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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

B2PLYP/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0946   0.0943 -0.0067 0.0000
O2 0.0000 0.0000 1.3215   1.3182 -0.0936 0.0000
N3 0.0000 1.1604 -0.6658   -0.6642 0.0472 1.1604
N4 0.0000 -1.1604 -0.6658   -0.6642 0.0472 -1.1604
C5 -0.2410 2.4238 0.0153   -0.0018 -0.2415 2.4238
C6 0.2410 -2.4238 0.0153   0.0324 0.2393 -2.4238
H7 -0.4179 1.0753 -1.5831   -1.6087 -0.3046 1.0753
H8 0.4179 -1.0753 -1.5831   -1.5495 0.5290 -1.0753
H9 0.0378 3.2427 -0.6503   -0.6460 0.0838 3.2427
H10 -0.0378 -3.2427 -0.6503   -0.6514 0.0084 -3.2427
H11 0.3827 2.4583 0.9067   0.9316 0.3175 2.4583
H12 -0.3827 -2.4583 0.9067   0.8773 -0.4460 -2.4583
H13 -1.2851 2.5502 0.3257   0.2338 -1.3049 2.5502
H14 1.2851 -2.5502 0.3257   0.4159 1.2587 -2.5502
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2269 1.3873 1.3873 2.4371 2.4371 2.0360 2.0360 3.3274 3.3274 2.6171 2.6171 2.8650 2.8650
O2 1.2269 2.3013 2.3013 2.7639 2.7639 3.1253 3.1253 3.7953 3.7953 2.5223 2.5223 3.0243 3.0243
N3 1.3873 2.3013 2.3208 1.4555 3.6563 1.0115 2.4524 2.0827 4.4033 2.0746 3.9642 2.1368 4.0501
N4 1.3873 2.3013 2.3208 3.6563 1.4555 2.4524 1.0115 4.4033 2.0827 3.9642 2.0746 4.0501 2.1368
C5 2.4371 2.7639 1.4555 3.6563 4.8716 2.0988 3.9030 1.0915 5.7091 1.0885 4.9649 1.0965 5.2121
C6 2.4371 2.7639 3.6563 1.4555 4.8716 3.9030 2.0988 5.7091 1.0915 4.9649 1.0885 5.2121 1.0965
H7 2.0360 3.1253 1.0115 2.4524 2.0988 3.9030 2.3073 2.4032 4.4339 2.9586 4.3228 2.5634 4.4371
H8 2.0360 3.1253 2.4524 1.0115 3.9030 2.0988 2.3073 4.4339 2.4032 4.3228 2.9586 4.4371 2.5634
H9 3.3274 3.7953 2.0827 4.4033 1.0915 5.7091 2.4032 4.4339 6.4858 1.7773 5.9248 1.7838 6.0055
H10 3.3274 3.7953 4.4033 2.0827 5.7091 1.0915 4.4339 2.4032 6.4858 5.9248 1.7773 6.0055 1.7838
H11 2.6171 2.5223 2.0746 3.9642 1.0885 4.9649 2.9586 4.3228 1.7773 5.9248 4.9759 1.7685 5.1222
H12 2.6171 2.5223 3.9642 2.0746 4.9649 1.0885 4.3228 2.9586 5.9248 1.7773 4.9759 5.1222 1.7685
H13 2.8650 3.0243 2.1368 4.0501 1.0965 5.2121 2.5634 4.4371 1.7838 6.0055 1.7685 5.1222 5.7114
H14 2.8650 3.0243 4.0501 2.1368 5.2121 1.0965 4.4371 2.5634 6.0055 1.7838 5.1222 1.7685 5.7114
Maximum atom distance is 6.4858Å 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 118.004 C1 N4 C6 118.004
O2 C1 N3 123.238 O2 C1 N4 123.238
N3 C1 N4 113.525
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 115.256 C1 N4 H8 115.256
N3 C5 H9 108.875 N3 C5 H11 108.414
N3 C5 H13 112.965 N4 C6 H10 108.875
N4 C6 H12 108.414 N4 C6 H14 112.965
C5 N3 H7 115.405 C6 N4 H8 115.405
H9 C5 H11 109.225 H9 C5 H13 109.230
H10 C6 H12 109.225 H10 C6 H14 109.230
H11 C5 H13 108.072 H12 C6 H14 108.072

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