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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
PBEPBE/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 |
0.1441 |
|
0.1439 |
0.0066 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3687 |
|
1.3673 |
0.0628 |
0.0000 |
| N3 |
0.0000 |
1.1663 |
-0.6164 |
|
-0.6158 |
-0.0283 |
1.1663 |
| N4 |
0.0000 |
-1.1663 |
-0.6164 |
|
-0.6158 |
-0.0283 |
-1.1663 |
| H5 |
0.2330 |
1.9872 |
-0.0676 |
|
-0.0782 |
0.2296 |
1.9872 |
| H6 |
0.4528 |
1.1334 |
-1.5247 |
|
-1.5438 |
0.3824 |
1.1334 |
| H7 |
-0.2330 |
-1.9872 |
-0.0676 |
|
-0.0568 |
-0.2358 |
-1.9872 |
| H8 |
-0.4528 |
-1.1334 |
-1.5247 |
|
-1.5023 |
-0.5223 |
-1.1334 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2246 |
1.3923 |
1.3923 |
2.0119 |
2.0674 |
2.0119 |
2.0674 |
| O2 |
1.2246 |
| 2.3024 |
2.3024 |
2.4629 |
3.1402 |
2.4629 |
3.1402 |
| N3 |
1.3923 |
2.3024 |
| 2.3326 |
1.0146 |
1.0154 |
3.2093 |
2.5136 |
| N4 |
1.3923 |
2.3024 |
2.3326 |
| 3.2093 |
2.5136 |
1.0146 |
1.0154 |
| H5 |
2.0119 |
2.4629 |
1.0146 |
3.2093 |
| 1.7031 |
4.0015 |
3.5116 |
| H6 |
2.0674 |
3.1402 |
1.0154 |
2.5136 |
1.7031 |
| 3.5116 |
2.4409 |
| H7 |
2.0119 |
2.4629 |
3.2093 |
1.0146 |
4.0015 |
3.5116 |
| 1.7031 |
| H8 |
2.0674 |
3.1402 |
2.5136 |
1.0154 |
3.5116 |
2.4409 |
1.7031 |
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Maximum atom distance is 4.0015Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.108 |
|
O2 |
C1 |
N4 |
123.108 |
|
N3 |
C1 |
N4 |
113.785 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
112.472 |
|
C1 |
N3 |
H6 |
117.477 |
|
C1 |
N4 |
H7 |
112.472 |
|
C1 |
N4 |
H8 |
117.477 |
|
H5 |
N3 |
H6 |
114.063 |
|
H7 |
N4 |
H8 |
114.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.