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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/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0961 |
|
0.0957 |
-0.0085 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3152 |
|
1.3100 |
-0.1167 |
0.0000 |
| N3 |
0.0000 |
1.1612 |
-0.6753 |
|
-0.6726 |
0.0599 |
1.1612 |
| N4 |
0.0000 |
-1.1612 |
-0.6753 |
|
-0.6726 |
0.0599 |
-1.1612 |
| C5 |
-0.2911 |
2.4105 |
0.0209 |
|
-0.0050 |
-0.2918 |
2.4105 |
| C6 |
0.2911 |
-2.4105 |
0.0209 |
|
0.0467 |
0.2881 |
-2.4105 |
| H7 |
-0.4906 |
1.0515 |
-1.5587 |
|
-1.5961 |
-0.3503 |
1.0515 |
| H8 |
0.4906 |
-1.0515 |
-1.5587 |
|
-1.5089 |
0.6270 |
-1.0515 |
| H9 |
-0.1294 |
3.2494 |
-0.6747 |
|
-0.6835 |
-0.0690 |
3.2494 |
| H10 |
0.1294 |
-3.2494 |
-0.6747 |
|
-0.6605 |
0.1888 |
-3.2494 |
| H11 |
0.3998 |
2.5142 |
0.8698 |
|
0.9019 |
0.3210 |
2.5142 |
| H12 |
-0.3998 |
-2.5142 |
0.8698 |
|
0.8309 |
-0.4754 |
-2.5142 |
| H13 |
-1.3238 |
2.4586 |
0.4159 |
|
0.2968 |
-1.3555 |
2.4586 |
| H14 |
1.3238 |
-2.4586 |
0.4159 |
|
0.5318 |
1.2817 |
-2.4586 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2191 |
1.3940 |
1.3940 |
2.4292 |
2.4292 |
2.0210 |
2.0210 |
3.3421 |
3.3421 |
2.6608 |
2.6608 |
2.8106 |
2.8106 |
| O2 |
1.2191 |
| 2.3044 |
2.3044 |
2.7515 |
2.7515 |
3.0992 |
3.0992 |
3.8125 |
3.8125 |
2.5845 |
2.5845 |
2.9336 |
2.9336 |
| N3 |
1.3940 |
2.3044 |
| 2.3224 |
1.4596 |
3.6506 |
1.0164 |
2.4325 |
2.0922 |
4.4125 |
2.0923 |
4.0070 |
2.1509 |
4.0058 |
| N4 |
1.3940 |
2.3044 |
2.3224 |
| 3.6506 |
1.4596 |
2.4325 |
1.0164 |
4.4125 |
2.0922 |
4.0070 |
2.0923 |
4.0058 |
2.1509 |
| C5 |
2.4292 |
2.7515 |
1.4596 |
3.6506 |
| 4.8561 |
2.0933 |
3.8848 |
1.1017 |
5.7180 |
1.0994 |
4.9986 |
1.1067 |
5.1452 |
| C6 |
2.4292 |
2.7515 |
3.6506 |
1.4596 |
4.8561 |
| 3.8848 |
2.0933 |
5.7180 |
1.1017 |
4.9986 |
1.0994 |
5.1452 |
1.1067 |
| H7 |
2.0210 |
3.0992 |
1.0164 |
2.4325 |
2.0933 |
3.8848 |
| 2.3206 |
2.3964 |
4.4344 |
2.9715 |
4.3151 |
2.5638 |
4.4172 |
| H8 |
2.0210 |
3.0992 |
2.4325 |
1.0164 |
3.8848 |
2.0933 |
2.3206 |
| 4.4344 |
2.3964 |
4.3151 |
2.9715 |
4.4172 |
2.5638 |
| H9 |
3.3421 |
3.8125 |
2.0922 |
4.4125 |
1.1017 |
5.7180 |
2.3964 |
4.4344 |
| 6.5040 |
1.7905 |
5.9731 |
1.8004 |
5.9902 |
| H10 |
3.3421 |
3.8125 |
4.4125 |
2.0922 |
5.7180 |
1.1017 |
4.4344 |
2.3964 |
6.5040 |
| 5.9731 |
1.7905 |
5.9902 |
1.8004 |
| H11 |
2.6608 |
2.5845 |
2.0923 |
4.0070 |
1.0994 |
4.9986 |
2.9715 |
4.3151 |
1.7905 |
5.9731 |
| 5.0916 |
1.7833 |
5.0783 |
| H12 |
2.6608 |
2.5845 |
4.0070 |
2.0923 |
4.9986 |
1.0994 |
4.3151 |
2.9715 |
5.9731 |
1.7905 |
5.0916 |
| 5.0783 |
1.7833 |
| H13 |
2.8106 |
2.9336 |
2.1509 |
4.0058 |
1.1067 |
5.1452 |
2.5638 |
4.4172 |
1.8004 |
5.9902 |
1.7833 |
5.0783 |
| 5.5847 |
| H14 |
2.8106 |
2.9336 |
4.0058 |
2.1509 |
5.1452 |
1.1067 |
4.4172 |
2.5638 |
5.9902 |
1.8004 |
5.0783 |
1.7833 |
5.5847 |
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Maximum atom distance is 6.5040Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
116.685 |
|
C1 |
N4 |
C6 |
116.685 |
|
O2 |
C1 |
N3 |
123.595 |
|
O2 |
C1 |
N4 |
123.595 |
|
N3 |
C1 |
N4 |
112.810 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
113.015 |
|
C1 |
N4 |
H8 |
113.015 |
|
N3 |
C5 |
H9 |
108.746 |
|
N3 |
C5 |
H11 |
108.886 |
|
N3 |
C5 |
H13 |
113.175 |
|
N4 |
C6 |
H10 |
108.746 |
|
N4 |
C6 |
H12 |
108.886 |
|
N4 |
C6 |
H14 |
113.175 |
|
C5 |
N3 |
H7 |
114.248 |
|
C6 |
N4 |
H8 |
114.248 |
|
H9 |
C5 |
H11 |
108.873 |
|
H9 |
C5 |
H13 |
109.221 |
|
H10 |
C6 |
H12 |
108.873 |
|
H10 |
C6 |
H14 |
109.221 |
|
H11 |
C5 |
H13 |
107.862 |
|
H12 |
C6 |
H14 |
107.862 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.