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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
Maximum atom distance is 6.4453Å between atoms H9 and H10.
picture of Urea, N,N'-dimethyl-
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.