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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 NH(CH3)CONH(CH3) (Urea, N,N'-dimethyl-)
1A C2
1910171554
InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) INChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0942 |
|
0.0000 |
0.0942 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3096 |
|
0.0000 |
1.3096 |
0.0000 |
| N3 |
0.0000 |
1.1555 |
-0.6558 |
|
1.1533 |
-0.6558 |
0.0717 |
| N4 |
0.0000 |
-1.1555 |
-0.6558 |
|
-1.1533 |
-0.6558 |
-0.0717 |
| C5 |
-0.1716 |
2.4278 |
0.0149 |
|
2.4337 |
0.0149 |
-0.0206 |
| C6 |
0.1716 |
-2.4278 |
0.0149 |
|
-2.4337 |
0.0149 |
0.0206 |
| H7 |
-0.3729 |
1.0876 |
-1.5871 |
|
1.1086 |
-1.5871 |
-0.3047 |
| H8 |
0.3729 |
-1.0876 |
-1.5871 |
|
-1.1086 |
-1.5871 |
0.3047 |
| H9 |
0.0326 |
3.2286 |
-0.6951 |
|
3.2203 |
-0.6951 |
0.2329 |
| H10 |
-0.0326 |
-3.2286 |
-0.6951 |
|
-3.2203 |
-0.6951 |
-0.2329 |
| H11 |
0.5388 |
2.4988 |
0.8361 |
|
2.4605 |
0.8361 |
0.6928 |
| H12 |
-0.5388 |
-2.4988 |
0.8361 |
|
-2.4605 |
0.8361 |
-0.6928 |
| H13 |
-1.1775 |
2.5564 |
0.4261 |
|
2.6245 |
0.4261 |
-1.0166 |
| H14 |
1.1775 |
-2.5564 |
0.4261 |
|
-2.6245 |
0.4261 |
1.0166 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2154 |
1.3776 |
1.3776 |
2.4351 |
2.4351 |
2.0369 |
2.0369 |
3.3238 |
3.3238 |
2.6617 |
2.6617 |
2.8341 |
2.8341 |
| O2 |
1.2154 |
| 2.2799 |
2.2799 |
2.7568 |
2.7568 |
3.1166 |
3.1166 |
3.8005 |
3.8005 |
2.5997 |
2.5997 |
2.9500 |
2.9500 |
| N3 |
1.3776 |
2.2799 |
| 2.3110 |
1.4484 |
3.6495 |
1.0055 |
2.4572 |
2.0737 |
4.3844 |
2.0786 |
3.9837 |
2.1259 |
4.0417 |
| N4 |
1.3776 |
2.2799 |
2.3110 |
| 3.6495 |
1.4484 |
2.4572 |
1.0055 |
4.3844 |
2.0737 |
3.9837 |
2.0786 |
4.0417 |
2.1259 |
| C5 |
2.4351 |
2.7568 |
1.4484 |
3.6495 |
| 4.8676 |
2.0984 |
3.9014 |
1.0896 |
5.7024 |
1.0882 |
5.0080 |
1.0943 |
5.1799 |
| C6 |
2.4351 |
2.7568 |
3.6495 |
1.4484 |
4.8676 |
| 3.9014 |
2.0984 |
5.7024 |
1.0896 |
5.0080 |
1.0882 |
5.1799 |
1.0943 |
| H7 |
2.0369 |
3.1166 |
1.0055 |
2.4572 |
2.0984 |
3.9014 |
| 2.2994 |
2.3546 |
4.4205 |
2.9487 |
4.3315 |
2.6188 |
4.4425 |
| H8 |
2.0369 |
3.1166 |
2.4572 |
1.0055 |
3.9014 |
2.0984 |
2.2994 |
| 4.4205 |
2.3546 |
4.3315 |
2.9487 |
4.4425 |
2.6188 |
| H9 |
3.3238 |
3.8005 |
2.0737 |
4.3844 |
1.0896 |
5.7024 |
2.3546 |
4.4205 |
| 6.4575 |
1.7702 |
5.9560 |
1.7814 |
6.0028 |
| H10 |
3.3238 |
3.8005 |
4.3844 |
2.0737 |
5.7024 |
1.0896 |
4.4205 |
2.3546 |
6.4575 |
| 5.9560 |
1.7702 |
6.0028 |
1.7814 |
| H11 |
2.6617 |
2.5997 |
2.0786 |
3.9837 |
1.0882 |
5.0080 |
2.9487 |
4.3315 |
1.7702 |
5.9560 |
| 5.1124 |
1.7656 |
5.1118 |
| H12 |
2.6617 |
2.5997 |
3.9837 |
2.0786 |
5.0080 |
1.0882 |
4.3315 |
2.9487 |
5.9560 |
1.7702 |
5.1124 |
| 5.1118 |
1.7656 |
| H13 |
2.8341 |
2.9500 |
2.1259 |
4.0417 |
1.0943 |
5.1799 |
2.6188 |
4.4425 |
1.7814 |
6.0028 |
1.7656 |
5.1118 |
| 5.6291 |
| H14 |
2.8341 |
2.9500 |
4.0417 |
2.1259 |
5.1799 |
1.0943 |
4.4425 |
2.6188 |
6.0028 |
1.7814 |
5.1118 |
1.7656 |
5.6291 |
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Maximum atom distance is 6.4575Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.993 |
|
C1 |
N4 |
C6 |
118.993 |
|
O2 |
C1 |
N3 |
122.986 |
|
O2 |
C1 |
N4 |
122.986 |
|
N3 |
C1 |
N4 |
114.029 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.590 |
|
C1 |
N4 |
H8 |
116.590 |
|
N3 |
C5 |
H9 |
108.762 |
|
N3 |
C5 |
H11 |
109.232 |
|
N3 |
C5 |
H13 |
112.716 |
|
N4 |
C6 |
H10 |
108.762 |
|
N4 |
C6 |
H12 |
109.232 |
|
N4 |
C6 |
H14 |
112.716 |
|
C5 |
N3 |
H7 |
116.378 |
|
C6 |
N4 |
H8 |
116.378 |
|
H9 |
C5 |
H11 |
108.753 |
|
H9 |
C5 |
H13 |
109.314 |
|
H10 |
C6 |
H12 |
108.753 |
|
H10 |
C6 |
H14 |
109.314 |
|
H11 |
C5 |
H13 |
107.992 |
|
H12 |
C6 |
H14 |
107.992 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.