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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
wB97X-D/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 |
0.0919 |
|
0.0000 |
0.0919 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3119 |
|
0.0000 |
1.3119 |
0.0000 |
| N3 |
0.0000 |
1.1579 |
-0.6636 |
|
1.1551 |
-0.6636 |
0.0808 |
| N4 |
0.0000 |
-1.1579 |
-0.6636 |
|
-1.1551 |
-0.6636 |
-0.0808 |
| C5 |
-0.1929 |
2.4231 |
0.0187 |
|
2.4306 |
0.0187 |
-0.0232 |
| C6 |
0.1929 |
-2.4231 |
0.0187 |
|
-2.4306 |
0.0187 |
0.0232 |
| H7 |
-0.4159 |
1.0853 |
-1.5809 |
|
1.1117 |
-1.5809 |
-0.3392 |
| H8 |
0.4159 |
-1.0853 |
-1.5809 |
|
-1.1117 |
-1.5809 |
0.3392 |
| H9 |
0.0147 |
3.2360 |
-0.6816 |
|
3.2270 |
-0.6816 |
0.2406 |
| H10 |
-0.0147 |
-3.2360 |
-0.6816 |
|
-3.2270 |
-0.6816 |
-0.2406 |
| H11 |
0.5088 |
2.4850 |
0.8515 |
|
2.4435 |
0.8515 |
0.6811 |
| H12 |
-0.5088 |
-2.4850 |
0.8515 |
|
-2.4435 |
0.8515 |
-0.6811 |
| H13 |
-1.2074 |
2.5411 |
0.4210 |
|
2.6192 |
0.4210 |
-1.0270 |
| H14 |
1.2074 |
-2.5411 |
0.4210 |
|
-2.6192 |
0.4210 |
1.0270 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2200 |
1.3826 |
1.3826 |
2.4319 |
2.4319 |
2.0369 |
2.0369 |
3.3272 |
3.3272 |
2.6479 |
2.6479 |
2.8325 |
2.8325 |
| O2 |
1.2200 |
| 2.2899 |
2.2899 |
2.7534 |
2.7534 |
3.1176 |
3.1176 |
3.8008 |
3.8008 |
2.5780 |
2.5780 |
2.9510 |
2.9510 |
| N3 |
1.3826 |
2.2899 |
| 2.3158 |
1.4503 |
3.6505 |
1.0098 |
2.4589 |
2.0782 |
4.3939 |
2.0775 |
3.9782 |
2.1324 |
4.0394 |
| N4 |
1.3826 |
2.2899 |
2.3158 |
| 3.6505 |
1.4503 |
2.4589 |
1.0098 |
4.3939 |
2.0782 |
3.9782 |
2.0775 |
4.0394 |
2.1324 |
| C5 |
2.4319 |
2.7534 |
1.4503 |
3.6505 |
| 4.8615 |
2.0972 |
3.9036 |
1.0928 |
5.7050 |
1.0908 |
4.9883 |
1.0977 |
5.1735 |
| C6 |
2.4319 |
2.7534 |
3.6505 |
1.4503 |
4.8615 |
| 3.9036 |
2.0972 |
5.7050 |
1.0928 |
4.9883 |
1.0908 |
5.1735 |
1.0977 |
| H7 |
2.0369 |
3.1176 |
1.0098 |
2.4589 |
2.0972 |
3.9036 |
| 2.3245 |
2.3706 |
4.4320 |
2.9549 |
4.3212 |
2.5987 |
4.4489 |
| H8 |
2.0369 |
3.1176 |
2.4589 |
1.0098 |
3.9036 |
2.0972 |
2.3245 |
| 4.4320 |
2.3706 |
4.3212 |
2.9549 |
4.4489 |
2.5987 |
| H9 |
3.3272 |
3.8008 |
2.0782 |
4.3939 |
1.0928 |
5.7050 |
2.3706 |
4.4320 |
| 6.4720 |
1.7772 |
5.9460 |
1.7866 |
6.0010 |
| H10 |
3.3272 |
3.8008 |
4.3939 |
2.0782 |
5.7050 |
1.0928 |
4.4320 |
2.3706 |
6.4720 |
| 5.9460 |
1.7772 |
6.0010 |
1.7866 |
| H11 |
2.6479 |
2.5780 |
2.0775 |
3.9782 |
1.0908 |
4.9883 |
2.9549 |
4.3212 |
1.7772 |
5.9460 |
| 5.0732 |
1.7703 |
5.0927 |
| H12 |
2.6479 |
2.5780 |
3.9782 |
2.0775 |
4.9883 |
1.0908 |
4.3212 |
2.9549 |
5.9460 |
1.7772 |
5.0732 |
| 5.0927 |
1.7703 |
| H13 |
2.8325 |
2.9510 |
2.1324 |
4.0394 |
1.0977 |
5.1735 |
2.5987 |
4.4489 |
1.7866 |
6.0010 |
1.7703 |
5.0927 |
| 5.6266 |
| H14 |
2.8325 |
2.9510 |
4.0394 |
2.1324 |
5.1735 |
1.0977 |
4.4489 |
2.5987 |
6.0010 |
1.7866 |
5.0927 |
1.7703 |
5.6266 |
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Maximum atom distance is 6.4720Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.261 |
|
C1 |
N4 |
C6 |
118.261 |
|
O2 |
C1 |
N3 |
123.125 |
|
O2 |
C1 |
N4 |
123.125 |
|
N3 |
C1 |
N4 |
113.749 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.859 |
|
C1 |
N4 |
H8 |
115.859 |
|
N3 |
C5 |
H9 |
108.796 |
|
N3 |
C5 |
H11 |
108.857 |
|
N3 |
C5 |
H13 |
112.896 |
|
N4 |
C6 |
H10 |
108.796 |
|
N4 |
C6 |
H12 |
108.857 |
|
N4 |
C6 |
H14 |
112.896 |
|
C5 |
N3 |
H7 |
115.805 |
|
C6 |
N4 |
H8 |
115.805 |
|
H9 |
C5 |
H11 |
108.955 |
|
H9 |
C5 |
H13 |
109.296 |
|
H10 |
C6 |
H12 |
108.955 |
|
H10 |
C6 |
H14 |
109.296 |
|
H11 |
C5 |
H13 |
107.973 |
|
H12 |
C6 |
H14 |
107.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.