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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
QCISD/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1463 |
|
0.0000 |
0.1463 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3585 |
|
0.0000 |
1.3585 |
0.0000 |
| N3 |
0.0000 |
1.1580 |
-0.6115 |
|
1.1570 |
-0.6115 |
-0.0473 |
| N4 |
0.0000 |
-1.1580 |
-0.6115 |
|
-1.1570 |
-0.6115 |
0.0473 |
| H5 |
0.2081 |
1.9831 |
-0.0760 |
|
1.9899 |
-0.0760 |
0.1269 |
| H6 |
0.4377 |
1.1229 |
-1.5158 |
|
1.1398 |
-1.5158 |
0.3915 |
| H7 |
-0.2081 |
-1.9831 |
-0.0760 |
|
-1.9899 |
-0.0760 |
-0.1269 |
| H8 |
-0.4377 |
-1.1229 |
-1.5158 |
|
-1.1398 |
-1.5158 |
-0.3915 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2122 |
1.3839 |
1.3839 |
2.0063 |
2.0530 |
2.0063 |
2.0530 |
| O2 |
1.2122 |
| 2.2851 |
2.2851 |
2.4563 |
3.1167 |
2.4563 |
3.1167 |
| N3 |
1.3839 |
2.2851 |
| 2.3160 |
1.0054 |
1.0053 |
3.1932 |
2.4923 |
| N4 |
1.3839 |
2.2851 |
2.3160 |
| 3.1932 |
2.4923 |
1.0054 |
1.0053 |
| H5 |
2.0063 |
2.4563 |
1.0054 |
3.1932 |
| 1.6928 |
3.9879 |
3.4838 |
| H6 |
2.0530 |
3.1167 |
1.0053 |
2.4923 |
1.6928 |
| 3.4838 |
2.4103 |
| H7 |
2.0063 |
2.4563 |
3.1932 |
1.0054 |
3.9879 |
3.4838 |
| 1.6928 |
| H8 |
2.0530 |
3.1167 |
2.4923 |
1.0053 |
3.4838 |
2.4103 |
1.6928 |
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Maximum atom distance is 3.9879Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.201 |
|
O2 |
C1 |
N4 |
123.201 |
|
N3 |
C1 |
N4 |
113.599 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.266 |
|
C1 |
N3 |
H6 |
117.602 |
|
C1 |
N4 |
H7 |
113.266 |
|
C1 |
N4 |
H8 |
117.602 |
|
H5 |
N3 |
H6 |
114.690 |
|
H7 |
N4 |
H8 |
114.690 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.