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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
MP2/CEP-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.6902 |
-0.2414 |
0.0056 |
|
2.6962 |
-0.1616 |
0.0013 |
H2 |
-2.7815 |
-0.8831 |
0.9074 |
|
2.8081 |
-0.7968 |
0.9053 |
H3 |
-3.5238 |
0.4915 |
0.0137 |
|
3.5078 |
0.5957 |
0.0050 |
H4 |
-2.7932 |
-0.8762 |
-0.8998 |
|
2.8162 |
-0.7964 |
-0.9019 |
C5 |
-1.3177 |
0.5090 |
-0.0003 |
|
1.3021 |
0.5478 |
-0.0048 |
H6 |
-1.2531 |
1.1633 |
-0.8999 |
|
1.2164 |
1.1965 |
-0.9067 |
H7 |
-1.2394 |
1.1555 |
0.9036 |
|
1.2063 |
1.1952 |
0.8968 |
N8 |
-0.2005 |
-0.4814 |
-0.0127 |
|
0.2146 |
-0.4753 |
-0.0113 |
H9 |
-0.4108 |
-1.4806 |
-0.0124 |
|
0.4545 |
-1.4678 |
-0.0076 |
N10 |
1.4920 |
1.2073 |
0.0045 |
|
-1.5271 |
1.1626 |
0.0028 |
H11 |
2.4813 |
1.4444 |
0.0064 |
|
-2.5230 |
1.3702 |
0.0058 |
H12 |
0.8018 |
1.9524 |
-0.0244 |
|
-0.8594 |
1.9277 |
-0.0302 |
C13 |
1.1736 |
-0.1709 |
-0.0017 |
|
-1.1680 |
-0.2056 |
0.0013 |
O14 |
2.0854 |
-1.0786 |
0.0051 |
|
-2.0526 |
-1.1398 |
0.0133 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
N8 |
H9 |
N10 |
H11 |
H12 |
C13 |
O14 |
C1 |
|
1.1105 |
1.1100 |
1.1105 |
1.5643 |
2.2042 |
2.2051 |
2.5013 |
2.5945 |
4.4261 |
5.4393 |
4.1241 |
3.8645 |
4.8485 |
H2 |
1.1105 |
| 1.7997 |
1.8072 |
2.2146 |
3.1289 |
2.5561 |
2.7694 |
2.6121 |
4.8423 |
5.8246 |
4.6635 |
4.1203 |
4.9538 |
H3 |
1.1100 |
1.7997 |
| 1.7997 |
2.2062 |
2.5382 |
2.5399 |
3.4630 |
3.6852 |
5.0667 |
6.0803 |
4.5659 |
4.7440 |
5.8249 |
H4 |
1.1105 |
1.8072 |
1.7997 |
| 2.2146 |
2.5556 |
3.1295 |
2.7685 |
2.6131 |
4.8499 |
5.8332 |
4.6573 |
4.1279 |
4.9659 |
C5 |
1.5643 |
2.2146 |
2.2062 |
2.2146 |
|
1.1142 |
1.1141 |
1.4931 |
2.1866 |
2.8952 |
3.9125 |
2.5645 |
2.5824 |
3.7552 |
H6 |
2.2042 |
3.1289 |
2.5382 |
2.5556 |
1.1142 |
| 1.8035 |
2.1448 |
2.9133 |
2.8906 |
3.8530 |
2.3689 |
2.9113 |
4.1220 |
H7 |
2.2051 |
2.5561 |
2.5399 |
3.1295 |
1.1141 |
1.8035 |
| 2.1444 |
2.9111 |
2.8761 |
3.8383 |
2.3797 |
2.8985 |
4.1052 |
N8 |
2.5013 |
2.7694 |
3.4630 |
2.7685 |
1.4931 |
2.1448 |
2.1444 |
|
1.0211 |
2.3910 |
3.3017 |
2.6322 |
1.4088 |
2.3627 |
H9 |
2.5945 |
2.6121 |
3.6852 |
2.6131 |
2.1866 |
2.9133 |
2.9111 |
1.0211 |
| 3.2933 |
4.1134 |
3.6409 |
2.0557 |
2.5285 |
N10 |
4.4261 |
4.8423 |
5.0667 |
4.8499 |
2.8952 |
2.8906 |
2.8761 |
2.3910 |
3.2933 |
|
1.0173 |
1.0161 |
1.4145 |
2.3616 |
H11 |
5.4393 |
5.8246 |
6.0803 |
5.8332 |
3.9125 |
3.8530 |
3.8383 |
3.3017 |
4.1134 |
1.0173 |
| 1.7549 |
2.0782 |
2.5538 |
H12 |
4.1241 |
4.6635 |
4.5659 |
4.6573 |
2.5645 |
2.3689 |
2.3797 |
2.6322 |
3.6409 |
1.0161 |
1.7549 |
| 2.1557 |
3.2917 |
C13 |
3.8645 |
4.1203 |
4.7440 |
4.1279 |
2.5824 |
2.9113 |
2.8985 |
1.4088 |
2.0557 |
1.4145 |
2.0782 |
2.1557 |
|
1.2866 |
O14 |
4.8485 |
4.9538 |
5.8249 |
4.9659 |
3.7552 |
4.1220 |
4.1052 |
2.3627 |
2.5285 |
2.3616 |
2.5538 |
3.2917 |
1.2866 |
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Maximum atom distance is 6.0803Å
between atoms H3 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
N8 |
109.777 |
|
C5 |
N8 |
C13 |
125.701 |
N8 |
C13 |
N10 |
115.746 |
|
N8 |
C13 |
O14 |
122.396 |
N10 |
C13 |
O14 |
121.858 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
109.615 |
|
C1 |
C5 |
H7 |
109.692 |
H2 |
C1 |
H3 |
108.289 |
|
H2 |
C1 |
H4 |
108.917 |
H2 |
C1 |
C5 |
110.635 |
|
H3 |
C1 |
H4 |
108.283 |
H3 |
C1 |
C5 |
110.012 |
|
H4 |
C1 |
C5 |
110.636 |
C5 |
N8 |
H9 |
119.666 |
|
H6 |
C5 |
H7 |
108.068 |
H6 |
C5 |
N8 |
109.843 |
|
H7 |
C5 |
N8 |
109.821 |
H9 |
N8 |
C13 |
114.624 |
|
H11 |
N10 |
H12 |
119.324 |
H11 |
N10 |
C13 |
116.486 |
|
H12 |
N10 |
C13 |
124.156 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.