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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 |
-2.6332 |
-0.2203 |
0.0099 |
|
2.6385 |
-0.1446 |
0.0023 |
H2 |
-2.7047 |
-1.0347 |
0.7525 |
|
2.7359 |
-0.9476 |
0.7543 |
H3 |
-3.4535 |
0.4881 |
0.2095 |
|
3.4388 |
0.5893 |
0.1902 |
H4 |
-2.7857 |
-0.6527 |
-0.9934 |
|
2.7998 |
-0.5846 |
-0.9964 |
C5 |
-1.2810 |
0.4855 |
0.0998 |
|
1.2668 |
0.5232 |
0.0890 |
H6 |
-1.2637 |
1.3165 |
-0.6342 |
|
1.2231 |
1.3445 |
-0.6549 |
H7 |
-1.1520 |
0.9423 |
1.1026 |
|
1.1284 |
0.9882 |
1.0867 |
N8 |
-0.1964 |
-0.4480 |
-0.2001 |
|
0.2085 |
-0.4445 |
-0.1955 |
H9 |
-0.3929 |
-1.4358 |
-0.0400 |
|
0.4338 |
-1.4244 |
-0.0244 |
N10 |
1.4711 |
1.1852 |
0.0549 |
|
-1.5044 |
1.1431 |
0.0465 |
H11 |
2.4702 |
1.3440 |
-0.0689 |
|
-2.5080 |
1.2717 |
-0.0754 |
H12 |
0.8858 |
1.8425 |
-0.4616 |
|
-0.9400 |
1.8107 |
-0.4802 |
C13 |
1.1550 |
-0.1748 |
-0.0240 |
|
-1.1495 |
-0.2081 |
-0.0174 |
O14 |
2.0036 |
-1.0642 |
0.0794 |
|
-1.9719 |
-1.1201 |
0.1000 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.1044 |
1.1020 |
1.1031 |
1.5280 |
2.1569 |
2.1771 |
2.4564 |
2.5494 |
4.3386 |
5.3384 |
4.1062 |
3.7886 |
4.7135 |
H2 |
1.1044 |
| 1.7817 |
1.7890 |
2.1826 |
3.0867 |
2.5381 |
2.7464 |
2.4766 |
4.7804 |
5.7543 |
4.7586 |
4.0298 |
4.7562 |
H3 |
1.1020 |
1.7817 |
| 1.7873 |
2.1753 |
2.4887 |
2.5101 |
3.4136 |
3.6237 |
4.9761 |
5.9917 |
4.5951 |
4.6617 |
5.6750 |
H4 |
1.1031 |
1.7890 |
1.7873 |
| 2.1806 |
2.5147 |
3.0994 |
2.7158 |
2.6922 |
4.7537 |
5.6979 |
4.4709 |
4.0862 |
4.9252 |
C5 |
1.5280 |
2.1826 |
2.1753 |
2.1806 |
|
1.1089 |
1.1095 |
1.4620 |
2.1212 |
2.8400 |
3.8519 |
2.6176 |
2.5268 |
3.6318 |
H6 |
2.1569 |
3.0867 |
2.4887 |
2.5147 |
1.1089 |
| 1.7801 |
2.1074 |
2.9474 |
2.8234 |
3.7766 |
2.2197 |
2.9063 |
4.1052 |
H7 |
2.1771 |
2.5381 |
2.5101 |
3.0994 |
1.1095 |
1.7801 |
| 2.1314 |
2.7454 |
2.8350 |
3.8281 |
2.7221 |
2.7998 |
3.8769 |
N8 |
2.4564 |
2.7464 |
3.4136 |
2.7158 |
1.4620 |
2.1074 |
2.1314 |
|
1.0199 |
2.3480 |
3.2154 |
2.5467 |
1.3899 |
2.3017 |
H9 |
2.5494 |
2.4766 |
3.6237 |
2.6922 |
2.1212 |
2.9474 |
2.7454 |
1.0199 |
| 3.2177 |
3.9907 |
3.5440 |
1.9966 |
2.4280 |
N10 |
4.3386 |
4.7804 |
4.9761 |
4.7537 |
2.8400 |
2.8234 |
2.8350 |
2.3480 |
3.2177 |
|
1.0192 |
1.0205 |
1.3985 |
2.3117 |
H11 |
5.3384 |
5.7543 |
5.9917 |
5.6979 |
3.8519 |
3.7766 |
3.8281 |
3.2154 |
3.9907 |
1.0192 |
| 1.7068 |
2.0096 |
2.4574 |
H12 |
4.1062 |
4.7586 |
4.5951 |
4.4709 |
2.6176 |
2.2197 |
2.7221 |
2.5467 |
3.5440 |
1.0205 |
1.7068 |
| 2.0817 |
3.1609 |
C13 |
3.7886 |
4.0298 |
4.6617 |
4.0862 |
2.5268 |
2.9063 |
2.7998 |
1.3899 |
1.9966 |
1.3985 |
2.0096 |
2.0817 |
|
1.2337 |
O14 |
4.7135 |
4.7562 |
5.6750 |
4.9252 |
3.6318 |
4.1052 |
3.8769 |
2.3017 |
2.4280 |
2.3117 |
2.4574 |
3.1609 |
1.2337 |
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Maximum atom distance is 5.9917Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.460 |
|
C5 |
N8 |
C13 |
124.735 |
N8 |
C13 |
N10 |
114.715 |
|
N8 |
C13 |
O14 |
122.530 |
N10 |
C13 |
O14 |
122.742 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
108.723 |
|
C1 |
C5 |
H7 |
110.256 |
H2 |
C1 |
H3 |
107.702 |
|
H2 |
C1 |
H4 |
108.269 |
H2 |
C1 |
C5 |
110.996 |
|
H3 |
C1 |
H4 |
108.290 |
H3 |
C1 |
C5 |
110.560 |
|
H4 |
C1 |
C5 |
110.908 |
C5 |
N8 |
H9 |
116.319 |
|
H6 |
C5 |
H7 |
106.728 |
H6 |
C5 |
N8 |
109.340 |
|
H7 |
C5 |
N8 |
111.227 |
H9 |
N8 |
C13 |
110.963 |
|
H11 |
N10 |
H12 |
113.603 |
H11 |
N10 |
C13 |
111.485 |
|
H12 |
N10 |
C13 |
117.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.