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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
BLYP/3-21G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0899 |
|
0.0897 |
-0.0067 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3505 |
|
1.3468 |
-0.1001 |
0.0000 |
| N3 |
0.0001 |
1.1740 |
-0.6691 |
|
-0.6673 |
0.0497 |
1.1740 |
| N4 |
-0.0001 |
-1.1740 |
-0.6691 |
|
-0.6673 |
0.0495 |
-1.1740 |
| C5 |
0.0000 |
2.4825 |
0.0136 |
|
0.0136 |
-0.0010 |
2.4825 |
| C6 |
0.0000 |
-2.4825 |
0.0136 |
|
0.0136 |
-0.0010 |
-2.4825 |
| H7 |
-0.0009 |
1.1430 |
-1.6904 |
|
-1.6858 |
0.1243 |
1.1430 |
| H8 |
0.0009 |
-1.1430 |
-1.6904 |
|
-1.6857 |
0.1262 |
-1.1430 |
| H9 |
0.8987 |
3.0753 |
-0.2341 |
|
-0.1669 |
0.9136 |
3.0753 |
| H10 |
-0.8987 |
-3.0753 |
-0.2341 |
|
-0.3001 |
-0.8789 |
-3.0753 |
| H11 |
0.0010 |
2.2467 |
1.0876 |
|
1.0846 |
-0.0796 |
2.2467 |
| H12 |
-0.0010 |
-2.2467 |
1.0876 |
|
1.0845 |
-0.0816 |
-2.2467 |
| H13 |
-0.8998 |
3.0743 |
-0.2326 |
|
-0.2986 |
-0.8801 |
3.0743 |
| H14 |
0.8998 |
-3.0743 |
-0.2326 |
|
-0.1653 |
0.9146 |
-3.0743 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2606 |
1.3980 |
1.3980 |
2.4836 |
2.4836 |
2.1157 |
2.1157 |
3.2203 |
3.2203 |
2.4583 |
2.4583 |
3.2195 |
3.2195 |
| O2 |
1.2606 |
| 2.3361 |
2.3361 |
2.8196 |
2.8196 |
3.2486 |
3.2486 |
3.5744 |
3.5744 |
2.2621 |
2.2621 |
3.5731 |
3.5731 |
| N3 |
1.3980 |
2.3361 |
| 2.3481 |
1.4758 |
3.7197 |
1.0217 |
2.5321 |
2.1474 |
4.3651 |
2.0583 |
3.8455 |
2.1475 |
4.3645 |
| N4 |
1.3980 |
2.3361 |
2.3481 |
| 3.7197 |
1.4758 |
2.5321 |
1.0217 |
4.3651 |
2.1474 |
3.8455 |
2.0583 |
4.3645 |
2.1475 |
| C5 |
2.4836 |
2.8196 |
1.4758 |
3.7197 |
| 4.9649 |
2.1674 |
4.0060 |
1.1048 |
5.6354 |
1.0995 |
4.8496 |
1.1048 |
5.6345 |
| C6 |
2.4836 |
2.8196 |
3.7197 |
1.4758 |
4.9649 |
| 4.0060 |
2.1674 |
5.6354 |
1.1048 |
4.8496 |
1.0995 |
5.6345 |
1.1048 |
| H7 |
2.1157 |
3.2486 |
1.0217 |
2.5321 |
2.1674 |
4.0060 |
| 2.2860 |
2.5814 |
4.5520 |
2.9892 |
4.3826 |
2.5813 |
4.5522 |
| H8 |
2.1157 |
3.2486 |
2.5321 |
1.0217 |
4.0060 |
2.1674 |
2.2860 |
| 4.5520 |
2.5814 |
4.3826 |
2.9892 |
4.5522 |
2.5813 |
| H9 |
3.2203 |
3.5744 |
2.1474 |
4.3651 |
1.1048 |
5.6354 |
2.5814 |
4.5520 |
| 6.4078 |
1.7998 |
5.5570 |
1.7985 |
6.1496 |
| H10 |
3.2203 |
3.5744 |
4.3651 |
2.1474 |
5.6354 |
1.1048 |
4.5520 |
2.5814 |
6.4078 |
| 5.5570 |
1.7998 |
6.1496 |
1.7985 |
| H11 |
2.4583 |
2.2621 |
2.0583 |
3.8455 |
1.0995 |
4.8496 |
2.9892 |
4.3826 |
1.7998 |
5.5570 |
| 4.4935 |
1.7998 |
5.5556 |
| H12 |
2.4583 |
2.2621 |
3.8455 |
2.0583 |
4.8496 |
1.0995 |
4.3826 |
2.9892 |
5.5570 |
1.7998 |
4.4935 |
| 5.5556 |
1.7998 |
| H13 |
3.2195 |
3.5731 |
2.1475 |
4.3645 |
1.1048 |
5.6345 |
2.5813 |
4.5522 |
1.7985 |
6.1496 |
1.7998 |
5.5556 |
| 6.4066 |
| H14 |
3.2195 |
3.5731 |
4.3645 |
2.1475 |
5.6345 |
1.1048 |
4.5522 |
2.5813 |
6.1496 |
1.7985 |
5.5556 |
1.7998 |
6.4066 |
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Maximum atom distance is 6.4078Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.561 |
|
C1 |
N4 |
C6 |
119.561 |
|
O2 |
C1 |
N3 |
122.884 |
|
O2 |
C1 |
N4 |
122.884 |
|
N3 |
C1 |
N4 |
114.232 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
121.145 |
|
C1 |
N4 |
H8 |
121.145 |
|
N3 |
C5 |
H9 |
111.834 |
|
N3 |
C5 |
H11 |
105.176 |
|
N3 |
C5 |
H13 |
111.836 |
|
N4 |
C6 |
H10 |
111.834 |
|
N4 |
C6 |
H12 |
105.176 |
|
N4 |
C6 |
H14 |
111.836 |
|
C5 |
N3 |
H7 |
119.294 |
|
C6 |
N4 |
H8 |
119.294 |
|
H9 |
C5 |
H11 |
109.470 |
|
H9 |
C5 |
H13 |
108.973 |
|
H10 |
C6 |
H12 |
109.470 |
|
H10 |
C6 |
H14 |
108.973 |
|
H11 |
C5 |
H13 |
109.466 |
|
H12 |
C6 |
H14 |
109.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.