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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
QCISD/3-21G*
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.1520 |
|
0.1516 |
-0.0104 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3966 |
|
1.3934 |
-0.0955 |
0.0000 |
| N3 |
0.0000 |
1.1631 |
-0.6246 |
|
-0.6232 |
0.0427 |
1.1631 |
| N4 |
0.0000 |
-1.1631 |
-0.6246 |
|
-0.6232 |
0.0427 |
-1.1631 |
| H5 |
0.0689 |
2.0325 |
-0.1084 |
|
-0.1035 |
0.0762 |
2.0325 |
| H6 |
0.3862 |
1.1491 |
-1.5617 |
|
-1.5316 |
0.4921 |
1.1491 |
| H7 |
-0.0689 |
-2.0325 |
-0.1084 |
|
-0.1129 |
-0.0613 |
-2.0325 |
| H8 |
-0.3862 |
-1.1491 |
-1.5617 |
|
-1.5844 |
-0.2785 |
-1.1491 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2447 |
1.3985 |
1.3985 |
2.0503 |
2.0991 |
2.0503 |
2.0991 |
| O2 |
1.2447 |
| 2.3320 |
2.3320 |
2.5300 |
3.1971 |
2.5300 |
3.1971 |
| N3 |
1.3985 |
2.3320 |
| 2.3262 |
1.0134 |
1.0136 |
3.2378 |
2.5246 |
| N4 |
1.3985 |
2.3320 |
2.3262 |
| 3.2378 |
2.5246 |
1.0134 |
1.0136 |
| H5 |
2.0503 |
2.5300 |
1.0134 |
3.2378 |
| 1.7300 |
4.0674 |
3.5273 |
| H6 |
2.0991 |
3.1971 |
1.0136 |
2.5246 |
1.7300 |
| 3.5273 |
2.4246 |
| H7 |
2.0503 |
2.5300 |
3.2378 |
1.0134 |
4.0674 |
3.5273 |
| 1.7300 |
| H8 |
2.0991 |
3.1971 |
2.5246 |
1.0136 |
3.5273 |
2.4246 |
1.7300 |
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Maximum atom distance is 4.0674Å
between atoms H5 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
N3 |
123.731 |
|
O2 |
C1 |
N4 |
123.731 |
|
N3 |
C1 |
N4 |
112.539 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.508 |
|
C1 |
N3 |
H6 |
120.126 |
|
C1 |
N4 |
H7 |
115.508 |
|
C1 |
N4 |
H8 |
120.126 |
|
H5 |
N3 |
H6 |
117.179 |
|
H7 |
N4 |
H8 |
117.179 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.