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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
HF/aug-cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.0926 |
|
0.0926 |
-0.0009 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.2957 |
|
1.2957 |
-0.0126 |
0.0000 |
| N3 |
0.0000 |
1.1532 |
-0.6512 |
|
-0.6512 |
0.0063 |
1.1532 |
| N4 |
0.0000 |
-1.1532 |
-0.6512 |
|
-0.6512 |
0.0063 |
-1.1532 |
| C5 |
-0.2352 |
2.4196 |
0.0178 |
|
0.0155 |
-0.2354 |
2.4196 |
| C6 |
0.2352 |
-2.4196 |
0.0178 |
|
0.0201 |
0.2350 |
-2.4196 |
| H7 |
-0.3832 |
1.0697 |
-1.5672 |
|
-1.5708 |
-0.3679 |
1.0697 |
| H8 |
0.3832 |
-1.0697 |
-1.5672 |
|
-1.5634 |
0.3984 |
-1.0697 |
| H9 |
-0.0824 |
3.2216 |
-0.7011 |
|
-0.7019 |
-0.0755 |
3.2216 |
| H10 |
0.0824 |
-3.2216 |
-0.7011 |
|
-0.7003 |
0.0892 |
-3.2216 |
| H11 |
0.4745 |
2.5367 |
0.8299 |
|
0.8345 |
0.4664 |
2.5367 |
| H12 |
-0.4745 |
-2.5367 |
0.8299 |
|
0.8252 |
-0.4825 |
-2.5367 |
| H13 |
-1.2431 |
2.4941 |
0.4292 |
|
0.4171 |
-1.2473 |
2.4941 |
| H14 |
1.2431 |
-2.4941 |
0.4292 |
|
0.4412 |
1.2389 |
-2.4941 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
N3 |
N4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.2031 |
1.3723 |
1.3723 |
2.4321 |
2.4321 |
2.0114 |
2.0114 |
3.3189 |
3.3189 |
2.6840 |
2.6840 |
2.8070 |
2.8070 |
| O2 |
1.2031 |
| 2.2629 |
2.2629 |
2.7464 |
2.7464 |
3.0801 |
3.0801 |
3.7911 |
3.7911 |
2.6224 |
2.6224 |
2.9183 |
2.9183 |
| N3 |
1.3723 |
2.2629 |
| 2.3064 |
1.4514 |
3.6425 |
0.9964 |
2.4346 |
2.0706 |
4.3759 |
2.0816 |
4.0043 |
2.1238 |
4.0019 |
| N4 |
1.3723 |
2.2629 |
2.3064 |
| 3.6425 |
1.4514 |
2.4346 |
0.9964 |
4.3759 |
2.0706 |
4.0043 |
2.0816 |
4.0019 |
2.1238 |
| C5 |
2.4321 |
2.7464 |
1.4514 |
3.6425 |
| 4.8620 |
2.0872 |
3.8820 |
1.0879 |
5.6957 |
1.0848 |
5.0281 |
1.0912 |
5.1477 |
| C6 |
2.4321 |
2.7464 |
3.6425 |
1.4514 |
4.8620 |
| 3.8820 |
2.0872 |
5.6957 |
1.0879 |
5.0281 |
1.0848 |
5.1477 |
1.0912 |
| H7 |
2.0114 |
3.0801 |
0.9964 |
2.4346 |
2.0872 |
3.8820 |
| 2.2725 |
2.3391 |
4.4025 |
2.9383 |
4.3313 |
2.5988 |
4.3967 |
| H8 |
2.0114 |
3.0801 |
2.4346 |
0.9964 |
3.8820 |
2.0872 |
2.2725 |
| 4.4025 |
2.3391 |
4.3313 |
2.9383 |
4.3967 |
2.5988 |
| H9 |
3.3189 |
3.7911 |
2.0706 |
4.3759 |
1.0879 |
5.6957 |
2.3391 |
4.4025 |
| 6.4453 |
1.7672 |
5.9712 |
1.7760 |
5.9752 |
| H10 |
3.3189 |
3.7911 |
4.3759 |
2.0706 |
5.6957 |
1.0879 |
4.4025 |
2.3391 |
6.4453 |
| 5.9712 |
1.7672 |
5.9752 |
1.7760 |
| H11 |
2.6840 |
2.6224 |
2.0816 |
4.0043 |
1.0848 |
5.0281 |
2.9383 |
4.3313 |
1.7672 |
5.9712 |
| 5.1614 |
1.7643 |
5.1049 |
| H12 |
2.6840 |
2.6224 |
4.0043 |
2.0816 |
5.0281 |
1.0848 |
4.3313 |
2.9383 |
5.9712 |
1.7672 |
5.1614 |
| 5.1049 |
1.7643 |
| H13 |
2.8070 |
2.9183 |
2.1238 |
4.0019 |
1.0912 |
5.1477 |
2.5988 |
4.3967 |
1.7760 |
5.9752 |
1.7643 |
5.1049 |
| 5.5734 |
| H14 |
2.8070 |
2.9183 |
4.0019 |
2.1238 |
5.1477 |
1.0912 |
4.3967 |
2.5988 |
5.9752 |
1.7760 |
5.1049 |
1.7643 |
5.5734 |
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Maximum atom distance is 6.4453Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
C5 |
118.904 |
|
C1 |
N4 |
C6 |
118.904 |
|
O2 |
C1 |
N3 |
122.823 |
|
O2 |
C1 |
N4 |
122.823 |
|
N3 |
C1 |
N4 |
114.355 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H7 |
115.330 |
|
C1 |
N4 |
H8 |
115.330 |
|
N3 |
C5 |
H9 |
108.410 |
|
N3 |
C5 |
H11 |
109.467 |
|
N3 |
C5 |
H13 |
112.520 |
|
N4 |
C6 |
H10 |
108.410 |
|
N4 |
C6 |
H12 |
109.467 |
|
N4 |
C6 |
H14 |
112.520 |
|
C5 |
N3 |
H7 |
115.759 |
|
C6 |
N4 |
H8 |
115.759 |
|
H9 |
C5 |
H11 |
108.857 |
|
H9 |
C5 |
H13 |
109.183 |
|
H10 |
C6 |
H12 |
108.857 |
|
H10 |
C6 |
H14 |
109.183 |
|
H11 |
C5 |
H13 |
108.345 |
|
H12 |
C6 |
H14 |
108.345 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.