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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
B2PLYP=FULLultrafine/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0881 |
|
0.0878 |
-0.0075 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3190 |
|
1.3142 |
-0.1127 |
0.0000 |
| N3 |
0.0000 |
1.1629 |
-0.6636 |
|
-0.6612 |
0.0567 |
1.1629 |
| N4 |
0.0000 |
-1.1629 |
-0.6636 |
|
-0.6612 |
0.0567 |
-1.1629 |
| C5 |
-0.2173 |
2.4318 |
0.0189 |
|
0.0003 |
-0.2181 |
2.4318 |
| C6 |
0.2173 |
-2.4318 |
0.0189 |
|
0.0374 |
0.2149 |
-2.4318 |
| H7 |
-0.3927 |
1.0881 |
-1.5905 |
|
-1.6183 |
-0.2553 |
1.0881 |
| H8 |
0.3927 |
-1.0881 |
-1.5905 |
|
-1.5511 |
0.5272 |
-1.0881 |
| H9 |
0.0019 |
3.2416 |
-0.6761 |
|
-0.6734 |
0.0597 |
3.2416 |
| H10 |
-0.0019 |
-3.2416 |
-0.6761 |
|
-0.6737 |
0.0559 |
-3.2416 |
| H11 |
0.4617 |
2.4960 |
0.8658 |
|
0.9021 |
0.3860 |
2.4960 |
| H12 |
-0.4617 |
-2.4960 |
0.8658 |
|
0.8232 |
-0.5341 |
-2.4960 |
| H13 |
-1.2401 |
2.5388 |
0.3923 |
|
0.2848 |
-1.2691 |
2.5388 |
| H14 |
1.2401 |
-2.5388 |
0.3923 |
|
0.4968 |
1.2020 |
-2.5388 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2309 |
1.3847 |
1.3847 |
2.4424 |
2.4424 |
2.0386 |
2.0386 |
3.3304 |
3.3304 |
2.6548 |
2.6548 |
2.8418 |
2.8418 |
| O2 |
1.2309 |
| 2.2985 |
2.2985 |
2.7660 |
2.7660 |
3.1310 |
3.1310 |
3.8063 |
3.8063 |
2.5785 |
2.5785 |
2.9736 |
2.9736 |
| N3 |
1.3847 |
2.2985 |
| 2.3257 |
1.4571 |
3.6653 |
1.0094 |
2.4657 |
2.0787 |
4.4044 |
2.0808 |
3.9925 |
2.1321 |
4.0441 |
| N4 |
1.3847 |
2.2985 |
2.3257 |
| 3.6653 |
1.4571 |
2.4657 |
1.0094 |
4.4044 |
2.0787 |
3.9925 |
2.0808 |
4.0441 |
2.1321 |
| C5 |
2.4424 |
2.7660 |
1.4571 |
3.6653 |
| 4.8829 |
2.1040 |
3.9181 |
1.0894 |
5.7198 |
1.0874 |
5.0060 |
1.0941 |
5.1932 |
| C6 |
2.4424 |
2.7660 |
3.6653 |
1.4571 |
4.8829 |
| 3.9181 |
2.1040 |
5.7198 |
1.0894 |
5.0060 |
1.0874 |
5.1932 |
1.0941 |
| H7 |
2.0386 |
3.1310 |
1.0094 |
2.4657 |
2.1040 |
3.9181 |
| 2.3135 |
2.3727 |
4.4424 |
2.9574 |
4.3456 |
2.5989 |
4.4443 |
| H8 |
2.0386 |
3.1310 |
2.4657 |
1.0094 |
3.9181 |
2.1040 |
2.3135 |
| 4.4424 |
2.3727 |
4.3456 |
2.9574 |
4.4443 |
2.5989 |
| H9 |
3.3304 |
3.8063 |
2.0787 |
4.4044 |
1.0894 |
5.7198 |
2.3727 |
4.4424 |
| 6.4831 |
1.7733 |
5.9592 |
1.7826 |
6.0073 |
| H10 |
3.3304 |
3.8063 |
4.4044 |
2.0787 |
5.7198 |
1.0894 |
4.4424 |
2.3727 |
6.4831 |
| 5.9592 |
1.7733 |
6.0073 |
1.7826 |
| H11 |
2.6548 |
2.5785 |
2.0808 |
3.9925 |
1.0874 |
5.0060 |
2.9574 |
4.3456 |
1.7733 |
5.9592 |
| 5.0768 |
1.7670 |
5.1166 |
| H12 |
2.6548 |
2.5785 |
3.9925 |
2.0808 |
5.0060 |
1.0874 |
4.3456 |
2.9574 |
5.9592 |
1.7733 |
5.0768 |
| 5.1166 |
1.7670 |
| H13 |
2.8418 |
2.9736 |
2.1321 |
4.0441 |
1.0941 |
5.1932 |
2.5989 |
4.4443 |
1.7826 |
6.0073 |
1.7670 |
5.1166 |
| 5.6510 |
| H14 |
2.8418 |
2.9736 |
4.0441 |
2.1321 |
5.1932 |
1.0941 |
4.4443 |
2.5989 |
6.0073 |
1.7826 |
5.1166 |
1.7670 |
5.6510 |
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Maximum atom distance is 6.4831Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.490 |
|
C1 |
N4 |
C6 |
118.490 |
|
O2 |
C1 |
N3 |
122.881 |
|
O2 |
C1 |
N4 |
122.881 |
|
N3 |
C1 |
N4 |
114.237 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.867 |
|
C1 |
N4 |
H8 |
115.867 |
|
N3 |
C5 |
H9 |
108.572 |
|
N3 |
C5 |
H11 |
108.855 |
|
N3 |
C5 |
H13 |
112.610 |
|
N4 |
C6 |
H10 |
108.572 |
|
N4 |
C6 |
H12 |
108.855 |
|
N4 |
C6 |
H14 |
112.610 |
|
C5 |
N3 |
H7 |
115.891 |
|
C6 |
N4 |
H8 |
115.891 |
|
H9 |
C5 |
H11 |
109.105 |
|
H9 |
C5 |
H13 |
109.452 |
|
H10 |
C6 |
H12 |
109.105 |
|
H10 |
C6 |
H14 |
109.452 |
|
H11 |
C5 |
H13 |
108.195 |
|
H12 |
C6 |
H14 |
108.195 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.