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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
HF/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
2.6206 |
-0.2324 |
0.0009 |
|
2.6262 |
0.1561 |
0.0009 |
H2 |
2.7135 |
-0.8595 |
-0.8780 |
|
2.7373 |
0.7803 |
-0.8779 |
H3 |
3.4446 |
0.4700 |
0.0008 |
|
3.4295 |
-0.5700 |
0.0007 |
H4 |
2.7120 |
-0.8575 |
0.8813 |
|
2.7358 |
0.7782 |
0.8814 |
C5 |
1.2882 |
0.5087 |
-0.0009 |
|
1.2729 |
-0.5459 |
-0.0010 |
H6 |
1.2309 |
1.1481 |
0.8751 |
|
1.1970 |
-1.1835 |
0.8750 |
H7 |
1.2323 |
1.1467 |
-0.8781 |
|
1.1984 |
-1.1820 |
-0.8782 |
N8 |
0.1906 |
-0.4441 |
-0.0009 |
|
0.2034 |
0.4384 |
-0.0008 |
H9 |
0.3989 |
-1.4145 |
-0.0007 |
|
0.4399 |
1.4023 |
-0.0006 |
N10 |
-1.4917 |
1.1491 |
0.0006 |
|
-1.5245 |
-1.1052 |
0.0005 |
H11 |
-2.4604 |
1.3556 |
0.0003 |
|
-2.4988 |
-1.2834 |
0.0001 |
H12 |
-0.8457 |
1.8969 |
0.0001 |
|
-0.9006 |
-1.8715 |
-0.0001 |
C13 |
-1.1404 |
-0.1648 |
-0.0001 |
|
-1.1351 |
0.1979 |
-0.0001 |
O14 |
-1.9911 |
-1.0611 |
0.0002 |
|
-1.9594 |
1.1186 |
0.0003 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.0837 |
1.0828 |
1.0837 |
1.5246 |
2.1451 |
2.1451 |
2.4392 |
2.5166 |
4.3381 |
5.3233 |
4.0681 |
3.7616 |
4.6855 |
H2 |
1.0837 |
| 1.7534 |
1.7593 |
2.1616 |
3.0499 |
2.4937 |
2.7031 |
2.5367 |
4.7423 |
5.6962 |
4.5866 |
4.0132 |
4.7901 |
H3 |
1.0828 |
1.7534 |
| 1.7534 |
2.1567 |
2.4748 |
2.4748 |
3.3799 |
3.5815 |
4.9828 |
5.9710 |
4.5214 |
4.6287 |
5.6472 |
H4 |
1.0837 |
1.7593 |
1.7534 |
| 2.1615 |
2.4933 |
3.0499 |
2.7031 |
2.5374 |
4.7406 |
5.6945 |
4.5849 |
4.0122 |
4.7892 |
C5 |
1.5246 |
2.1616 |
2.1567 |
2.1615 |
|
1.0861 |
1.0861 |
1.4535 |
2.1188 |
2.8527 |
3.8431 |
2.5458 |
2.5203 |
3.6357 |
H6 |
2.1451 |
3.0499 |
2.4748 |
2.4933 |
1.0861 |
| 1.7532 |
2.0940 |
2.8331 |
2.8596 |
3.7992 |
2.3746 |
2.8483 |
4.0034 |
H7 |
2.1451 |
2.4937 |
2.4748 |
3.0499 |
1.0861 |
1.7532 |
| 2.0941 |
2.8327 |
2.8622 |
3.8015 |
2.3775 |
2.8497 |
4.0045 |
N8 |
2.4392 |
2.7031 |
3.3799 |
2.7031 |
1.4535 |
2.0940 |
2.0941 |
|
0.9925 |
2.3170 |
3.2042 |
2.5601 |
1.3600 |
2.2673 |
H9 |
2.5166 |
2.5367 |
3.5815 |
2.5374 |
2.1188 |
2.8331 |
2.8327 |
0.9925 |
| 3.1853 |
3.9811 |
3.5376 |
1.9828 |
2.4160 |
N10 |
4.3381 |
4.7423 |
4.9828 |
4.7406 |
2.8527 |
2.8596 |
2.8622 |
2.3170 |
3.1853 |
|
0.9905 |
0.9882 |
1.3600 |
2.2659 |
H11 |
5.3233 |
5.6962 |
5.9710 |
5.6945 |
3.8431 |
3.7992 |
3.8015 |
3.2042 |
3.9811 |
0.9905 |
| 1.7030 |
2.0134 |
2.4619 |
H12 |
4.0681 |
4.5866 |
4.5214 |
4.5849 |
2.5458 |
2.3746 |
2.3775 |
2.5601 |
3.5376 |
0.9882 |
1.7030 |
| 2.0826 |
3.1720 |
C13 |
3.7616 |
4.0132 |
4.6287 |
4.0122 |
2.5203 |
2.8483 |
2.8497 |
1.3600 |
1.9828 |
1.3600 |
2.0134 |
2.0826 |
|
1.2358 |
O14 |
4.6855 |
4.7901 |
5.6472 |
4.7892 |
3.6357 |
4.0034 |
4.0045 |
2.2673 |
2.4160 |
2.2659 |
2.4619 |
3.1720 |
1.2358 |
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Maximum atom distance is 5.9710Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
109.957 |
|
C5 |
N8 |
C13 |
127.189 |
N8 |
C13 |
N10 |
116.820 |
|
N8 |
C13 |
O14 |
121.651 |
N10 |
C13 |
O14 |
121.529 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
109.352 |
|
C1 |
C5 |
H7 |
109.360 |
H2 |
C1 |
H3 |
108.063 |
|
H2 |
C1 |
H4 |
108.535 |
H2 |
C1 |
C5 |
110.808 |
|
H3 |
C1 |
H4 |
108.064 |
H3 |
C1 |
C5 |
110.473 |
|
H4 |
C1 |
C5 |
110.801 |
C5 |
N8 |
H9 |
118.843 |
|
H6 |
C5 |
H7 |
107.628 |
H6 |
C5 |
N8 |
110.246 |
|
H7 |
C5 |
N8 |
110.257 |
H9 |
N8 |
C13 |
113.968 |
|
H11 |
N10 |
H12 |
118.784 |
H11 |
N10 |
C13 |
117.003 |
|
H12 |
N10 |
C13 |
124.212 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.