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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/6-31G(2df,p)
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.5744 |
-0.2312 |
0.1037 |
|
2.5803 |
-0.1550 |
0.1001 |
H2 |
-2.5757 |
-0.8315 |
1.0286 |
|
2.6009 |
-0.7471 |
1.0300 |
H3 |
-3.4102 |
0.4824 |
0.1569 |
|
3.3949 |
0.5831 |
0.1455 |
H4 |
-2.7645 |
-0.9096 |
-0.7454 |
|
2.7884 |
-0.8349 |
-0.7436 |
C5 |
-1.2585 |
0.4812 |
-0.0663 |
|
1.2438 |
0.5172 |
-0.0731 |
H6 |
-1.3048 |
1.1203 |
-0.9771 |
|
1.2696 |
1.1495 |
-0.9894 |
H7 |
-1.0831 |
1.1666 |
0.7885 |
|
1.0501 |
1.2044 |
0.7762 |
N8 |
-0.1872 |
-0.4606 |
-0.1507 |
|
0.2003 |
-0.4562 |
-0.1472 |
H9 |
-0.3955 |
-1.4548 |
-0.1754 |
|
0.4375 |
-1.4441 |
-0.1640 |
N10 |
1.4057 |
1.1723 |
0.1027 |
|
-1.4392 |
1.1316 |
0.0958 |
H11 |
2.3963 |
1.3816 |
0.0190 |
|
-2.4356 |
1.3112 |
0.0124 |
H12 |
0.7735 |
1.8447 |
-0.3246 |
|
-0.8276 |
1.8185 |
-0.3385 |
C13 |
1.1375 |
-0.1729 |
-0.0094 |
|
-1.1320 |
-0.2061 |
-0.0055 |
O14 |
2.0010 |
-1.0305 |
0.0497 |
|
-1.9699 |
-1.0880 |
0.0627 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.1026 |
1.1003 |
1.1033 |
1.5060 |
2.1463 |
2.1557 |
2.4116 |
2.5145 |
4.2203 |
5.2265 |
3.9625 |
3.7141 |
4.6450 |
H2 |
1.1026 |
| 1.7839 |
1.7856 |
2.1580 |
3.0737 |
2.5056 |
2.6894 |
2.5674 |
4.5524 |
5.5352 |
4.4956 |
3.9114 |
4.6844 |
H3 |
1.1003 |
1.7839 |
| 1.7801 |
2.1632 |
2.4750 |
2.5064 |
3.3721 |
3.5988 |
4.8654 |
5.8773 |
4.4261 |
4.5977 |
5.6197 |
H4 |
1.1033 |
1.7856 |
1.7801 |
| 2.1595 |
2.5110 |
3.0806 |
2.6828 |
2.4968 |
4.7375 |
5.6980 |
4.5034 |
4.0385 |
4.8328 |
C5 |
1.5060 |
2.1580 |
2.1632 |
2.1595 |
|
1.1136 |
1.1096 |
1.4289 |
2.1224 |
2.7576 |
3.7651 |
2.4607 |
2.4844 |
3.5949 |
H6 |
2.1463 |
3.0737 |
2.4750 |
2.5110 |
1.1136 |
| 1.7801 |
2.1050 |
2.8461 |
2.9181 |
3.8417 |
2.2956 |
2.9281 |
4.0753 |
H7 |
2.1557 |
2.5056 |
2.5064 |
3.0806 |
1.1096 |
1.7801 |
| 2.0815 |
2.8764 |
2.5816 |
3.5700 |
2.2684 |
2.7133 |
3.8581 |
N8 |
2.4116 |
2.6894 |
3.3721 |
2.6828 |
1.4289 |
2.1050 |
2.0815 |
|
1.0160 |
2.2953 |
3.1776 |
2.5036 |
1.3630 |
2.2700 |
H9 |
2.5145 |
2.5674 |
3.5988 |
2.4968 |
2.1224 |
2.8461 |
2.8764 |
1.0160 |
| 3.1974 |
3.9846 |
3.5037 |
2.0052 |
2.4441 |
N10 |
4.2203 |
4.5524 |
4.8654 |
4.7375 |
2.7576 |
2.9181 |
2.5816 |
2.2953 |
3.1974 |
|
1.0159 |
1.0171 |
1.3763 |
2.2825 |
H11 |
5.2265 |
5.5352 |
5.8773 |
5.6980 |
3.7651 |
3.8417 |
3.5700 |
3.1776 |
3.9846 |
1.0159 |
| 1.7222 |
2.0005 |
2.4445 |
H12 |
3.9625 |
4.4956 |
4.4261 |
4.5034 |
2.4607 |
2.2956 |
2.2684 |
2.5036 |
3.5037 |
1.0171 |
1.7222 |
| 2.0743 |
3.1486 |
C13 |
3.7141 |
3.9114 |
4.5977 |
4.0385 |
2.4844 |
2.9281 |
2.7133 |
1.3630 |
2.0052 |
1.3763 |
2.0005 |
2.0743 |
|
1.2184 |
O14 |
4.6450 |
4.6844 |
5.6197 |
4.8328 |
3.5949 |
4.0753 |
3.8581 |
2.2700 |
2.4441 |
2.2825 |
2.4445 |
3.1486 |
1.2184 |
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Maximum atom distance is 5.8773Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
110.485 |
|
C5 |
N8 |
C13 |
125.693 |
N8 |
C13 |
N10 |
113.839 |
|
N8 |
C13 |
O14 |
123.041 |
N10 |
C13 |
O14 |
123.089 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
109.119 |
|
C1 |
C5 |
H7 |
110.083 |
H2 |
C1 |
H3 |
108.157 |
|
H2 |
C1 |
H4 |
108.091 |
H2 |
C1 |
C5 |
110.686 |
|
H3 |
C1 |
H4 |
107.772 |
H3 |
C1 |
C5 |
111.246 |
|
H4 |
C1 |
C5 |
110.764 |
C5 |
N8 |
H9 |
119.515 |
|
H6 |
C5 |
H7 |
106.386 |
H6 |
C5 |
N8 |
111.167 |
|
H7 |
C5 |
N8 |
109.519 |
H9 |
N8 |
C13 |
114.100 |
|
H11 |
N10 |
H12 |
115.805 |
H11 |
N10 |
C13 |
112.622 |
|
H12 |
N10 |
C13 |
119.396 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.