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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
MP3=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 |
0.1458 |
|
0.0000 |
0.1458 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3484 |
|
0.0000 |
1.3484 |
0.0000 |
| N3 |
0.0000 |
1.1516 |
-0.6079 |
|
1.1506 |
-0.6079 |
-0.0461 |
| N4 |
0.0000 |
-1.1516 |
-0.6079 |
|
-1.1506 |
-0.6079 |
0.0461 |
| H5 |
0.2247 |
1.9665 |
-0.0728 |
|
1.9739 |
-0.0728 |
0.1459 |
| H6 |
0.4442 |
1.1059 |
-1.5030 |
|
1.1228 |
-1.5030 |
0.3996 |
| H7 |
-0.2247 |
-1.9665 |
-0.0728 |
|
-1.9739 |
-0.0728 |
-0.1459 |
| H8 |
-0.4442 |
-1.1059 |
-1.5030 |
|
-1.1228 |
-1.5030 |
-0.3996 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2026 |
1.3763 |
1.3763 |
1.9913 |
2.0344 |
1.9913 |
2.0344 |
| O2 |
1.2026 |
| 2.2700 |
2.2700 |
2.4366 |
3.0904 |
2.4366 |
3.0904 |
| N3 |
1.3763 |
2.2700 |
| 2.3031 |
1.0005 |
1.0004 |
3.1716 |
2.4687 |
| N4 |
1.3763 |
2.2700 |
2.3031 |
| 3.1716 |
2.4687 |
1.0005 |
1.0004 |
| H5 |
1.9913 |
2.4366 |
1.0005 |
3.1716 |
| 1.6836 |
3.9585 |
3.4543 |
| H6 |
2.0344 |
3.0904 |
1.0004 |
2.4687 |
1.6836 |
| 3.4543 |
2.3835 |
| H7 |
1.9913 |
2.4366 |
3.1716 |
1.0005 |
3.9585 |
3.4543 |
| 1.6836 |
| H8 |
2.0344 |
3.0904 |
2.4687 |
1.0004 |
3.4543 |
2.3835 |
1.6836 |
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Maximum atom distance is 3.9585Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.204 |
|
O2 |
C1 |
N4 |
123.204 |
|
N3 |
C1 |
N4 |
113.593 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.870 |
|
C1 |
N3 |
H6 |
116.861 |
|
C1 |
N4 |
H7 |
112.870 |
|
C1 |
N4 |
H8 |
116.861 |
|
H5 |
N3 |
H6 |
114.588 |
|
H7 |
N4 |
H8 |
114.588 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.