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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
B1B95/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 |
0.1429 |
|
0.1428 |
0.0063 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3522 |
|
1.3509 |
0.0593 |
0.0000 |
| N3 |
0.0000 |
1.1538 |
-0.6074 |
|
-0.6068 |
-0.0266 |
1.1538 |
| N4 |
0.0000 |
-1.1538 |
-0.6074 |
|
-0.6068 |
-0.0266 |
-1.1538 |
| H5 |
0.2101 |
1.9746 |
-0.0700 |
|
-0.0792 |
0.2068 |
1.9746 |
| H6 |
0.4253 |
1.1245 |
-1.5157 |
|
-1.5329 |
0.3584 |
1.1245 |
| H7 |
-0.2101 |
-1.9746 |
-0.0700 |
|
-0.0608 |
-0.2130 |
-1.9746 |
| H8 |
-0.4253 |
-1.1245 |
-1.5157 |
|
-1.4956 |
-0.4914 |
-1.1245 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2093 |
1.3763 |
1.3763 |
1.9972 |
2.0485 |
1.9972 |
2.0485 |
| O2 |
1.2093 |
| 2.2740 |
2.2740 |
2.4425 |
3.1097 |
2.4425 |
3.1097 |
| N3 |
1.3763 |
2.2740 |
| 2.3076 |
1.0033 |
1.0034 |
3.1812 |
2.4892 |
| N4 |
1.3763 |
2.2740 |
2.3076 |
| 3.1812 |
2.4892 |
1.0033 |
1.0034 |
| H5 |
1.9972 |
2.4425 |
1.0033 |
3.1812 |
| 1.6909 |
3.9715 |
3.4782 |
| H6 |
2.0485 |
3.1097 |
1.0034 |
2.4892 |
1.6909 |
| 3.4782 |
2.4044 |
| H7 |
1.9972 |
2.4425 |
3.1812 |
1.0033 |
3.9715 |
3.4782 |
| 1.6909 |
| H8 |
2.0485 |
3.1097 |
2.4892 |
1.0034 |
3.4782 |
2.4044 |
1.6909 |
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Maximum atom distance is 3.9715Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.035 |
|
O2 |
C1 |
N4 |
123.035 |
|
N3 |
C1 |
N4 |
113.930 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.198 |
|
C1 |
N3 |
H6 |
117.969 |
|
C1 |
N4 |
H7 |
113.198 |
|
C1 |
N4 |
H8 |
117.969 |
|
H5 |
N3 |
H6 |
114.831 |
|
H7 |
N4 |
H8 |
114.831 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.