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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
MP4/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 |
0.1488 |
|
0.1487 |
0.0068 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3703 |
|
1.3689 |
0.0625 |
0.0000 |
| N3 |
0.0000 |
1.1634 |
-0.6227 |
|
-0.6221 |
-0.0284 |
1.1634 |
| N4 |
0.0000 |
-1.1634 |
-0.6227 |
|
-0.6221 |
-0.0284 |
-1.1634 |
| H5 |
0.2415 |
1.9777 |
-0.0758 |
|
-0.0867 |
0.2378 |
1.9777 |
| H6 |
0.5110 |
1.1055 |
-1.4929 |
|
-1.5146 |
0.4424 |
1.1055 |
| H7 |
-0.2415 |
-1.9777 |
-0.0758 |
|
-0.0647 |
-0.2447 |
-1.9777 |
| H8 |
-0.5110 |
-1.1055 |
-1.4929 |
|
-1.4681 |
-0.5785 |
-1.1055 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2215 |
1.3960 |
1.3960 |
2.0050 |
2.0441 |
2.0050 |
2.0441 |
| O2 |
1.2215 |
| 2.3078 |
2.3078 |
2.4619 |
3.1115 |
2.4619 |
3.1115 |
| N3 |
1.3960 |
2.3078 |
| 2.3269 |
1.0102 |
1.0108 |
3.1976 |
2.4832 |
| N4 |
1.3960 |
2.3078 |
2.3269 |
| 3.1976 |
2.4832 |
1.0102 |
1.0108 |
| H5 |
2.0050 |
2.4619 |
1.0102 |
3.1976 |
| 1.6857 |
3.9848 |
3.4757 |
| H6 |
2.0441 |
3.1115 |
1.0108 |
2.4832 |
1.6857 |
| 3.4757 |
2.4357 |
| H7 |
2.0050 |
2.4619 |
3.1976 |
1.0102 |
3.9848 |
3.4757 |
| 1.6857 |
| H8 |
2.0441 |
3.1115 |
2.4832 |
1.0108 |
3.4757 |
2.4357 |
1.6857 |
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Maximum atom distance is 3.9848Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.552 |
|
O2 |
C1 |
N4 |
123.552 |
|
N3 |
C1 |
N4 |
112.896 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
111.868 |
|
C1 |
N3 |
H6 |
115.341 |
|
C1 |
N4 |
H7 |
111.868 |
|
C1 |
N4 |
H8 |
115.341 |
|
H5 |
N3 |
H6 |
113.047 |
|
H7 |
N4 |
H8 |
113.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.