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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=FULL/6-311G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0971 |
|
0.0000 |
0.0971 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3166 |
|
0.0000 |
1.3166 |
0.0000 |
| N3 |
0.0000 |
1.1588 |
-0.6645 |
|
1.1547 |
-0.6645 |
0.0966 |
| N4 |
0.0000 |
-1.1588 |
-0.6645 |
|
-1.1547 |
-0.6645 |
-0.0966 |
| C5 |
-0.2323 |
2.4242 |
0.0150 |
|
2.4351 |
0.0150 |
-0.0295 |
| C6 |
0.2323 |
-2.4242 |
0.0150 |
|
-2.4351 |
0.0150 |
0.0295 |
| H7 |
-0.4190 |
1.0745 |
-1.5775 |
|
1.1057 |
-1.5775 |
-0.3280 |
| H8 |
0.4190 |
-1.0745 |
-1.5775 |
|
-1.1057 |
-1.5775 |
0.3280 |
| H9 |
0.0525 |
3.2404 |
-0.6484 |
|
3.2248 |
-0.6484 |
0.3224 |
| H10 |
-0.0525 |
-3.2404 |
-0.6484 |
|
-3.2248 |
-0.6484 |
-0.3224 |
| H11 |
0.3885 |
2.4591 |
0.9058 |
|
2.4182 |
0.9058 |
0.5921 |
| H12 |
-0.3885 |
-2.4591 |
0.9058 |
|
-2.4182 |
0.9058 |
-0.5921 |
| H13 |
-1.2741 |
2.5566 |
0.3240 |
|
2.6539 |
0.3240 |
-1.0565 |
| H14 |
1.2741 |
-2.5566 |
0.3240 |
|
-2.6539 |
0.3240 |
1.0565 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2195 |
1.3867 |
1.3867 |
2.4367 |
2.4367 |
2.0334 |
2.0334 |
3.3255 |
3.3255 |
2.6177 |
2.6177 |
2.8655 |
2.8655 |
| O2 |
1.2195 |
| 2.2951 |
2.2951 |
2.7613 |
2.7613 |
3.1155 |
3.1155 |
3.7900 |
3.7900 |
2.5233 |
2.5233 |
3.0240 |
3.0240 |
| N3 |
1.3867 |
2.2951 |
| 2.3175 |
1.4550 |
3.6542 |
1.0081 |
2.4488 |
2.0824 |
4.3995 |
2.0756 |
3.9631 |
2.1341 |
4.0502 |
| N4 |
1.3867 |
2.2951 |
2.3175 |
| 3.6542 |
1.4550 |
2.4488 |
1.0081 |
4.3995 |
2.0824 |
3.9631 |
2.0756 |
4.0502 |
2.1341 |
| C5 |
2.4367 |
2.7613 |
1.4550 |
3.6542 |
| 4.8705 |
2.0958 |
3.8989 |
1.0897 |
5.7061 |
1.0864 |
4.9664 |
1.0947 |
5.2127 |
| C6 |
2.4367 |
2.7613 |
3.6542 |
1.4550 |
4.8705 |
| 3.8989 |
2.0958 |
5.7061 |
1.0897 |
4.9664 |
1.0864 |
5.2127 |
1.0947 |
| H7 |
2.0334 |
3.1155 |
1.0081 |
2.4488 |
2.0958 |
3.8989 |
| 2.3067 |
2.4035 |
4.4291 |
2.9557 |
4.3191 |
2.5580 |
4.4348 |
| H8 |
2.0334 |
3.1155 |
2.4488 |
1.0081 |
3.8989 |
2.0958 |
2.3067 |
| 4.4291 |
2.4035 |
4.3191 |
2.9557 |
4.4348 |
2.5580 |
| H9 |
3.3255 |
3.7900 |
2.0824 |
4.3995 |
1.0897 |
5.7061 |
2.4035 |
4.4291 |
| 6.4817 |
1.7717 |
5.9241 |
1.7813 |
6.0036 |
| H10 |
3.3255 |
3.7900 |
4.3995 |
2.0824 |
5.7061 |
1.0897 |
4.4291 |
2.4035 |
6.4817 |
| 5.9241 |
1.7717 |
6.0036 |
1.7813 |
| H11 |
2.6177 |
2.5233 |
2.0756 |
3.9631 |
1.0864 |
4.9664 |
2.9557 |
4.3191 |
1.7717 |
5.9241 |
| 4.9793 |
1.7641 |
5.1264 |
| H12 |
2.6177 |
2.5233 |
3.9631 |
2.0756 |
4.9664 |
1.0864 |
4.3191 |
2.9557 |
5.9241 |
1.7717 |
4.9793 |
| 5.1264 |
1.7641 |
| H13 |
2.8655 |
3.0240 |
2.1341 |
4.0502 |
1.0947 |
5.2127 |
2.5580 |
4.4348 |
1.7813 |
6.0036 |
1.7641 |
5.1264 |
| 5.7130 |
| H14 |
2.8655 |
3.0240 |
4.0502 |
2.1341 |
5.2127 |
1.0947 |
4.4348 |
2.5580 |
6.0036 |
1.7813 |
5.1264 |
1.7641 |
5.7130 |
|
Maximum atom distance is 6.4817Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.052 |
|
C1 |
N4 |
C6 |
118.052 |
|
O2 |
C1 |
N3 |
123.317 |
|
O2 |
C1 |
N4 |
123.317 |
|
N3 |
C1 |
N4 |
113.366 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.319 |
|
C1 |
N4 |
H8 |
115.319 |
|
N3 |
C5 |
H9 |
108.995 |
|
N3 |
C5 |
H11 |
108.645 |
|
N3 |
C5 |
H13 |
112.896 |
|
N4 |
C6 |
H10 |
108.995 |
|
N4 |
C6 |
H12 |
108.645 |
|
N4 |
C6 |
H14 |
112.896 |
|
C5 |
N3 |
H7 |
115.419 |
|
C6 |
N4 |
H8 |
115.419 |
|
H9 |
C5 |
H11 |
109.006 |
|
H9 |
C5 |
H13 |
109.268 |
|
H10 |
C6 |
H12 |
109.006 |
|
H10 |
C6 |
H14 |
109.268 |
|
H11 |
C5 |
H13 |
107.961 |
|
H12 |
C6 |
H14 |
107.961 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.