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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 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
G3B3
This model chemistry uses a geometry from
B3LYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.6297 |
-0.2155 |
-0.0034 |
|
2.6348 |
-0.1393 |
-0.0107 |
| H2 |
-2.7095 |
-1.0405 |
0.7146 |
|
2.7409 |
-0.9537 |
0.7160 |
| H3 |
-3.4439 |
0.4862 |
0.2027 |
|
3.4291 |
0.5879 |
0.1849 |
| H4 |
-2.7714 |
-0.6215 |
-1.0107 |
|
2.7849 |
-0.5522 |
-1.0140 |
| C5 |
-1.2786 |
0.4852 |
0.1161 |
|
1.2644 |
0.5232 |
0.1061 |
| H6 |
-1.2512 |
1.3238 |
-0.5943 |
|
1.2103 |
1.3528 |
-0.6133 |
| H7 |
-1.1621 |
0.9151 |
1.1222 |
|
1.1388 |
0.9606 |
1.1079 |
| N8 |
-0.1951 |
-0.4449 |
-0.1902 |
|
0.2073 |
-0.4411 |
-0.1860 |
| H9 |
-0.3897 |
-1.4270 |
-0.0415 |
|
0.4308 |
-1.4155 |
-0.0273 |
| N10 |
1.4784 |
1.1752 |
0.0430 |
|
-1.5117 |
1.1323 |
0.0355 |
| H11 |
2.4718 |
1.3314 |
-0.0669 |
|
-2.5095 |
1.2585 |
-0.0725 |
| H12 |
0.8984 |
1.8359 |
-0.4582 |
|
-0.9528 |
1.8040 |
-0.4750 |
| C13 |
1.1510 |
-0.1749 |
-0.0234 |
|
-1.1455 |
-0.2084 |
-0.0173 |
| O14 |
1.9898 |
-1.0606 |
0.0784 |
|
-1.9580 |
-1.1168 |
0.0972 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
| C1 |
|
1.0966 |
1.0945 |
1.0953 |
1.5266 |
2.1491 |
2.1677 |
2.4525 |
2.5469 |
4.3373 |
5.3312 |
4.1064 |
3.7809 |
4.6969 |
| H2 |
1.0966 |
| 1.7699 |
1.7765 |
2.1756 |
3.0708 |
2.5269 |
2.7378 |
2.4703 |
4.7852 |
5.7517 |
4.7610 |
4.0246 |
4.7422 |
| H3 |
1.0945 |
1.7699 |
| 1.7754 |
2.1671 |
2.4789 |
2.4972 |
3.4024 |
3.6123 |
4.9729 |
5.9819 |
4.5951 |
4.6477 |
5.6510 |
| H4 |
1.0953 |
1.7765 |
1.7754 |
| 2.1733 |
2.5038 |
3.0823 |
2.7096 |
2.6946 |
4.7328 |
5.6742 |
4.4511 |
4.0694 |
4.9040 |
| C5 |
1.5266 |
2.1756 |
2.1671 |
2.1733 |
|
1.0994 |
1.1003 |
1.4604 |
2.1146 |
2.8429 |
3.8490 |
2.6256 |
2.5215 |
3.6157 |
| H6 |
2.1491 |
3.0708 |
2.4789 |
2.5038 |
1.0994 |
| 1.7667 |
2.0992 |
2.9350 |
2.8069 |
3.7601 |
2.2140 |
2.8883 |
4.0794 |
| H7 |
2.1677 |
2.5269 |
2.4972 |
3.0823 |
1.1003 |
1.7667 |
| 2.1229 |
2.7269 |
2.8643 |
3.8460 |
2.7552 |
2.8019 |
3.8636 |
| N8 |
2.4525 |
2.7378 |
3.4024 |
2.7096 |
1.4604 |
2.0992 |
2.1229 |
|
1.0122 |
2.3408 |
3.2066 |
2.5436 |
1.3830 |
2.2859 |
| H9 |
2.5469 |
2.4703 |
3.6123 |
2.6946 |
2.1146 |
2.9350 |
2.7269 |
1.0122 |
| 3.2044 |
3.9746 |
3.5327 |
1.9854 |
2.4106 |
| N10 |
4.3373 |
4.7852 |
4.9729 |
4.7328 |
2.8429 |
2.8069 |
2.8643 |
2.3408 |
3.2044 |
|
1.0116 |
1.0120 |
1.3908 |
2.2938 |
| H11 |
5.3312 |
5.7517 |
5.9819 |
5.6742 |
3.8490 |
3.7601 |
3.8460 |
3.2066 |
3.9746 |
1.0116 |
| 1.6979 |
2.0038 |
2.4444 |
| H12 |
4.1064 |
4.7610 |
4.5951 |
4.4511 |
2.6256 |
2.2140 |
2.7552 |
2.5436 |
3.5327 |
1.0120 |
1.6979 |
| 2.0727 |
3.1415 |
| C13 |
3.7809 |
4.0246 |
4.6477 |
4.0694 |
2.5215 |
2.8883 |
2.8019 |
1.3830 |
1.9854 |
1.3908 |
2.0038 |
2.0727 |
|
1.2241 |
| O14 |
4.6969 |
4.7422 |
5.6510 |
4.9040 |
3.6157 |
4.0794 |
3.8636 |
2.2859 |
2.4106 |
2.2938 |
2.4444 |
3.1415 |
1.2241 |
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Maximum atom distance is 5.9819Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
N8 |
110.360 |
|
C5 |
N8 |
C13 |
124.926 |
|
N8 |
C13 |
N10 |
115.111 |
|
N8 |
C13 |
O14 |
122.396 |
|
N10 |
C13 |
O14 |
122.484 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
108.758 |
|
C1 |
C5 |
H7 |
110.160 |
|
H2 |
C1 |
H3 |
107.753 |
|
H2 |
C1 |
H4 |
108.286 |
|
H2 |
C1 |
C5 |
111.004 |
|
H3 |
C1 |
H4 |
108.340 |
|
H3 |
C1 |
C5 |
110.452 |
|
H4 |
C1 |
C5 |
110.897 |
|
C5 |
N8 |
H9 |
116.388 |
|
H6 |
C5 |
H7 |
106.871 |
|
H6 |
C5 |
N8 |
109.374 |
|
H7 |
C5 |
N8 |
111.222 |
|
H9 |
N8 |
C13 |
111.030 |
|
H11 |
N10 |
H12 |
114.086 |
|
H11 |
N10 |
C13 |
112.078 |
|
H12 |
N10 |
C13 |
118.376 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.