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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

B3LYPultrafine/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 0.0940   0.0937 -0.0073 0.0000
O2 0.0000 0.0000 1.3220   1.3180 -0.1027 0.0000
N3 0.0000 1.1643 -0.6556   -0.6536 0.0509 1.1643
N4 0.0000 -1.1643 -0.6556   -0.6536 0.0509 -1.1643
C5 -0.2111 2.4422 0.0113   -0.0052 -0.2113 2.4422
C6 0.2111 -2.4422 0.0113   0.0276 0.2096 -2.4422
H7 -0.3414 1.0911 -1.6044   -1.6260 -0.2157 1.0911
H8 0.3414 -1.0911 -1.6044   -1.5730 0.4649 -1.0911
H9 0.0553 3.2499 -0.6810   -0.6746 0.1080 3.2499
H10 -0.0553 -3.2499 -0.6810   -0.6832 -0.0023 -3.2499
H11 0.4394 2.4960 0.8900   0.9215 0.3689 2.4960
H12 -0.4394 -2.4960 0.8900   0.8532 -0.5072 -2.4960
H13 -1.2513 2.5805 0.3471   0.2489 -1.2745 2.5805
H14 1.2513 -2.5805 0.3471   0.4433 1.2205 -2.5805
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2280 1.3848 1.3848 2.4527 2.4527 2.0473 2.0473 3.3415 3.3415 2.6564 2.6564 2.8791 2.8791
O2 1.2280 2.2949 2.2949 2.7797 2.7797 3.1418 3.1418 3.8179 3.8179 2.5709 2.5709 3.0291 3.0291
N3 1.3848 2.2949 2.3287 1.4568 3.6737 1.0110 2.4705 2.0864 4.4146 2.0869 3.9975 2.1394 4.0737
N4 1.3848 2.2949 2.3287 3.6737 1.4568 2.4705 1.0110 4.4146 2.0864 3.9975 2.0869 4.0737 2.1394
C5 2.4527 2.7797 1.4568 3.6737 4.9026 2.1102 3.9242 1.0966 5.7361 1.0946 5.0210 1.1018 5.2421
C6 2.4527 2.7797 3.6737 1.4568 4.9026 3.9242 2.1102 5.7361 1.0966 5.0210 1.0946 5.2421 1.1018
H7 2.0473 3.1418 1.0110 2.4705 2.1102 3.9242 2.2865 2.3813 4.4473 2.9674 4.3702 2.6182 4.4526
H8 2.0473 3.1418 2.4705 1.0110 3.9242 2.1102 2.2865 4.4473 2.3813 4.3702 2.9674 4.4526 2.6182
H9 3.3415 3.8179 2.0864 4.4146 1.0966 5.7361 2.3813 4.4473 6.5007 1.7843 5.9773 1.7923 6.0400
H10 3.3415 3.8179 4.4146 2.0864 5.7361 1.0966 4.4473 2.3813 6.5007 5.9773 1.7843 6.0400 1.7923
H11 2.6564 2.5709 2.0869 3.9975 1.0946 5.0210 2.9674 4.3702 1.7843 5.9773 5.0687 1.7777 5.1696
H12 2.6564 2.5709 3.9975 2.0869 5.0210 1.0946 4.3702 2.9674 5.9773 1.7843 5.0687 5.1696 1.7777
H13 2.8791 3.0291 2.1394 4.0737 1.1018 5.2421 2.6182 4.4526 1.7923 6.0400 1.7777 5.1696 5.7358
H14 2.8791 3.0291 4.0737 2.1394 5.2421 1.1018 4.4526 2.6182 6.0400 1.7923 5.1696 1.7777 5.7358
Maximum atom distance is 6.5007Å 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 119.323 C1 N4 C6 119.323
O2 C1 N3 122.775 O2 C1 N4 122.775
N3 C1 N4 114.451
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.558 C1 N4 H8 116.558
N3 C5 H9 108.779 N3 C5 H11 108.934
N3 C5 H13 112.736 N4 C6 H10 108.779
N4 C6 H12 108.934 N4 C6 H14 112.736
C5 N3 H7 116.374 C6 N4 H8 116.374
H9 C5 H11 109.039 H9 C5 H13 109.227
H10 C6 H12 109.039 H10 C6 H14 109.227
H11 C5 H13 108.067 H12 C6 H14 108.067

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