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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

LSDA/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0911   0.0909 -0.0049 0.0000
O2 0.0000 0.0000 1.3140   1.3122 -0.0701 0.0000
N3 0.0000 1.1490 -0.6461   -0.6452 0.0344 1.1490
N4 0.0000 -1.1490 -0.6461   -0.6452 0.0344 -1.1490
C5 -0.1048 2.4140 0.0046   -0.0010 -0.1049 2.4140
C6 0.1048 -2.4140 0.0046   0.0102 0.1044 -2.4140
H7 -0.1768 1.0899 -1.6436   -1.6507 -0.0889 1.0899
H8 0.1768 -1.0899 -1.6436   -1.6319 0.2642 -1.0899
H9 0.6930 3.1052 -0.3070   -0.2696 0.7084 3.1052
H10 -0.6930 -3.1052 -0.3070   -0.3435 -0.6756 -3.1052
H11 -0.0023 2.2114 1.0807   1.0791 -0.0599 2.2114
H12 0.0023 -2.2114 1.0807   1.0793 -0.0553 -2.2114
H13 -1.0801 2.8992 -0.1640   -0.2214 -1.0699 2.8992
H14 1.0801 -2.8992 -0.1640   -0.1062 1.0873 -2.8992
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2229 1.3652 1.3652 2.4179 2.4179 2.0563 2.0563 3.2064 3.2064 2.4227 2.4227 3.1044 3.1044
O2 1.2229 2.2721 2.2721 2.7483 2.7483 3.1571 3.1571 3.5708 3.5708 2.2236 2.2236 3.4288 3.4288
N3 1.3652 2.2721 2.2980 1.4265 3.6235 1.0148 2.4574 2.1029 4.3236 2.0275 3.7781 2.1124 4.2175
N4 1.3652 2.2721 2.2980 3.6235 1.4265 2.4574 1.0148 4.3236 2.1029 3.7781 2.0275 4.2175 2.1124
C5 2.4179 2.7483 1.4265 3.6235 4.8326 2.1155 3.8825 1.1006 5.5593 1.0998 4.7502 1.1023 5.4464
C6 2.4179 2.7483 3.6235 1.4265 4.8326 3.8825 2.1155 5.5593 1.1006 4.7502 1.0998 5.4464 1.1023
H7 2.0563 3.1571 1.0148 2.4574 2.1155 3.8825 2.2084 2.5699 4.4331 2.9513 4.2840 2.5057 4.4365
H8 2.0563 3.1571 2.4574 1.0148 3.8825 2.1155 2.2084 4.4331 2.5699 4.2840 2.9513 4.4365 2.5057
H9 3.2064 3.5708 2.1029 4.3236 1.1006 5.5593 2.5699 4.4331 6.3633 1.7911 5.5380 1.7908 6.0186
H10 3.2064 3.5708 4.3236 2.1029 5.5593 1.1006 4.4331 2.5699 6.3633 5.5380 1.7911 6.0186 1.7908
H11 2.4227 2.2236 2.0275 3.7781 1.0998 4.7502 2.9513 4.2840 1.7911 5.5380 4.4227 1.7844 5.3702
H12 2.4227 2.2236 3.7781 2.0275 4.7502 1.0998 4.2840 2.9513 5.5380 1.7911 4.4227 5.3702 1.7844
H13 3.1044 3.4288 2.1124 4.2175 1.1023 5.4464 2.5057 4.4365 1.7908 6.0186 1.7844 5.3702 6.1877
H14 3.1044 3.4288 4.2175 2.1124 5.4464 1.1023 4.4365 2.5057 6.0186 1.7908 5.3702 1.7844 6.1877
Maximum atom distance is 6.3633Å 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 120.004 C1 N4 C6 120.004
O2 C1 N3 122.685 O2 C1 N4 122.685
N3 C1 N4 114.629
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 118.807 C1 N4 H8 118.807
N3 C5 H9 111.998 N3 C5 H11 106.026
N3 C5 H13 112.676 N4 C6 H10 111.998
N4 C6 H12 106.026 N4 C6 H14 112.676
C5 N3 H7 119.159 C6 N4 H8 119.159
H9 C5 H11 108.979 H9 C5 H13 108.763
H10 C6 H12 108.979 H10 C6 H14 108.763
H11 C5 H13 108.253 H12 C6 H14 108.253

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.