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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
MP2=FULL/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 |
0.1485 |
|
0.0000 |
0.1485 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3600 |
|
0.0000 |
1.3600 |
0.0000 |
| N3 |
0.0000 |
1.1493 |
-0.6130 |
|
1.1484 |
-0.6130 |
-0.0465 |
| N4 |
0.0000 |
-1.1493 |
-0.6130 |
|
-1.1484 |
-0.6130 |
0.0465 |
| H5 |
0.2108 |
1.9725 |
-0.0798 |
|
1.9794 |
-0.0798 |
0.1308 |
| H6 |
0.4375 |
1.1088 |
-1.5148 |
|
1.1256 |
-1.5148 |
0.3923 |
| H7 |
-0.2108 |
-1.9725 |
-0.0798 |
|
-1.9794 |
-0.0798 |
-0.1308 |
| H8 |
-0.4375 |
-1.1088 |
-1.5148 |
|
-1.1256 |
-1.5148 |
-0.3923 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2115 |
1.3788 |
1.3788 |
1.9968 |
2.0464 |
1.9968 |
2.0464 |
| O2 |
1.2115 |
| 2.2834 |
2.2834 |
2.4512 |
3.1122 |
2.4512 |
3.1122 |
| N3 |
1.3788 |
2.2834 |
| 2.2987 |
1.0031 |
1.0031 |
3.1740 |
2.4706 |
| N4 |
1.3788 |
2.2834 |
2.2987 |
| 3.1740 |
2.4706 |
1.0031 |
1.0031 |
| H5 |
1.9968 |
2.4512 |
1.0031 |
3.1740 |
| 1.6901 |
3.9674 |
3.4603 |
| H6 |
2.0464 |
3.1122 |
1.0031 |
2.4706 |
1.6901 |
| 3.4603 |
2.3840 |
| H7 |
1.9968 |
2.4512 |
3.1740 |
1.0031 |
3.9674 |
3.4603 |
| 1.6901 |
| H8 |
2.0464 |
3.1122 |
2.4706 |
1.0031 |
3.4603 |
2.3840 |
1.6901 |
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Maximum atom distance is 3.9674Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.529 |
|
O2 |
C1 |
N4 |
123.529 |
|
N3 |
C1 |
N4 |
112.942 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.980 |
|
C1 |
N3 |
H6 |
117.572 |
|
C1 |
N4 |
H7 |
112.980 |
|
C1 |
N4 |
H8 |
117.572 |
|
H5 |
N3 |
H6 |
114.797 |
|
H7 |
N4 |
H8 |
114.797 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.