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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 NH2CONH2 (Urea)
1A C2
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
MP2/SDD
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1392 |
|
0.1392 |
-0.0001 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.4095 |
|
1.4095 |
-0.0010 |
0.0000 |
| N3 |
-0.0108 |
1.1825 |
-0.6183 |
|
-0.6183 |
-0.0103 |
1.1825 |
| N4 |
0.0108 |
-1.1825 |
-0.6183 |
|
-0.6183 |
0.0113 |
-1.1825 |
| H5 |
0.0000 |
2.0582 |
-0.1079 |
|
-0.1079 |
0.0001 |
2.0582 |
| H6 |
0.1401 |
1.1974 |
-1.6199 |
|
-1.6198 |
0.1413 |
1.1974 |
| H7 |
0.0000 |
-2.0582 |
-0.1079 |
|
-0.1079 |
0.0001 |
-2.0582 |
| H8 |
-0.1401 |
-1.1974 |
-1.6199 |
|
-1.6200 |
-0.1389 |
-1.1974 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2703 |
1.4044 |
1.4044 |
2.0730 |
2.1326 |
2.0730 |
2.1326 |
| O2 |
1.2703 |
| 2.3474 |
2.3474 |
2.5571 |
3.2605 |
2.5571 |
3.2605 |
| N3 |
1.4044 |
2.3474 |
| 2.3651 |
1.0137 |
1.0131 |
3.2807 |
2.5853 |
| N4 |
1.4044 |
2.3474 |
2.3651 |
| 3.2807 |
2.5853 |
1.0137 |
1.0131 |
| H5 |
2.0730 |
2.5571 |
1.0137 |
3.2807 |
| 1.7456 |
4.1165 |
3.5924 |
| H6 |
2.1326 |
3.2605 |
1.0131 |
2.5853 |
1.7456 |
| 3.5924 |
2.4111 |
| H7 |
2.0730 |
2.5571 |
3.2807 |
1.0137 |
4.1165 |
3.5924 |
| 1.7456 |
| H8 |
2.1326 |
3.2605 |
2.5853 |
1.0131 |
3.5924 |
2.4111 |
1.7456 |
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Maximum atom distance is 4.1165Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.641 |
|
O2 |
C1 |
N4 |
122.641 |
|
N3 |
C1 |
N4 |
114.717 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
117.114 |
|
C1 |
N3 |
H6 |
122.990 |
|
C1 |
N4 |
H7 |
117.114 |
|
C1 |
N4 |
H8 |
122.990 |
|
H5 |
N3 |
H6 |
118.921 |
|
H7 |
N4 |
H8 |
118.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.