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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
PBEPBEultrafine/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 |
0.1442 |
|
0.1440 |
0.0066 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3688 |
|
1.3673 |
0.0628 |
0.0000 |
| N3 |
0.0000 |
1.1662 |
-0.6166 |
|
-0.6159 |
-0.0283 |
1.1662 |
| N4 |
0.0000 |
-1.1662 |
-0.6166 |
|
-0.6159 |
-0.0283 |
-1.1662 |
| H5 |
0.2321 |
1.9873 |
-0.0676 |
|
-0.0782 |
0.2287 |
1.9873 |
| H6 |
0.4543 |
1.1330 |
-1.5241 |
|
-1.5433 |
0.3838 |
1.1330 |
| H7 |
-0.2321 |
-1.9873 |
-0.0676 |
|
-0.0569 |
-0.2349 |
-1.9873 |
| H8 |
-0.4543 |
-1.1330 |
-1.5241 |
|
-1.5016 |
-0.5237 |
-1.1330 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2246 |
1.3924 |
1.3924 |
2.0120 |
2.0671 |
2.0120 |
2.0671 |
| O2 |
1.2246 |
| 2.3025 |
2.3025 |
2.4631 |
3.1398 |
2.4631 |
3.1398 |
| N3 |
1.3924 |
2.3025 |
| 2.3324 |
1.0146 |
1.0154 |
3.2094 |
2.5132 |
| N4 |
1.3924 |
2.3025 |
2.3324 |
| 3.2094 |
2.5132 |
1.0146 |
1.0154 |
| H5 |
2.0120 |
2.4631 |
1.0146 |
3.2094 |
| 1.7031 |
4.0017 |
3.5112 |
| H6 |
2.0671 |
3.1398 |
1.0154 |
2.5132 |
1.7031 |
| 3.5112 |
2.4413 |
| H7 |
2.0120 |
2.4631 |
3.2094 |
1.0146 |
4.0017 |
3.5112 |
| 1.7031 |
| H8 |
2.0671 |
3.1398 |
2.5132 |
1.0154 |
3.5112 |
2.4413 |
1.7031 |
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Maximum atom distance is 4.0017Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.116 |
|
O2 |
C1 |
N4 |
123.116 |
|
N3 |
C1 |
N4 |
113.768 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.475 |
|
C1 |
N3 |
H6 |
117.442 |
|
C1 |
N4 |
H7 |
112.475 |
|
C1 |
N4 |
H8 |
117.442 |
|
H5 |
N3 |
H6 |
114.062 |
|
H7 |
N4 |
H8 |
114.062 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.