|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CONHC2H5 (Urea, ethyl-)
1A C1
1910171554
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6) INChIKey=RYECOJGRJDOGPP-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.6225 |
-0.2241 |
0.0248 |
|
2.6279 |
-0.1477 |
0.0178 |
H2 |
-2.6817 |
-0.9816 |
0.8136 |
|
2.7117 |
-0.8945 |
0.8146 |
H3 |
-3.4398 |
0.4851 |
0.1782 |
|
3.4249 |
0.5866 |
0.1605 |
H4 |
-2.7746 |
-0.7195 |
-0.9391 |
|
2.7912 |
-0.6491 |
-0.9412 |
C5 |
-1.2771 |
0.4952 |
0.0610 |
|
1.2624 |
0.5326 |
0.0510 |
H6 |
-1.2704 |
1.2722 |
-0.7175 |
|
1.2306 |
1.3005 |
-0.7358 |
H7 |
-1.1523 |
1.0094 |
1.0246 |
|
1.1259 |
1.0535 |
1.0094 |
N8 |
-0.1917 |
-0.4451 |
-0.1716 |
|
0.2040 |
-0.4412 |
-0.1675 |
H9 |
-0.3974 |
-1.4258 |
-0.0604 |
|
0.4384 |
-1.4143 |
-0.0463 |
N10 |
1.4720 |
1.1712 |
0.0617 |
|
-1.5052 |
1.1286 |
0.0543 |
H11 |
2.4598 |
1.3365 |
-0.0560 |
|
-2.4977 |
1.2640 |
-0.0617 |
H12 |
0.8783 |
1.8384 |
-0.4062 |
|
-0.9326 |
1.8076 |
-0.4230 |
C13 |
1.1510 |
-0.1776 |
-0.0183 |
|
-1.1454 |
-0.2111 |
-0.0122 |
O14 |
1.9885 |
-1.0573 |
0.0659 |
|
-1.9567 |
-1.1137 |
0.0845 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.0952 |
1.0930 |
1.0944 |
1.5260 |
2.1489 |
2.1638 |
2.4487 |
2.5303 |
4.3258 |
5.3171 |
4.0859 |
3.7739 |
4.6858 |
H2 |
1.0952 |
| 1.7691 |
1.7746 |
2.1726 |
3.0685 |
2.5194 |
2.7310 |
2.4858 |
4.7385 |
5.7066 |
4.7025 |
4.0035 |
4.7303 |
H3 |
1.0930 |
1.7691 |
| 1.7726 |
2.1659 |
2.4755 |
2.4947 |
3.3968 |
3.6007 |
4.9609 |
5.9653 |
4.5627 |
4.6425 |
5.6443 |
H4 |
1.0944 |
1.7746 |
1.7726 |
| 2.1721 |
2.5057 |
3.0784 |
2.7084 |
2.6309 |
4.7550 |
5.6926 |
4.4911 |
4.0683 |
4.8796 |
C5 |
1.5260 |
2.1726 |
2.1659 |
2.1721 |
|
1.0999 |
1.0993 |
1.4548 |
2.1164 |
2.8310 |
3.8322 |
2.5823 |
2.5208 |
3.6158 |
H6 |
2.1489 |
3.0685 |
2.4755 |
2.5057 |
1.0999 |
| 1.7657 |
2.1002 |
2.9109 |
2.8528 |
3.7889 |
2.2437 |
2.9075 |
4.0817 |
H7 |
2.1638 |
2.5194 |
2.4947 |
3.0784 |
1.0993 |
1.7657 |
| 2.1140 |
2.7708 |
2.8001 |
3.7844 |
2.6187 |
2.7931 |
3.8800 |
N8 |
2.4487 |
2.7310 |
3.3968 |
2.7084 |
1.4548 |
2.1002 |
2.1140 |
|
1.0082 |
2.3313 |
3.1966 |
2.5326 |
1.3776 |
2.2769 |
H9 |
2.5303 |
2.4858 |
3.6007 |
2.6309 |
2.1164 |
2.9109 |
2.7708 |
1.0082 |
| 3.2022 |
3.9742 |
3.5217 |
1.9893 |
2.4175 |
N10 |
4.3258 |
4.7385 |
4.9609 |
4.7550 |
2.8310 |
2.8528 |
2.8001 |
2.3313 |
3.2022 |
|
1.0084 |
1.0083 |
1.3888 |
2.2875 |
H11 |
5.3171 |
5.7066 |
5.9653 |
5.6926 |
3.8322 |
3.7889 |
3.7844 |
3.1966 |
3.9742 |
1.0084 |
| 1.6958 |
2.0018 |
2.4428 |
H12 |
4.0859 |
4.7025 |
4.5627 |
4.4911 |
2.5823 |
2.2437 |
2.6187 |
2.5326 |
3.5217 |
1.0083 |
1.6958 |
| 2.0710 |
3.1369 |
C13 |
3.7739 |
4.0035 |
4.6425 |
4.0683 |
2.5208 |
2.9075 |
2.7931 |
1.3776 |
1.9893 |
1.3888 |
2.0018 |
2.0710 |
|
1.2175 |
O14 |
4.6858 |
4.7303 |
5.6443 |
4.8796 |
3.6158 |
4.0817 |
3.8800 |
2.2769 |
2.4175 |
2.2875 |
2.4428 |
3.1369 |
1.2175 |
|
Maximum atom distance is 5.9653Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.442 |
|
C5 |
N8 |
C13 |
125.550 |
N8 |
C13 |
N10 |
114.698 |
|
N8 |
C13 |
O14 |
122.561 |
N10 |
C13 |
O14 |
122.727 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
108.655 |
|
C1 |
C5 |
H7 |
109.940 |
H2 |
C1 |
H3 |
107.829 |
|
H2 |
C1 |
H4 |
108.309 |
H2 |
C1 |
C5 |
110.871 |
|
H3 |
C1 |
H4 |
108.341 |
H3 |
C1 |
C5 |
110.574 |
|
H4 |
C1 |
C5 |
110.813 |
C5 |
N8 |
H9 |
116.868 |
|
H6 |
C5 |
H7 |
106.919 |
H6 |
C5 |
N8 |
109.663 |
|
H7 |
C5 |
N8 |
111.127 |
H9 |
N8 |
C13 |
111.658 |
|
H11 |
N10 |
H12 |
115.055 |
H11 |
N10 |
C13 |
112.930 |
|
H12 |
N10 |
C13 |
119.669 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.