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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
CID/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 |
0.0911 |
|
0.0908 |
-0.0072 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3039 |
|
1.2998 |
-0.1028 |
0.0000 |
| N3 |
0.0000 |
1.1518 |
-0.6596 |
|
-0.6575 |
0.0520 |
1.1518 |
| N4 |
0.0000 |
-1.1518 |
-0.6596 |
|
-0.6575 |
0.0520 |
-1.1518 |
| C5 |
-0.2211 |
2.4121 |
0.0198 |
|
0.0023 |
-0.2220 |
2.4121 |
| C6 |
0.2211 |
-2.4121 |
0.0198 |
|
0.0372 |
0.2189 |
-2.4121 |
| H7 |
-0.4117 |
1.0718 |
-1.5712 |
|
-1.5988 |
-0.2866 |
1.0718 |
| H8 |
0.4117 |
-1.0718 |
-1.5712 |
|
-1.5339 |
0.5342 |
-1.0718 |
| H9 |
-0.0286 |
3.2206 |
-0.6791 |
|
-0.6792 |
0.0250 |
3.2206 |
| H10 |
0.0286 |
-3.2206 |
-0.6791 |
|
-0.6747 |
0.0820 |
-3.2206 |
| H11 |
0.4708 |
2.4907 |
0.8493 |
|
0.8837 |
0.4024 |
2.4907 |
| H12 |
-0.4708 |
-2.4907 |
0.8493 |
|
0.8095 |
-0.5363 |
-2.4907 |
| H13 |
-1.2340 |
2.5081 |
0.4104 |
|
0.3119 |
-1.2625 |
2.5081 |
| H14 |
1.2340 |
-2.5081 |
0.4104 |
|
0.5064 |
1.1978 |
-2.5081 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2128 |
1.3748 |
1.3748 |
2.4232 |
2.4232 |
2.0203 |
2.0203 |
3.3115 |
3.3115 |
2.6458 |
2.6458 |
2.8134 |
2.8134 |
| O2 |
1.2128 |
| 2.2763 |
2.2763 |
2.7415 |
2.7415 |
3.0959 |
3.0959 |
3.7822 |
3.7822 |
2.5752 |
2.5752 |
2.9346 |
2.9346 |
| N3 |
1.3748 |
2.2763 |
| 2.3035 |
1.4487 |
3.6347 |
1.0035 |
2.4382 |
2.0691 |
4.3725 |
2.0715 |
3.9706 |
2.1231 |
4.0078 |
| N4 |
1.3748 |
2.2763 |
2.3035 |
| 3.6347 |
1.4487 |
2.4382 |
1.0035 |
4.3725 |
2.0691 |
3.9706 |
2.0715 |
4.0078 |
2.1231 |
| C5 |
2.4232 |
2.7415 |
1.4487 |
3.6347 |
| 4.8444 |
2.0890 |
3.8820 |
1.0859 |
5.6813 |
1.0830 |
4.9787 |
1.0898 |
5.1457 |
| C6 |
2.4232 |
2.7415 |
3.6347 |
1.4487 |
4.8444 |
| 3.8820 |
2.0890 |
5.6813 |
1.0859 |
4.9787 |
1.0830 |
5.1457 |
1.0898 |
| H7 |
2.0203 |
3.0959 |
1.0035 |
2.4382 |
2.0890 |
3.8820 |
| 2.2964 |
2.3579 |
4.4062 |
2.9412 |
4.3074 |
2.5819 |
4.4104 |
| H8 |
2.0203 |
3.0959 |
2.4382 |
1.0035 |
3.8820 |
2.0890 |
2.2964 |
| 4.4062 |
2.3579 |
4.3074 |
2.9412 |
4.4104 |
2.5819 |
| H9 |
3.3115 |
3.7822 |
2.0691 |
4.3725 |
1.0859 |
5.6813 |
2.3579 |
4.4062 |
| 6.4414 |
1.7658 |
5.9287 |
1.7741 |
5.9665 |
| H10 |
3.3115 |
3.7822 |
4.3725 |
2.0691 |
5.6813 |
1.0859 |
4.4062 |
2.3579 |
6.4414 |
| 5.9287 |
1.7658 |
5.9665 |
1.7741 |
| H11 |
2.6458 |
2.5752 |
2.0715 |
3.9706 |
1.0830 |
4.9787 |
2.9412 |
4.3074 |
1.7658 |
5.9287 |
| 5.0696 |
1.7604 |
5.0757 |
| H12 |
2.6458 |
2.5752 |
3.9706 |
2.0715 |
4.9787 |
1.0830 |
4.3074 |
2.9412 |
5.9287 |
1.7658 |
5.0696 |
| 5.0757 |
1.7604 |
| H13 |
2.8134 |
2.9346 |
2.1231 |
4.0078 |
1.0898 |
5.1457 |
2.5819 |
4.4104 |
1.7741 |
5.9665 |
1.7604 |
5.0757 |
| 5.5905 |
| H14 |
2.8134 |
2.9346 |
4.0078 |
2.1231 |
5.1457 |
1.0898 |
4.4104 |
2.5819 |
5.9665 |
1.7741 |
5.0757 |
1.7604 |
5.5905 |
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Maximum atom distance is 6.4414Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.213 |
|
C1 |
N4 |
C6 |
118.213 |
|
O2 |
C1 |
N3 |
123.094 |
|
O2 |
C1 |
N4 |
123.094 |
|
N3 |
C1 |
N4 |
113.813 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.425 |
|
C1 |
N4 |
H8 |
115.425 |
|
N3 |
C5 |
H9 |
108.591 |
|
N3 |
C5 |
H11 |
108.954 |
|
N3 |
C5 |
H13 |
112.744 |
|
N4 |
C6 |
H10 |
108.591 |
|
N4 |
C6 |
H12 |
108.954 |
|
N4 |
C6 |
H14 |
112.744 |
|
C5 |
N3 |
H7 |
115.640 |
|
C6 |
N4 |
H8 |
115.640 |
|
H9 |
C5 |
H11 |
109.002 |
|
H9 |
C5 |
H13 |
109.258 |
|
H10 |
C6 |
H12 |
109.002 |
|
H10 |
C6 |
H14 |
109.258 |
|
H11 |
C5 |
H13 |
108.232 |
|
H12 |
C6 |
H14 |
108.232 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.