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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
PBEPBE/6-31G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.6334 |
-0.2201 |
0.0052 |
|
2.6256 |
-0.2988 |
0.0117 |
H2 |
-2.7089 |
-1.0318 |
0.7484 |
|
2.6751 |
-1.1108 |
0.7567 |
H3 |
-3.4539 |
0.4876 |
0.1985 |
|
3.4665 |
0.3845 |
0.2054 |
H4 |
-2.7807 |
-0.6550 |
-0.9964 |
|
2.7621 |
-0.7400 |
-0.9887 |
C5 |
-1.2814 |
0.4843 |
0.1005 |
|
1.2951 |
0.4460 |
0.1024 |
H6 |
-1.2600 |
1.3127 |
-0.6356 |
|
1.3001 |
1.2731 |
-0.6354 |
H7 |
-1.1595 |
0.9454 |
1.1015 |
|
1.1848 |
0.9127 |
1.1022 |
N8 |
-0.1961 |
-0.4501 |
-0.1892 |
|
0.1829 |
-0.4562 |
-0.1878 |
H9 |
-0.3888 |
-1.4372 |
-0.0290 |
|
0.3457 |
-1.4483 |
-0.0251 |
N10 |
1.4705 |
1.1848 |
0.0518 |
|
-1.4345 |
1.2284 |
0.0460 |
H11 |
2.4674 |
1.3445 |
-0.0727 |
|
-2.4260 |
1.4175 |
-0.0812 |
H12 |
0.8774 |
1.8451 |
-0.4479 |
|
-0.8208 |
1.8696 |
-0.4537 |
C13 |
1.1551 |
-0.1736 |
-0.0230 |
|
-1.1597 |
-0.1390 |
-0.0253 |
O14 |
2.0055 |
-1.0623 |
0.0749 |
|
-2.0365 |
-1.0016 |
0.0725 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.1031 |
1.1006 |
1.1019 |
1.5275 |
2.1556 |
2.1755 |
2.4559 |
2.5536 |
4.3380 |
5.3360 |
4.0983 |
3.7889 |
4.7153 |
H2 |
1.1031 |
| 1.7794 |
1.7865 |
2.1809 |
3.0841 |
2.5367 |
2.7444 |
2.4802 |
4.7819 |
5.7546 |
4.7507 |
4.0326 |
4.7623 |
H3 |
1.1006 |
1.7794 |
| 1.7851 |
2.1747 |
2.4879 |
2.5079 |
3.4122 |
3.6265 |
4.9757 |
5.9892 |
4.5848 |
4.6614 |
5.6765 |
H4 |
1.1019 |
1.7865 |
1.7851 |
| 2.1793 |
2.5129 |
3.0969 |
2.7155 |
2.6961 |
4.7494 |
5.6916 |
4.4646 |
4.0828 |
4.9215 |
C5 |
1.5275 |
2.1809 |
2.1747 |
2.1793 |
|
1.1084 |
1.1088 |
1.4612 |
2.1227 |
2.8401 |
3.8501 |
2.6101 |
2.5267 |
3.6326 |
H6 |
2.1556 |
3.0841 |
2.4879 |
2.5129 |
1.1084 |
| 1.7783 |
2.1069 |
2.9478 |
2.8186 |
3.7699 |
2.2107 |
2.9012 |
4.0999 |
H7 |
2.1755 |
2.5367 |
2.5079 |
3.0969 |
1.1088 |
1.7783 |
| 2.1311 |
2.7475 |
2.8418 |
3.8331 |
2.7127 |
2.8060 |
3.8861 |
N8 |
2.4559 |
2.7444 |
3.4122 |
2.7155 |
1.4612 |
2.1069 |
2.1311 |
|
1.0185 |
2.3470 |
3.2138 |
2.5470 |
1.3891 |
2.3003 |
H9 |
2.5536 |
2.4802 |
3.6265 |
2.6961 |
2.1227 |
2.9478 |
2.7475 |
1.0185 |
| 3.2154 |
3.9873 |
3.5430 |
1.9951 |
2.4257 |
N10 |
4.3380 |
4.7819 |
4.9757 |
4.7494 |
2.8401 |
2.8186 |
2.8418 |
2.3470 |
3.2154 |
|
1.0173 |
1.0185 |
1.3966 |
2.3100 |
H11 |
5.3360 |
5.7546 |
5.9892 |
5.6916 |
3.8501 |
3.7699 |
3.8331 |
3.2138 |
3.9873 |
1.0173 |
| 1.7087 |
2.0073 |
2.4551 |
H12 |
4.0983 |
4.7507 |
4.5848 |
4.4646 |
2.6101 |
2.2107 |
2.7127 |
2.5470 |
3.5430 |
1.0185 |
1.7087 |
| 2.0815 |
3.1621 |
C13 |
3.7889 |
4.0326 |
4.6614 |
4.0828 |
2.5267 |
2.9012 |
2.8060 |
1.3891 |
1.9951 |
1.3966 |
2.0073 |
2.0815 |
|
1.2339 |
O14 |
4.7153 |
4.7623 |
5.6765 |
4.9215 |
3.6326 |
4.0999 |
3.8861 |
2.3003 |
2.4257 |
2.3100 |
2.4551 |
3.1621 |
1.2339 |
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Maximum atom distance is 5.9892Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.496 |
|
C5 |
N8 |
C13 |
124.850 |
N8 |
C13 |
N10 |
114.818 |
|
N8 |
C13 |
O14 |
122.445 |
N10 |
C13 |
O14 |
122.725 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
108.683 |
|
C1 |
C5 |
H7 |
110.205 |
H2 |
C1 |
H3 |
107.687 |
|
H2 |
C1 |
H4 |
108.236 |
H2 |
C1 |
C5 |
110.970 |
|
H3 |
C1 |
H4 |
108.287 |
H3 |
C1 |
C5 |
110.628 |
|
H4 |
C1 |
C5 |
110.916 |
C5 |
N8 |
H9 |
116.621 |
|
H6 |
C5 |
H7 |
106.654 |
H6 |
C5 |
N8 |
109.391 |
|
H7 |
C5 |
N8 |
111.301 |
H9 |
N8 |
C13 |
110.989 |
|
H11 |
N10 |
H12 |
114.135 |
H11 |
N10 |
C13 |
111.560 |
|
H12 |
N10 |
C13 |
118.212 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.