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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
LSDA/6-31+G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.5939 |
-0.2285 |
0.0414 |
|
2.5996 |
-0.1514 |
0.0347 |
H2 |
-2.6550 |
-0.8914 |
0.9219 |
|
2.6832 |
-0.8021 |
0.9223 |
H3 |
-3.4257 |
0.4904 |
0.1026 |
|
3.4100 |
0.5925 |
0.0850 |
H4 |
-2.7429 |
-0.8413 |
-0.8645 |
|
2.7638 |
-0.7696 |
-0.8648 |
C5 |
-1.2666 |
0.4845 |
-0.0029 |
|
1.2517 |
0.5216 |
-0.0128 |
H6 |
-1.2552 |
1.1741 |
-0.8757 |
|
1.2171 |
1.2008 |
-0.8932 |
H7 |
-1.1439 |
1.1103 |
0.9063 |
|
1.1135 |
1.1537 |
0.8898 |
N8 |
-0.1912 |
-0.4618 |
-0.0993 |
|
0.2044 |
-0.4570 |
-0.0949 |
H9 |
-0.3947 |
-1.4609 |
-0.0787 |
|
0.4375 |
-1.4494 |
-0.0638 |
N10 |
1.4325 |
1.1706 |
0.0626 |
|
-1.4663 |
1.1284 |
0.0546 |
H11 |
2.4234 |
1.3834 |
-0.0312 |
|
-2.4633 |
1.3108 |
-0.0380 |
H12 |
0.7725 |
1.8731 |
-0.2679 |
|
-0.8284 |
1.8463 |
-0.2861 |
C13 |
1.1391 |
-0.1696 |
-0.0097 |
|
-1.1336 |
-0.2033 |
-0.0038 |
O14 |
2.0076 |
-1.0397 |
0.0340 |
|
-1.9759 |
-1.0981 |
0.0527 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.1038 |
1.1011 |
1.1037 |
1.5073 |
2.1449 |
2.1547 |
2.4181 |
2.5238 |
4.2626 |
5.2704 |
3.9806 |
3.7338 |
4.6724 |
H2 |
1.1038 |
| 1.7816 |
1.7892 |
2.1624 |
3.0752 |
2.5080 |
2.7015 |
2.5366 |
4.6581 |
5.6456 |
4.5613 |
3.9729 |
4.7487 |
H3 |
1.1011 |
1.7816 |
| 1.7818 |
2.1617 |
2.4771 |
2.4973 |
3.3778 |
3.6093 |
4.9057 |
5.9184 |
4.4355 |
4.6136 |
5.6450 |
H4 |
1.1037 |
1.7892 |
1.7818 |
| 2.1632 |
2.5050 |
3.0823 |
2.6908 |
2.5525 |
4.7266 |
5.6863 |
4.4812 |
4.0314 |
4.8388 |
C5 |
1.5073 |
2.1624 |
2.1617 |
2.1632 |
|
1.1125 |
1.1105 |
1.4357 |
2.1332 |
2.7857 |
3.7980 |
2.4812 |
2.4931 |
3.6118 |
H6 |
2.1449 |
3.0752 |
2.4771 |
2.5050 |
1.1125 |
| 1.7866 |
2.1002 |
2.8842 |
2.8467 |
3.7800 |
2.2292 |
2.8789 |
4.0465 |
H7 |
2.1547 |
2.5080 |
2.4973 |
3.0823 |
1.1105 |
1.7866 |
| 2.0953 |
2.8535 |
2.7117 |
3.6985 |
2.3735 |
2.7730 |
3.9135 |
N8 |
2.4181 |
2.7015 |
3.3778 |
2.6908 |
1.4357 |
2.1002 |
2.0953 |
|
1.0198 |
2.3081 |
3.2008 |
2.5315 |
1.3650 |
2.2774 |
H9 |
2.5238 |
2.5366 |
3.6093 |
2.5525 |
2.1332 |
2.8842 |
2.8535 |
1.0198 |
| 3.2068 |
4.0043 |
3.5375 |
2.0062 |
2.4416 |
N10 |
4.2626 |
4.6581 |
4.9057 |
4.7266 |
2.7857 |
2.8467 |
2.7117 |
2.3081 |
3.2068 |
|
1.0178 |
1.0190 |
1.3739 |
2.2841 |
H11 |
5.2704 |
5.6456 |
5.9184 |
5.6863 |
3.7980 |
3.7800 |
3.6985 |
3.2008 |
4.0043 |
1.0178 |
| 1.7382 |
2.0154 |
2.4594 |
H12 |
3.9806 |
4.5613 |
4.4355 |
4.4812 |
2.4812 |
2.2292 |
2.3735 |
2.5315 |
3.5375 |
1.0190 |
1.7382 |
| 2.0914 |
3.1782 |
C13 |
3.7338 |
3.9729 |
4.6136 |
4.0314 |
2.4931 |
2.8789 |
2.7730 |
1.3650 |
2.0062 |
1.3739 |
2.0154 |
2.0914 |
|
1.2301 |
O14 |
4.6724 |
4.7487 |
5.6450 |
4.8388 |
3.6118 |
4.0465 |
3.9135 |
2.2774 |
2.4416 |
2.2841 |
2.4594 |
3.1782 |
1.2301 |
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Maximum atom distance is 5.9184Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.473 |
|
C5 |
N8 |
C13 |
125.771 |
N8 |
C13 |
N10 |
114.858 |
|
N8 |
C13 |
O14 |
122.618 |
N10 |
C13 |
O14 |
122.505 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
108.985 |
|
C1 |
C5 |
H7 |
109.866 |
H2 |
C1 |
H3 |
107.809 |
|
H2 |
C1 |
H4 |
108.292 |
H2 |
C1 |
C5 |
110.870 |
|
H3 |
C1 |
H4 |
107.825 |
H3 |
C1 |
C5 |
110.975 |
|
H4 |
C1 |
C5 |
110.939 |
C5 |
N8 |
H9 |
119.659 |
|
H6 |
C5 |
H7 |
106.971 |
H6 |
C5 |
N8 |
110.375 |
|
H7 |
C5 |
N8 |
110.101 |
H9 |
N8 |
C13 |
113.759 |
|
H11 |
N10 |
H12 |
117.165 |
H11 |
N10 |
C13 |
114.017 |
|
H12 |
N10 |
C13 |
121.142 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.