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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
PBEPBE/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 |
0.1093 |
|
0.1090 |
-0.0083 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3444 |
|
1.3404 |
-0.1027 |
0.0000 |
| N3 |
0.0000 |
1.1653 |
-0.6566 |
|
-0.6546 |
0.0501 |
1.1653 |
| N4 |
0.0000 |
-1.1653 |
-0.6566 |
|
-0.6546 |
0.0501 |
-1.1653 |
| C5 |
-0.2527 |
2.4401 |
-0.0066 |
|
-0.0259 |
-0.2514 |
2.4401 |
| C6 |
0.2527 |
-2.4401 |
-0.0066 |
|
0.0127 |
0.2524 |
-2.4401 |
| H7 |
-0.3418 |
1.0718 |
-1.6154 |
|
-1.6368 |
-0.2175 |
1.0718 |
| H8 |
0.3418 |
-1.0718 |
-1.6154 |
|
-1.5846 |
0.4642 |
-1.0718 |
| H9 |
0.3567 |
3.2428 |
-0.4694 |
|
-0.4408 |
0.3915 |
3.2428 |
| H10 |
-0.3567 |
-3.2428 |
-0.4694 |
|
-0.4953 |
-0.3198 |
-3.2428 |
| H11 |
0.0361 |
2.3259 |
1.0546 |
|
1.0543 |
-0.0445 |
2.3259 |
| H12 |
-0.0361 |
-2.3259 |
1.0546 |
|
1.0488 |
-0.1166 |
-2.3259 |
| H13 |
-1.3241 |
2.7430 |
-0.0397 |
|
-0.1407 |
-1.3172 |
2.7430 |
| H14 |
1.3241 |
-2.7430 |
-0.0397 |
|
0.0616 |
1.3232 |
-2.7430 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2350 |
1.3945 |
1.3945 |
2.4559 |
2.4559 |
2.0592 |
2.0592 |
3.3133 |
3.3133 |
2.5109 |
2.5109 |
3.0495 |
3.0495 |
| O2 |
1.2350 |
| 2.3155 |
2.3155 |
2.8005 |
2.8005 |
3.1664 |
3.1664 |
3.7327 |
3.7327 |
2.3441 |
2.3441 |
3.3455 |
3.3455 |
| N3 |
1.3945 |
2.3155 |
| 2.3306 |
1.4531 |
3.6722 |
1.0222 |
2.4578 |
2.1162 |
4.4265 |
2.0680 |
3.8881 |
2.1501 |
4.1723 |
| N4 |
1.3945 |
2.3155 |
2.3306 |
| 3.6722 |
1.4531 |
2.4578 |
1.0222 |
4.4265 |
2.1162 |
3.8881 |
2.0680 |
4.1723 |
2.1501 |
| C5 |
2.4559 |
2.8005 |
1.4531 |
3.6722 |
| 4.9063 |
2.1139 |
3.9084 |
1.1090 |
5.7027 |
1.1057 |
4.8875 |
1.1139 |
5.4177 |
| C6 |
2.4559 |
2.8005 |
3.6722 |
1.4531 |
4.9063 |
| 3.9084 |
2.1139 |
5.7027 |
1.1090 |
4.8875 |
1.1057 |
5.4177 |
1.1139 |
| H7 |
2.0592 |
3.1664 |
1.0222 |
2.4578 |
2.1139 |
3.9084 |
| 2.2500 |
2.5524 |
4.4642 |
2.9740 |
4.3321 |
2.4981 |
4.4509 |
| H8 |
2.0592 |
3.1664 |
2.4578 |
1.0222 |
3.9084 |
2.1139 |
2.2500 |
| 4.4642 |
2.5524 |
4.3321 |
2.9740 |
4.4509 |
2.4981 |
| H9 |
3.3133 |
3.7327 |
2.1162 |
4.4265 |
1.1090 |
5.7027 |
2.5524 |
4.4642 |
| 6.5248 |
1.8073 |
5.7868 |
1.8054 |
6.0787 |
| H10 |
3.3133 |
3.7327 |
4.4265 |
2.1162 |
5.7027 |
1.1090 |
4.4642 |
2.5524 |
6.5248 |
| 5.7868 |
1.8073 |
6.0787 |
1.8054 |
| H11 |
2.5109 |
2.3441 |
2.0680 |
3.8881 |
1.1057 |
4.8875 |
2.9740 |
4.3321 |
1.8073 |
5.7868 |
| 4.6523 |
1.7949 |
5.3432 |
| H12 |
2.5109 |
2.3441 |
3.8881 |
2.0680 |
4.8875 |
1.1057 |
4.3321 |
2.9740 |
5.7868 |
1.8073 |
4.6523 |
| 5.3432 |
1.7949 |
| H13 |
3.0495 |
3.3455 |
2.1501 |
4.1723 |
1.1139 |
5.4177 |
2.4981 |
4.4509 |
1.8054 |
6.0787 |
1.7949 |
5.3432 |
| 6.0916 |
| H14 |
3.0495 |
3.3455 |
4.1723 |
2.1501 |
5.4177 |
1.1139 |
4.4509 |
2.4981 |
6.0787 |
1.8054 |
5.3432 |
1.7949 |
6.0916 |
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Maximum atom distance is 6.5248Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.173 |
|
C1 |
N4 |
C6 |
119.173 |
|
O2 |
C1 |
N3 |
123.316 |
|
O2 |
C1 |
N4 |
123.316 |
|
N3 |
C1 |
N4 |
113.369 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.025 |
|
C1 |
N4 |
H8 |
116.025 |
|
N3 |
C5 |
H9 |
110.658 |
|
N3 |
C5 |
H11 |
107.052 |
|
N3 |
C5 |
H13 |
113.113 |
|
N4 |
C6 |
H10 |
110.658 |
|
N4 |
C6 |
H12 |
107.052 |
|
N4 |
C6 |
H14 |
113.113 |
|
C5 |
N3 |
H7 |
116.209 |
|
C6 |
N4 |
H8 |
116.209 |
|
H9 |
C5 |
H11 |
109.378 |
|
H9 |
C5 |
H13 |
108.621 |
|
H10 |
C6 |
H12 |
109.378 |
|
H10 |
C6 |
H14 |
108.621 |
|
H11 |
C5 |
H13 |
107.927 |
|
H12 |
C6 |
H14 |
107.927 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.