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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
B3PW91/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 |
|
0.1424 |
-0.0114 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3562 |
|
1.3519 |
-0.1081 |
0.0000 |
| N3 |
-0.1236 |
1.1512 |
-0.6093 |
|
-0.6172 |
-0.0746 |
1.1512 |
| N4 |
0.1236 |
-1.1512 |
-0.6093 |
|
-0.5975 |
0.1718 |
-1.1512 |
| H5 |
0.0000 |
1.9909 |
-0.0693 |
|
-0.0690 |
0.0055 |
1.9909 |
| H6 |
0.3059 |
1.1688 |
-1.5191 |
|
-1.4899 |
0.4261 |
1.1688 |
| H7 |
0.0000 |
-1.9909 |
-0.0693 |
|
-0.0690 |
0.0055 |
-1.9909 |
| H8 |
-0.3059 |
-1.1688 |
-1.5191 |
|
-1.5387 |
-0.1838 |
-1.1688 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2133 |
1.3807 |
1.3807 |
2.0022 |
2.0547 |
2.0022 |
2.0547 |
| O2 |
1.2133 |
| 2.2812 |
2.2812 |
2.4486 |
3.1188 |
2.4486 |
3.1188 |
| N3 |
1.3807 |
2.2812 |
| 2.3156 |
1.0060 |
1.0063 |
3.1906 |
2.4987 |
| N4 |
1.3807 |
2.2812 |
2.3156 |
| 3.1906 |
2.4987 |
1.0060 |
1.0063 |
| H5 |
2.0022 |
2.4486 |
1.0060 |
3.1906 |
| 1.6946 |
3.9819 |
3.4899 |
| H6 |
2.0547 |
3.1188 |
1.0063 |
2.4987 |
1.6946 |
| 3.4899 |
2.4164 |
| H7 |
2.0022 |
2.4486 |
3.1906 |
1.0060 |
3.9819 |
3.4899 |
| 1.6946 |
| H8 |
2.0547 |
3.1188 |
2.4987 |
1.0063 |
3.4899 |
2.4164 |
1.6946 |
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Maximum atom distance is 3.9819Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.009 |
|
O2 |
C1 |
N4 |
123.009 |
|
N3 |
C1 |
N4 |
113.982 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
113.113 |
|
C1 |
N3 |
H6 |
117.966 |
|
C1 |
N4 |
H7 |
113.113 |
|
C1 |
N4 |
H8 |
117.966 |
|
H5 |
N3 |
H6 |
114.726 |
|
H7 |
N4 |
H8 |
114.726 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.