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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
B3LYP/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0929 |
|
0.0926 |
-0.0073 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.3220 |
|
1.3179 |
-0.1039 |
0.0000 |
| N3 |
0.0000 |
1.1642 |
-0.6569 |
|
-0.6549 |
0.0516 |
1.1642 |
| N4 |
0.0000 |
-1.1642 |
-0.6569 |
|
-0.6549 |
0.0516 |
-1.1642 |
| C5 |
-0.1971 |
2.4439 |
0.0124 |
|
-0.0031 |
-0.1975 |
2.4439 |
| C6 |
0.1971 |
-2.4439 |
0.0124 |
|
0.0278 |
0.1955 |
-2.4439 |
| H7 |
-0.3514 |
1.0956 |
-1.6022 |
|
-1.6249 |
-0.2243 |
1.0956 |
| H8 |
0.3514 |
-1.0956 |
-1.6022 |
|
-1.5696 |
0.4762 |
-1.0956 |
| H9 |
0.0742 |
3.2474 |
-0.6769 |
|
-0.6689 |
0.1272 |
3.2474 |
| H10 |
-0.0742 |
-3.2474 |
-0.6769 |
|
-0.6806 |
-0.0208 |
-3.2474 |
| H11 |
0.4539 |
2.4903 |
0.8863 |
|
0.9192 |
0.3828 |
2.4903 |
| H12 |
-0.4539 |
-2.4903 |
0.8863 |
|
0.8479 |
-0.5221 |
-2.4903 |
| H13 |
-1.2314 |
2.5906 |
0.3505 |
|
0.2526 |
-1.2551 |
2.5906 |
| H14 |
1.2314 |
-2.5906 |
0.3505 |
|
0.4462 |
1.2000 |
-2.5906 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2291 |
1.3848 |
1.3848 |
2.4532 |
2.4532 |
2.0487 |
2.0487 |
3.3382 |
3.3382 |
2.6528 |
2.6528 |
2.8799 |
2.8799 |
| O2 |
1.2291 |
| 2.2960 |
2.2960 |
2.7797 |
2.7797 |
3.1424 |
3.1424 |
3.8140 |
3.8140 |
2.5686 |
2.5686 |
3.0284 |
3.0284 |
| N3 |
1.3848 |
2.2960 |
| 2.3284 |
1.4576 |
3.6749 |
1.0108 |
2.4746 |
2.0846 |
4.4123 |
2.0847 |
3.9929 |
2.1368 |
4.0780 |
| N4 |
1.3848 |
2.2960 |
2.3284 |
| 3.6749 |
1.4576 |
2.4746 |
1.0108 |
4.4123 |
2.0846 |
3.9929 |
2.0847 |
4.0780 |
2.1368 |
| C5 |
2.4532 |
2.7797 |
1.4576 |
3.6749 |
| 4.9037 |
2.1092 |
3.9289 |
1.0929 |
5.7342 |
1.0907 |
5.0176 |
1.0980 |
5.2442 |
| C6 |
2.4532 |
2.7797 |
3.6749 |
1.4576 |
4.9037 |
| 3.9289 |
2.1092 |
5.7342 |
1.0929 |
5.0176 |
1.0907 |
5.2442 |
1.0980 |
| H7 |
2.0487 |
3.1424 |
1.0108 |
2.4746 |
2.1092 |
3.9289 |
| 2.3012 |
2.3807 |
4.4492 |
2.9641 |
4.3660 |
2.6120 |
4.4617 |
| H8 |
2.0487 |
3.1424 |
2.4746 |
1.0108 |
3.9289 |
2.1092 |
2.3012 |
| 4.4492 |
2.3807 |
4.3660 |
2.9641 |
4.4617 |
2.6120 |
| H9 |
3.3382 |
3.8140 |
2.0846 |
4.4123 |
1.0929 |
5.7342 |
2.3807 |
4.4492 |
| 6.4965 |
1.7778 |
5.9702 |
1.7865 |
6.0396 |
| H10 |
3.3382 |
3.8140 |
4.4123 |
2.0846 |
5.7342 |
1.0929 |
4.4492 |
2.3807 |
6.4965 |
| 5.9702 |
1.7778 |
6.0396 |
1.7865 |
| H11 |
2.6528 |
2.5686 |
2.0847 |
3.9929 |
1.0907 |
5.0176 |
2.9641 |
4.3660 |
1.7778 |
5.9702 |
| 5.0627 |
1.7712 |
5.1679 |
| H12 |
2.6528 |
2.5686 |
3.9929 |
2.0847 |
5.0176 |
1.0907 |
4.3660 |
2.9641 |
5.9702 |
1.7778 |
5.0627 |
| 5.1679 |
1.7712 |
| H13 |
2.8799 |
3.0284 |
2.1368 |
4.0780 |
1.0980 |
5.2442 |
2.6120 |
4.4617 |
1.7865 |
6.0396 |
1.7712 |
5.1679 |
| 5.7368 |
| H14 |
2.8799 |
3.0284 |
4.0780 |
2.1368 |
5.2442 |
1.0980 |
4.4617 |
2.6120 |
6.0396 |
1.7865 |
5.1679 |
1.7712 |
5.7368 |
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Maximum atom distance is 6.4965Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
119.306 |
|
C1 |
N4 |
C6 |
119.306 |
|
O2 |
C1 |
N3 |
122.784 |
|
O2 |
C1 |
N4 |
122.784 |
|
N3 |
C1 |
N4 |
114.431 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
116.703 |
|
C1 |
N4 |
H8 |
116.703 |
|
N3 |
C5 |
H9 |
108.803 |
|
N3 |
C5 |
H11 |
108.940 |
|
N3 |
C5 |
H13 |
112.714 |
|
N4 |
C6 |
H10 |
108.803 |
|
N4 |
C6 |
H12 |
108.940 |
|
N4 |
C6 |
H14 |
112.714 |
|
C5 |
N3 |
H7 |
116.230 |
|
C6 |
N4 |
H8 |
116.230 |
|
H9 |
C5 |
H11 |
109.017 |
|
H9 |
C5 |
H13 |
109.260 |
|
H10 |
C6 |
H12 |
109.017 |
|
H10 |
C6 |
H14 |
109.260 |
|
H11 |
C5 |
H13 |
108.047 |
|
H12 |
C6 |
H14 |
108.047 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.