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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
CCSD=FULL/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 |
0.0888 |
|
0.0000 |
0.0888 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3129 |
|
0.0000 |
1.3129 |
0.0000 |
| N3 |
0.0000 |
1.1588 |
-0.6712 |
|
1.1542 |
-0.6712 |
0.1029 |
| N4 |
0.0000 |
-1.1588 |
-0.6712 |
|
-1.1542 |
-0.6712 |
-0.1029 |
| C5 |
-0.2466 |
2.4155 |
0.0242 |
|
2.4278 |
0.0242 |
-0.0312 |
| C6 |
0.2466 |
-2.4155 |
0.0242 |
|
-2.4278 |
0.0242 |
0.0312 |
| H7 |
-0.4568 |
1.0707 |
-1.5720 |
|
1.1071 |
-1.5720 |
-0.3599 |
| H8 |
0.4568 |
-1.0707 |
-1.5720 |
|
-1.1071 |
-1.5720 |
0.3599 |
| H9 |
-0.0860 |
3.2383 |
-0.6788 |
|
3.2332 |
-0.6788 |
0.2018 |
| H10 |
0.0860 |
-3.2383 |
-0.6788 |
|
-3.2332 |
-0.6788 |
-0.2018 |
| H11 |
0.4632 |
2.5059 |
0.8484 |
|
2.4549 |
0.8484 |
0.6838 |
| H12 |
-0.4632 |
-2.5059 |
0.8484 |
|
-2.4549 |
0.8484 |
-0.6838 |
| H13 |
-1.2621 |
2.4820 |
0.4376 |
|
2.5842 |
0.4376 |
-1.0368 |
| H14 |
1.2621 |
-2.4820 |
0.4376 |
|
-2.5842 |
0.4376 |
1.0368 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2241 |
1.3858 |
1.3858 |
2.4289 |
2.4289 |
2.0282 |
2.0282 |
3.3292 |
3.3292 |
2.6591 |
2.6591 |
2.8062 |
2.8062 |
| O2 |
1.2241 |
| 2.2978 |
2.2978 |
2.7488 |
2.7488 |
3.1110 |
3.1110 |
3.8028 |
3.8028 |
2.5903 |
2.5903 |
2.9188 |
2.9188 |
| N3 |
1.3858 |
2.2978 |
| 2.3177 |
1.4573 |
3.6497 |
1.0138 |
2.4477 |
2.0813 |
4.3980 |
2.0828 |
3.9942 |
2.1385 |
4.0097 |
| N4 |
1.3858 |
2.2978 |
2.3177 |
| 3.6497 |
1.4573 |
2.4477 |
1.0138 |
4.3980 |
2.0813 |
3.9942 |
2.0828 |
4.0097 |
2.1385 |
| C5 |
2.4289 |
2.7488 |
1.4573 |
3.6497 |
| 4.8560 |
2.0978 |
3.8983 |
1.0941 |
5.7070 |
1.0914 |
4.9945 |
1.0984 |
5.1412 |
| C6 |
2.4289 |
2.7488 |
3.6497 |
1.4573 |
4.8560 |
| 3.8983 |
2.0978 |
5.7070 |
1.0941 |
4.9945 |
1.0914 |
5.1412 |
1.0984 |
| H7 |
2.0282 |
3.1110 |
1.0138 |
2.4477 |
2.0978 |
3.8983 |
| 2.3282 |
2.3736 |
4.4340 |
2.9604 |
4.3186 |
2.5844 |
4.4289 |
| H8 |
2.0282 |
3.1110 |
2.4477 |
1.0138 |
3.8983 |
2.0978 |
2.3282 |
| 4.4340 |
2.3736 |
4.3186 |
2.9604 |
4.4289 |
2.5844 |
| H9 |
3.3292 |
3.8028 |
2.0813 |
4.3980 |
1.0941 |
5.7070 |
2.3736 |
4.4340 |
| 6.4790 |
1.7805 |
5.9557 |
1.7893 |
5.9821 |
| H10 |
3.3292 |
3.8028 |
4.3980 |
2.0813 |
5.7070 |
1.0941 |
4.4340 |
2.3736 |
6.4790 |
| 5.9557 |
1.7805 |
5.9821 |
1.7893 |
| H11 |
2.6591 |
2.5903 |
2.0828 |
3.9942 |
1.0914 |
4.9945 |
2.9604 |
4.3186 |
1.7805 |
5.9557 |
| 5.0966 |
1.7736 |
5.0681 |
| H12 |
2.6591 |
2.5903 |
3.9942 |
2.0828 |
4.9945 |
1.0914 |
4.3186 |
2.9604 |
5.9557 |
1.7805 |
5.0966 |
| 5.0681 |
1.7736 |
| H13 |
2.8062 |
2.9188 |
2.1385 |
4.0097 |
1.0984 |
5.1412 |
2.5844 |
4.4289 |
1.7893 |
5.9821 |
1.7736 |
5.0681 |
| 5.5689 |
| H14 |
2.8062 |
2.9188 |
4.0097 |
2.1385 |
5.1412 |
1.0984 |
4.4289 |
2.5844 |
5.9821 |
1.7893 |
5.0681 |
1.7736 |
5.5689 |
|
Maximum atom distance is 6.4790Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
117.343 |
|
C1 |
N4 |
C6 |
117.343 |
|
O2 |
C1 |
N3 |
123.260 |
|
O2 |
C1 |
N4 |
123.260 |
|
N3 |
C1 |
N4 |
113.479 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
114.497 |
|
C1 |
N4 |
H8 |
114.497 |
|
N3 |
C5 |
H9 |
108.485 |
|
N3 |
C5 |
H11 |
108.769 |
|
N3 |
C5 |
H13 |
112.848 |
|
N4 |
C6 |
H10 |
108.485 |
|
N4 |
C6 |
H12 |
108.769 |
|
N4 |
C6 |
H14 |
112.848 |
|
C5 |
N3 |
H7 |
115.006 |
|
C6 |
N4 |
H8 |
115.006 |
|
H9 |
C5 |
H11 |
109.111 |
|
H9 |
C5 |
H13 |
109.390 |
|
H10 |
C6 |
H12 |
109.111 |
|
H10 |
C6 |
H14 |
109.390 |
|
H11 |
C5 |
H13 |
108.181 |
|
H12 |
C6 |
H14 |
108.181 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.