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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/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1473 |
|
0.1472 |
0.0065 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3646 |
|
1.3632 |
0.0599 |
0.0000 |
| N3 |
0.0000 |
1.1582 |
-0.6183 |
|
-0.6177 |
-0.0271 |
1.1582 |
| N4 |
0.0000 |
-1.1582 |
-0.6183 |
|
-0.6177 |
-0.0271 |
-1.1582 |
| H5 |
0.2267 |
1.9763 |
-0.0748 |
|
-0.0847 |
0.2232 |
1.9763 |
| H6 |
0.4910 |
1.1081 |
-1.4973 |
|
-1.5174 |
0.4249 |
1.1081 |
| H7 |
-0.2267 |
-1.9763 |
-0.0748 |
|
-0.0648 |
-0.2298 |
-1.9763 |
| H8 |
-0.4910 |
-1.1081 |
-1.4973 |
|
-1.4743 |
-0.5562 |
-1.1081 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2172 |
1.3884 |
1.3884 |
2.0016 |
2.0430 |
2.0016 |
2.0430 |
| O2 |
1.2172 |
| 2.2963 |
2.2963 |
2.4554 |
3.1079 |
2.4554 |
3.1079 |
| N3 |
1.3884 |
2.2963 |
| 2.3164 |
1.0079 |
1.0081 |
3.1893 |
2.4799 |
| N4 |
1.3884 |
2.2963 |
2.3164 |
| 3.1893 |
2.4799 |
1.0079 |
1.0081 |
| H5 |
2.0016 |
2.4554 |
1.0079 |
3.1893 |
| 1.6873 |
3.9784 |
3.4716 |
| H6 |
2.0430 |
3.1079 |
1.0081 |
2.4799 |
1.6873 |
| 3.4716 |
2.4240 |
| H7 |
2.0016 |
2.4554 |
3.1893 |
1.0079 |
3.9784 |
3.4716 |
| 1.6873 |
| H8 |
2.0430 |
3.1079 |
2.4799 |
1.0081 |
3.4716 |
2.4240 |
1.6873 |
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Maximum atom distance is 3.9784Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.467 |
|
O2 |
C1 |
N4 |
123.467 |
|
N3 |
C1 |
N4 |
113.066 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.315 |
|
C1 |
N3 |
H6 |
116.062 |
|
C1 |
N4 |
H7 |
112.315 |
|
C1 |
N4 |
H8 |
116.062 |
|
H5 |
N3 |
H6 |
113.635 |
|
H7 |
N4 |
H8 |
113.635 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.