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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
MP3=FULL/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 |
0.1470 |
|
0.1469 |
0.0055 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3626 |
|
1.3616 |
0.0508 |
0.0000 |
| N3 |
0.0000 |
1.1577 |
-0.6147 |
|
-0.6143 |
-0.0229 |
1.1577 |
| N4 |
0.0000 |
-1.1577 |
-0.6147 |
|
-0.6143 |
-0.0229 |
-1.1577 |
| H5 |
0.2063 |
1.9850 |
-0.0727 |
|
-0.0803 |
0.2034 |
1.9850 |
| H6 |
0.4561 |
1.1255 |
-1.5160 |
|
-1.5320 |
0.3992 |
1.1255 |
| H7 |
-0.2063 |
-1.9850 |
-0.0727 |
|
-0.0649 |
-0.2089 |
-1.9850 |
| H8 |
-0.4561 |
-1.1255 |
-1.5160 |
|
-1.4979 |
-0.5124 |
-1.1255 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2156 |
1.3858 |
1.3858 |
2.0077 |
2.0592 |
2.0077 |
2.0592 |
| O2 |
1.2156 |
| 2.2913 |
2.2913 |
2.4582 |
3.1243 |
2.4582 |
3.1243 |
| N3 |
1.3858 |
2.2913 |
| 2.3154 |
1.0103 |
1.0107 |
3.1957 |
2.4966 |
| N4 |
1.3858 |
2.2913 |
2.3154 |
| 3.1957 |
2.4966 |
1.0103 |
1.0107 |
| H5 |
2.0077 |
2.4582 |
1.0103 |
3.1957 |
| 1.6983 |
3.9913 |
3.4924 |
| H6 |
2.0592 |
3.1243 |
1.0107 |
2.4966 |
1.6983 |
| 3.4924 |
2.4288 |
| H7 |
2.0077 |
2.4582 |
3.1957 |
1.0103 |
3.9913 |
3.4924 |
| 1.6983 |
| H8 |
2.0592 |
3.1243 |
2.4966 |
1.0107 |
3.4924 |
2.4288 |
1.6983 |
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Maximum atom distance is 3.9913Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.344 |
|
O2 |
C1 |
N4 |
123.344 |
|
N3 |
C1 |
N4 |
113.313 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.904 |
|
C1 |
N3 |
H6 |
117.617 |
|
C1 |
N4 |
H7 |
112.904 |
|
C1 |
N4 |
H8 |
117.617 |
|
H5 |
N3 |
H6 |
114.353 |
|
H7 |
N4 |
H8 |
114.353 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.