|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CONH2 (Urea)
1A1 C2V
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
B3LYPultrafine/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1382 |
|
0.1382 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3652 |
|
1.3652 |
0.0000 |
0.0000 |
| N3 |
0.0000 |
1.1632 |
-0.5982 |
|
-0.5982 |
0.0000 |
1.1632 |
| N4 |
0.0000 |
-1.1632 |
-0.5982 |
|
-0.5982 |
0.0000 |
-1.1632 |
| H5 |
0.0000 |
2.0286 |
-0.0838 |
|
-0.0838 |
0.0000 |
2.0286 |
| H6 |
0.0000 |
1.1939 |
-1.6042 |
|
-1.6042 |
0.0000 |
1.1939 |
| H7 |
0.0000 |
-2.0286 |
-0.0838 |
|
-0.0838 |
0.0000 |
-2.0286 |
| H8 |
0.0000 |
-1.1939 |
-1.6042 |
|
-1.6042 |
0.0000 |
-1.1939 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2270 |
1.3767 |
1.3767 |
2.0407 |
2.1122 |
2.0407 |
2.1122 |
| O2 |
1.2270 |
| 2.2821 |
2.2821 |
2.4929 |
3.2004 |
2.4929 |
3.2004 |
| N3 |
1.3767 |
2.2821 |
| 2.3265 |
1.0067 |
1.0065 |
3.2330 |
2.5629 |
| N4 |
1.3767 |
2.2821 |
2.3265 |
| 3.2330 |
2.5629 |
1.0067 |
1.0065 |
| H5 |
2.0407 |
2.4929 |
1.0067 |
3.2330 |
| 1.7345 |
4.0572 |
3.5632 |
| H6 |
2.1122 |
3.2004 |
1.0065 |
2.5629 |
1.7345 |
| 3.5632 |
2.3878 |
| H7 |
2.0407 |
2.4929 |
3.2330 |
1.0067 |
4.0572 |
3.5632 |
| 1.7345 |
| H8 |
2.1122 |
3.2004 |
2.5629 |
1.0065 |
3.5632 |
2.3878 |
1.7345 |
|
Maximum atom distance is 4.0572Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
122.334 |
|
O2 |
C1 |
N4 |
122.334 |
|
N3 |
C1 |
N4 |
115.331 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
116.938 |
|
C1 |
N3 |
H6 |
124.081 |
|
C1 |
N4 |
H7 |
116.938 |
|
C1 |
N4 |
H8 |
124.081 |
|
H5 |
N3 |
H6 |
118.981 |
|
H7 |
N4 |
H8 |
118.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.