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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
BLYP/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.6474 |
-0.2220 |
0.0059 |
|
2.6526 |
-0.1463 |
-0.0000 |
H2 |
-2.7212 |
-1.0222 |
0.7603 |
|
2.7514 |
-0.9353 |
0.7634 |
H3 |
-3.4673 |
0.4882 |
0.1877 |
|
3.4525 |
0.5890 |
0.1711 |
H4 |
-2.7927 |
-0.6716 |
-0.9887 |
|
2.8079 |
-0.6031 |
-0.9898 |
C5 |
-1.2892 |
0.4919 |
0.0934 |
|
1.2748 |
0.5295 |
0.0836 |
H6 |
-1.2667 |
1.3090 |
-0.6526 |
|
1.2269 |
1.3370 |
-0.6716 |
H7 |
-1.1715 |
0.9644 |
1.0874 |
|
1.1466 |
1.0100 |
1.0725 |
N8 |
-0.1945 |
-0.4490 |
-0.1798 |
|
0.2067 |
-0.4453 |
-0.1752 |
H9 |
-0.3962 |
-1.4347 |
-0.0324 |
|
0.4369 |
-1.4230 |
-0.0171 |
N10 |
1.4838 |
1.1863 |
0.0561 |
|
-1.5169 |
1.1441 |
0.0472 |
H11 |
2.4783 |
1.3448 |
-0.0855 |
|
-2.5159 |
1.2725 |
-0.0931 |
H12 |
0.8920 |
1.8452 |
-0.4452 |
|
-0.9456 |
1.8137 |
-0.4636 |
C13 |
1.1626 |
-0.1788 |
-0.0213 |
|
-1.1570 |
-0.2121 |
-0.0155 |
O14 |
2.0080 |
-1.0664 |
0.0709 |
|
-1.9765 |
-1.1223 |
0.0895 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.1023 |
1.0999 |
1.1011 |
1.5369 |
2.1643 |
2.1807 |
2.4704 |
2.5573 |
4.3649 |
5.3606 |
4.1236 |
3.8103 |
4.7318 |
H2 |
1.1023 |
| 1.7793 |
1.7852 |
2.1882 |
3.0898 |
2.5407 |
2.7562 |
2.4908 |
4.8015 |
5.7752 |
4.7676 |
4.0504 |
4.7794 |
H3 |
1.0999 |
1.7793 |
| 1.7844 |
2.1802 |
2.4945 |
2.5114 |
3.4241 |
3.6301 |
5.0017 |
6.0132 |
4.6093 |
4.6823 |
5.6929 |
H4 |
1.1011 |
1.7852 |
1.7844 |
| 2.1875 |
2.5228 |
3.1008 |
2.7303 |
2.6907 |
4.7782 |
5.7153 |
4.4951 |
4.1015 |
4.9320 |
C5 |
1.5369 |
2.1882 |
2.1802 |
2.1875 |
|
1.1066 |
1.1069 |
1.4691 |
2.1272 |
2.8588 |
3.8669 |
2.6228 |
2.5444 |
3.6469 |
H6 |
2.1643 |
3.0898 |
2.4945 |
2.5228 |
1.1066 |
| 1.7763 |
2.1128 |
2.9445 |
2.8429 |
3.7878 |
2.2339 |
2.9178 |
4.1097 |
H7 |
2.1807 |
2.5407 |
2.5114 |
3.1008 |
1.1069 |
1.7763 |
| 2.1350 |
2.7587 |
2.8571 |
3.8524 |
2.7171 |
2.8256 |
3.9072 |
N8 |
2.4704 |
2.7562 |
3.4241 |
2.7303 |
1.4691 |
2.1128 |
2.1350 |
|
1.0168 |
2.3551 |
3.2203 |
2.5523 |
1.3927 |
2.3011 |
H9 |
2.5573 |
2.4908 |
3.6301 |
2.6907 |
2.1272 |
2.9445 |
2.7587 |
1.0168 |
| 3.2267 |
3.9989 |
3.5479 |
2.0018 |
2.4344 |
N10 |
4.3649 |
4.8015 |
5.0017 |
4.7782 |
2.8588 |
2.8429 |
2.8571 |
2.3551 |
3.2267 |
|
1.0170 |
1.0177 |
1.4045 |
2.3129 |
H11 |
5.3606 |
5.7752 |
6.0132 |
5.7153 |
3.8669 |
3.7878 |
3.8524 |
3.2203 |
3.9989 |
1.0170 |
| 1.7018 |
2.0141 |
2.4616 |
H12 |
4.1236 |
4.7676 |
4.6093 |
4.4951 |
2.6228 |
2.2339 |
2.7171 |
2.5523 |
3.5479 |
1.0177 |
1.7018 |
| 2.0856 |
3.1606 |
C13 |
3.8103 |
4.0504 |
4.6823 |
4.1015 |
2.5444 |
2.9178 |
2.8256 |
1.3927 |
2.0018 |
1.4045 |
2.0141 |
2.0856 |
|
1.2292 |
O14 |
4.7318 |
4.7794 |
5.6929 |
4.9320 |
3.6469 |
4.1097 |
3.9072 |
2.3011 |
2.4344 |
2.3129 |
2.4616 |
3.1606 |
1.2292 |
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Maximum atom distance is 6.0132Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.514 |
|
C5 |
N8 |
C13 |
125.497 |
N8 |
C13 |
N10 |
114.685 |
|
N8 |
C13 |
O14 |
122.589 |
N10 |
C13 |
O14 |
122.710 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
108.820 |
|
C1 |
C5 |
H7 |
110.082 |
H2 |
C1 |
H3 |
107.799 |
|
H2 |
C1 |
H4 |
108.240 |
H2 |
C1 |
C5 |
110.942 |
|
H3 |
C1 |
H4 |
108.338 |
H3 |
C1 |
C5 |
110.452 |
|
H4 |
C1 |
C5 |
110.960 |
C5 |
N8 |
H9 |
116.490 |
|
H6 |
C5 |
H7 |
106.735 |
H6 |
C5 |
N8 |
109.417 |
|
H7 |
C5 |
N8 |
111.171 |
H9 |
N8 |
C13 |
111.399 |
|
H11 |
N10 |
H12 |
113.525 |
H11 |
N10 |
C13 |
111.556 |
|
H12 |
N10 |
C13 |
117.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.