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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)
1A1 C2V
1910171554
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) INChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N
B2PLYP/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1468 |
|
0.0000 |
0.1468 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3901 |
|
0.0000 |
1.3901 |
0.0000 |
| N3 |
0.0000 |
1.1597 |
-0.6104 |
|
1.1597 |
-0.6104 |
0.0000 |
| N4 |
0.0000 |
-1.1597 |
-0.6104 |
|
-1.1597 |
-0.6104 |
0.0000 |
| H5 |
0.0000 |
2.0348 |
-0.1091 |
|
2.0348 |
-0.1091 |
0.0000 |
| H6 |
0.0000 |
1.1731 |
-1.6188 |
|
1.1731 |
-1.6188 |
0.0000 |
| H7 |
0.0000 |
-2.0348 |
-0.1091 |
|
-2.0348 |
-0.1091 |
0.0000 |
| H8 |
0.0000 |
-1.1731 |
-1.6188 |
|
-1.1731 |
-1.6188 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2433 |
1.3850 |
1.3850 |
2.0508 |
2.1198 |
2.0508 |
2.1198 |
| O2 |
1.2433 |
| 2.3123 |
2.3123 |
2.5274 |
3.2295 |
2.5274 |
3.2295 |
| N3 |
1.3850 |
2.3123 |
| 2.3193 |
1.0086 |
1.0085 |
3.2335 |
2.5414 |
| N4 |
1.3850 |
2.3123 |
2.3193 |
| 3.2335 |
2.5414 |
1.0086 |
1.0085 |
| H5 |
2.0508 |
2.5274 |
1.0086 |
3.2335 |
| 1.7383 |
4.0696 |
3.5454 |
| H6 |
2.1198 |
3.2295 |
1.0085 |
2.5414 |
1.7383 |
| 3.5454 |
2.3463 |
| H7 |
2.0508 |
2.5274 |
3.2335 |
1.0086 |
4.0696 |
3.5454 |
| 1.7383 |
| H8 |
2.1198 |
3.2295 |
2.5414 |
1.0085 |
3.5454 |
2.3463 |
1.7383 |
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Maximum atom distance is 4.0696Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.142 |
|
O2 |
C1 |
N4 |
123.142 |
|
N3 |
C1 |
N4 |
113.716 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
117.051 |
|
C1 |
N3 |
H6 |
123.908 |
|
C1 |
N4 |
H7 |
117.051 |
|
C1 |
N4 |
H8 |
123.908 |
|
H5 |
N3 |
H6 |
119.041 |
|
H7 |
N4 |
H8 |
119.041 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.