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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
B3LYP/SDD
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
2.6536 |
-0.2337 |
0.0004 |
|
2.6592 |
0.1568 |
0.0004 |
H2 |
2.7561 |
-0.8673 |
-0.8898 |
|
2.7801 |
0.7872 |
-0.8898 |
H3 |
3.4792 |
0.4872 |
0.0002 |
|
3.4637 |
-0.5877 |
0.0002 |
H4 |
2.7556 |
-0.8663 |
0.8914 |
|
2.7795 |
0.7861 |
0.8914 |
C5 |
1.3028 |
0.5005 |
-0.0004 |
|
1.2877 |
-0.5379 |
-0.0005 |
H6 |
1.2454 |
1.1500 |
0.8883 |
|
1.2116 |
-1.1855 |
0.8883 |
H7 |
1.2460 |
1.1491 |
-0.8899 |
|
1.2122 |
-1.1846 |
-0.8899 |
N8 |
0.1958 |
-0.4633 |
-0.0003 |
|
0.2092 |
0.4575 |
-0.0003 |
H9 |
0.4060 |
-1.4538 |
-0.0005 |
|
0.4479 |
1.4415 |
-0.0005 |
N10 |
-1.4902 |
1.1814 |
0.0001 |
|
-1.5237 |
-1.1378 |
0.0001 |
H11 |
-2.4750 |
1.4023 |
0.0004 |
|
-2.5146 |
-1.3300 |
0.0004 |
H12 |
-0.8148 |
1.9305 |
0.0004 |
|
-0.8703 |
-1.9061 |
0.0004 |
C13 |
-1.1582 |
-0.1678 |
-0.0000 |
|
-1.1528 |
0.2012 |
-0.0000 |
O14 |
-2.0409 |
-1.0690 |
0.0001 |
|
-2.0091 |
1.1276 |
0.0001 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.0975 |
1.0961 |
1.0975 |
1.5374 |
2.1647 |
2.1647 |
2.4685 |
2.5574 |
4.3787 |
5.3832 |
4.0882 |
3.8123 |
4.7682 |
H2 |
1.0975 |
| 1.7748 |
1.7812 |
2.1850 |
3.0844 |
2.5192 |
2.7404 |
2.5802 |
4.7979 |
5.7713 |
4.6229 |
4.0746 |
4.8830 |
H3 |
1.0961 |
1.7748 |
| 1.7748 |
2.1765 |
2.4936 |
2.4935 |
3.4182 |
3.6349 |
5.0177 |
6.0241 |
4.5301 |
4.6834 |
5.7353 |
H4 |
1.0975 |
1.7812 |
1.7748 |
| 2.1849 |
2.5191 |
3.0844 |
2.7404 |
2.5809 |
4.7973 |
5.7705 |
4.6220 |
4.0743 |
4.8828 |
C5 |
1.5374 |
2.1850 |
2.1765 |
2.1849 |
|
1.1023 |
1.1023 |
1.4677 |
2.1502 |
2.8747 |
3.8839 |
2.5552 |
2.5500 |
3.6937 |
H6 |
2.1647 |
3.0844 |
2.4936 |
2.5191 |
1.1023 |
| 1.7782 |
2.1199 |
2.8765 |
2.8763 |
3.8332 |
2.3752 |
2.8814 |
4.0635 |
H7 |
2.1647 |
2.5192 |
2.4935 |
3.0844 |
1.1023 |
1.7782 |
| 2.1199 |
2.8760 |
2.8774 |
3.8344 |
2.3769 |
2.8820 |
4.0639 |
N8 |
2.4685 |
2.7404 |
3.4182 |
2.7404 |
1.4677 |
2.1199 |
2.1199 |
|
1.0126 |
2.3554 |
3.2579 |
2.5984 |
1.3859 |
2.3173 |
H9 |
2.5574 |
2.5802 |
3.6349 |
2.5809 |
2.1502 |
2.8765 |
2.8760 |
1.0126 |
| 3.2466 |
4.0568 |
3.5978 |
2.0250 |
2.4770 |
N10 |
4.3787 |
4.7979 |
5.0177 |
4.7973 |
2.8747 |
2.8763 |
2.8774 |
2.3554 |
3.2466 |
|
1.0093 |
1.0086 |
1.3894 |
2.3168 |
H11 |
5.3832 |
5.7713 |
6.0241 |
5.7705 |
3.8839 |
3.8332 |
3.8344 |
3.2579 |
4.0568 |
1.0093 |
| 1.7422 |
2.0492 |
2.5091 |
H12 |
4.0882 |
4.6229 |
4.5301 |
4.6220 |
2.5552 |
2.3752 |
2.3769 |
2.5984 |
3.5978 |
1.0086 |
1.7422 |
| 2.1261 |
3.2404 |
C13 |
3.8123 |
4.0746 |
4.6834 |
4.0743 |
2.5500 |
2.8814 |
2.8820 |
1.3859 |
2.0250 |
1.3894 |
2.0492 |
2.1261 |
|
1.2615 |
O14 |
4.7682 |
4.8830 |
5.7353 |
4.8828 |
3.6937 |
4.0635 |
4.0639 |
2.3173 |
2.4770 |
2.3168 |
2.5091 |
3.2404 |
1.2615 |
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Maximum atom distance is 6.0241Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.431 |
|
C5 |
N8 |
C13 |
126.639 |
N8 |
C13 |
N10 |
116.140 |
|
N8 |
C13 |
O14 |
122.091 |
N10 |
C13 |
O14 |
121.770 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
109.066 |
|
C1 |
C5 |
H7 |
109.068 |
H2 |
C1 |
H3 |
108.012 |
|
H2 |
C1 |
H4 |
108.486 |
H2 |
C1 |
C5 |
110.936 |
|
H3 |
C1 |
H4 |
108.016 |
H3 |
C1 |
C5 |
110.351 |
|
H4 |
C1 |
C5 |
110.935 |
C5 |
N8 |
H9 |
119.065 |
|
H6 |
C5 |
H7 |
107.528 |
H6 |
C5 |
N8 |
110.340 |
|
H7 |
C5 |
N8 |
110.343 |
H9 |
N8 |
C13 |
114.296 |
|
H11 |
N10 |
H12 |
119.401 |
H11 |
N10 |
C13 |
116.464 |
|
H12 |
N10 |
C13 |
124.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.