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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/CEP-31G
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.0980 |
|
0.0980 |
0.0001 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.3713 |
|
1.3713 |
0.0015 |
0.0000 |
N3 |
0.0000 |
1.1816 |
-0.6558 |
|
-0.6558 |
-0.0007 |
1.1816 |
N4 |
-0.0000 |
-1.1816 |
-0.6558 |
|
-0.6558 |
-0.0007 |
-1.1816 |
C5 |
0.0000 |
2.5069 |
-0.0058 |
|
-0.0058 |
-0.0000 |
2.5069 |
C6 |
0.0000 |
-2.5069 |
-0.0058 |
|
-0.0058 |
-0.0000 |
-2.5069 |
H7 |
-0.0001 |
1.1353 |
-1.6717 |
|
-1.6717 |
-0.0019 |
1.1353 |
H8 |
0.0001 |
-1.1353 |
-1.6717 |
|
-1.6717 |
-0.0018 |
-1.1353 |
H9 |
0.8998 |
3.0864 |
-0.2815 |
|
-0.2825 |
0.8995 |
3.0864 |
H10 |
-0.8998 |
-3.0864 |
-0.2815 |
|
-0.2805 |
-0.9001 |
-3.0864 |
H11 |
0.0002 |
2.3446 |
1.0804 |
|
1.0804 |
0.0014 |
2.3446 |
H12 |
-0.0002 |
-2.3446 |
1.0804 |
|
1.0804 |
0.0010 |
-2.3446 |
H13 |
-0.9000 |
3.0863 |
-0.2812 |
|
-0.2802 |
-0.9003 |
3.0863 |
H14 |
0.9000 |
-3.0863 |
-0.2812 |
|
-0.2822 |
0.8997 |
-3.0863 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.2733 |
1.4015 |
1.4015 |
2.5091 |
2.5091 |
2.1025 |
2.1025 |
3.2372 |
3.2372 |
2.5421 |
2.5421 |
3.2371 |
3.2371 |
O2 |
1.2733 |
| 2.3463 |
2.3463 |
2.8602 |
2.8602 |
3.2478 |
3.2478 |
3.6148 |
3.6148 |
2.3626 |
2.3626 |
3.6146 |
3.6146 |
N3 |
1.4015 |
2.3463 |
| 2.3632 |
1.4762 |
3.7454 |
1.0169 |
2.5298 |
2.1397 |
4.3778 |
2.0897 |
3.9305 |
2.1397 |
4.3778 |
N4 |
1.4015 |
2.3463 |
2.3632 |
| 3.7454 |
1.4762 |
2.5298 |
1.0169 |
4.3778 |
2.1397 |
3.9305 |
2.0897 |
4.3778 |
2.1397 |
C5 |
2.5091 |
2.8602 |
1.4762 |
3.7454 |
| 5.0139 |
2.1580 |
4.0051 |
1.1052 |
5.6720 |
1.0982 |
4.9717 |
1.1052 |
5.6719 |
C6 |
2.5091 |
2.8602 |
3.7454 |
1.4762 |
5.0139 |
| 4.0051 |
2.1580 |
5.6720 |
1.1052 |
4.9717 |
1.0982 |
5.6719 |
1.1052 |
H7 |
2.1025 |
3.2478 |
1.0169 |
2.5298 |
2.1580 |
4.0051 |
| 2.2705 |
2.5592 |
4.5348 |
3.0061 |
4.4366 |
2.5593 |
4.5349 |
H8 |
2.1025 |
3.2478 |
2.5298 |
1.0169 |
4.0051 |
2.1580 |
2.2705 |
| 4.5348 |
2.5592 |
4.4366 |
3.0061 |
4.5349 |
2.5593 |
H9 |
3.2372 |
3.6148 |
2.1397 |
4.3778 |
1.1052 |
5.6720 |
2.5592 |
4.5348 |
| 6.4298 |
1.7928 |
5.6711 |
1.7998 |
6.1727 |
H10 |
3.2372 |
3.6148 |
4.3778 |
2.1397 |
5.6720 |
1.1052 |
4.5348 |
2.5592 |
6.4298 |
| 5.6711 |
1.7928 |
6.1727 |
1.7998 |
H11 |
2.5421 |
2.3626 |
2.0897 |
3.9305 |
1.0982 |
4.9717 |
3.0061 |
4.4366 |
1.7928 |
5.6711 |
| 4.6893 |
1.7928 |
5.6708 |
H12 |
2.5421 |
2.3626 |
3.9305 |
2.0897 |
4.9717 |
1.0982 |
4.4366 |
3.0061 |
5.6711 |
1.7928 |
4.6893 |
| 5.6708 |
1.7928 |
H13 |
3.2371 |
3.6146 |
2.1397 |
4.3778 |
1.1052 |
5.6719 |
2.5593 |
4.5349 |
1.7998 |
6.1727 |
1.7928 |
5.6708 |
| 6.4297 |
H14 |
3.2371 |
3.6146 |
4.3778 |
2.1397 |
5.6719 |
1.1052 |
4.5349 |
2.5593 |
6.1727 |
1.7998 |
5.6708 |
1.7928 |
6.4297 |
|
Maximum atom distance is 6.4298Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
C5 |
121.339 |
|
C1 |
N4 |
C6 |
121.339 |
O2 |
C1 |
N3 |
122.534 |
|
O2 |
C1 |
N4 |
122.534 |
N3 |
C1 |
N4 |
114.931 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H7 |
119.924 |
|
C1 |
N4 |
H8 |
119.924 |
N3 |
C5 |
H9 |
111.154 |
|
N3 |
C5 |
H11 |
107.627 |
N3 |
C5 |
H13 |
111.155 |
|
N4 |
C6 |
H10 |
111.154 |
N4 |
C6 |
H12 |
107.627 |
|
N4 |
C6 |
H14 |
111.155 |
C5 |
N3 |
H7 |
118.737 |
|
C6 |
N4 |
H8 |
118.737 |
H9 |
C5 |
H11 |
108.910 |
|
H9 |
C5 |
H13 |
109.027 |
H10 |
C6 |
H12 |
108.910 |
|
H10 |
C6 |
H14 |
109.027 |
H11 |
C5 |
H13 |
108.909 |
|
H12 |
C6 |
H14 |
108.909 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.