |
-0.6719 |
| H13 |
-1.2184 |
2.5551 |
0.4044 |
|
2.6391 |
0.4044 |
-1.0239 |
| H14 |
1.2184 |
-2.5551 |
0.4044 |
|
-2.6391 |
0.4044 |
1.0239 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.1979 |
1.3713 |
1.3713 |
2.4334 |
2.4334 |
2.0173 |
2.0173 |
3.3152 |
3.3152 |
2.6477 |
2.6477 |
2.8474 |
2.8474 |
| O2 |
1.1979 |
| 2.2591 |
2.2591 |
2.7483 |
2.7483 |
3.0801 |
3.0801 |
3.7830 |
3.7830 |
2.5824 |
2.5824 |
2.9675 |
2.9675 |
| N3 |
1.3713 |
2.2591 |
| 2.3008 |
1.4507 |
3.6406 |
0.9933 |
2.4394 |
2.0704 |
4.3710 |
2.0633 |
3.9670 |
2.1373 |
4.0405 |
| N4 |
1.3713 |
2.2591 |
2.3008 |
| 3.6406 |
1.4507 |
2.4394 |
0.9933 |
4.3710 |
2.0704 |
3.9670 |
2.0633 |
4.0405 |
2.1373 |
| C5 |
2.4334 |
2.7483 |
1.4507 |
3.6406 |
| 4.8640 |
2.0812 |
3.8864 |
1.0861 |
5.6908 |
1.0812 |
4.9937 |
1.0889 |
5.1936 |
| C6 |
2.4334 |
2.7483 |
3.6406 |
1.4507 |
4.8640 |
| 3.8864 |
2.0812 |
5.6908 |
1.0861 |
4.9937 |
1.0812 |
5.1936 |
1.0889 |
| H7 |
2.0173 |
3.0801 |
0.9933 |
2.4394 |
2.0812 |
3.8864 |
| 2.2860 |
2.3451 |
4.4031 |
2.9206 |
4.3081 |
2.6012 |
4.4309 |
| H8 |
2.0173 |
3.0801 |
2.4394 |
0.9933 |
3.8864 |
2.0812 |
2.2860 |
| 4.4031 |
2.3451 |
4.3081 |
2.9206 |
4.4309 |
2.6012 |
| H9 |
3.3152 |
3.7830 |
2.0704 |
4.3710 |
1.0861 |
5.6908 |
2.3451 |
4.4031 |
| 6.4408 |
1.7590 |
5.9364 |
1.7717 |
6.0021 |
| H10 |
3.3152 |
3.7830 |
4.3710 |
2.0704 |
5.6908 |
1.0861 |
4.4031 |
2.3451 |
6.4408 |
| 5.9364 |
1.7590 |
6.0021 |
1.7717 |
| H11 |
2.6477 |
2.5824 |
2.0633 |
3.9670 |
1.0812 |
4.9937 |
2.9206 |
4.3081 |
1.7590 |
5.9364 |
| 5.0835 |
1.7605 |
5.1209 |
| H12 |
2.6477 |
2.5824 |
3.9670 |
2.0633 |
4.9937 |
1.0812 |
4.3081 |
2.9206 |
5.9364 |
1.7590 |
5.0835 |
| 5.1209 |
1.7605 |
| H13 |
2.8474 |
2.9675 |
2.1373 |
4.0405 |
1.0889 |
5.1936 |
2.6012 |
4.4309 |
1.7717 |
6.0021 |
1.7605 |
5.1209 |
| 5.6615 |
| H14 |
2.8474 |
2.9675 |
4.0405 |
2.1373 |
5.1936 |
1.0889 |
4.4309 |
2.6012 |
6.0021 |
1.7717 |
5.1209 |
1.7605 |
5.6615 |
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Maximum atom distance is 6.4408Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.121 |
|
C1 |
N4 |
C6 |
119.121 |
|
O2 |
C1 |
N3 |
122.974 |
|
O2 |
C1 |
N4 |
122.974 |
|
N3 |
C1 |
N4 |
114.052 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.191 |
|
C1 |
N4 |
H8 |
116.191 |
|
N3 |
C5 |
H9 |
108.547 |
|
N3 |
C5 |
H11 |
108.276 |
|
N3 |
C5 |
H13 |
113.855 |
|
N4 |
C6 |
H10 |
108.547 |
|
N4 |
C6 |
H12 |
108.276 |
|
N4 |
C6 |
H14 |
113.855 |
|
C5 |
N3 |
H7 |
115.488 |
|
C6 |
N4 |
H8 |
115.488 |
|
H9 |
C5 |
H11 |
108.514 |
|
H9 |
C5 |
H13 |
109.092 |
|
H10 |
C6 |
H12 |
108.514 |
|
H10 |
C6 |
H14 |
109.092 |
|
H11 |
C5 |
H13 |
108.436 |
|
H12 |
C6 |
H14 |
108.436 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.