return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B3PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1020   0.1020 0.0000 0.0000
O2 0.0000 0.0000 1.3254   1.3254 0.0003 0.0000
N3 0.0000 1.1577 -0.6553   -0.6553 -0.0001 1.1577
N4 0.0000 -1.1577 -0.6553   -0.6553 -0.0001 -1.1577
C5 -0.2195 2.4284 0.0038   0.0039 -0.2195 2.4284
C6 0.2195 -2.4284 0.0038   0.0038 0.2195 -2.4284
H7 -0.3650 1.0778 -1.5947   -1.5946 -0.3653 1.0778
H8 0.3650 -1.0778 -1.5947   -1.5947 0.3647 -1.0778
H9 0.2044 3.2340 -0.6036   -0.6036 0.2043 3.2340
H10 -0.2044 -3.2340 -0.6036   -0.6036 -0.2046 -3.2340
H11 0.2892 2.4017 0.9684   0.9684 0.2894 2.4017
H12 -0.2892 -2.4017 0.9684   0.9685 -0.2890 -2.4017
H13 -1.2828 2.6401 0.1865   0.1867 -1.2828 2.6401
H14 1.2828 -2.6401 0.1865   0.1862 1.2828 -2.6401
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2234 1.3834 1.3834 2.4403 2.4403 2.0429 2.0429 3.3164 3.3164 2.5695 2.5695 2.9365 2.9365
O2 1.2234 2.2942 2.2942 2.7735 2.7735 3.1340 3.1340 3.7712 3.7712 2.4452 2.4452 3.1485 3.1485
N3 1.3834 2.2942 2.3153 1.4483 3.6528 1.0109 2.4521 2.0871 4.3968 2.0658 3.9229 2.1335 4.0960
N4 1.3834 2.2942 2.3153 3.6528 1.4483 2.4521 1.0109 4.3968 2.0871 3.9229 2.0658 4.0960 2.1335
C5 2.4403 2.7735 1.4483 3.6528 4.8767 2.0977 3.8975 1.0944 5.6950 1.0908 4.9260 1.0995 5.2897
C6 2.4403 2.7735 3.6528 1.4483 4.8767 3.8975 2.0977 5.6950 1.0944 4.9260 1.0908 5.2897 1.0995
H7 2.0429 3.1340 1.0109 2.4521 2.0977 3.8975 2.2759 2.4404 4.4272 2.9580 4.3223 2.5408 4.4397
H8 2.0429 3.1340 2.4521 1.0109 3.8975 2.0977 2.2759 4.4272 2.4404 4.3223 2.9580 4.4397 2.5408
H9 3.3164 3.7712 2.0871 4.3968 1.0944 5.6950 2.4404 4.4272 6.4810 1.7808 5.8716 1.7857 6.0244
H10 3.3164 3.7712 4.3968 2.0871 5.6950 1.0944 4.4272 2.4404 6.4810 5.8716 1.7808 6.0244 1.7857
H11 2.5695 2.4452 2.0658 3.9229 1.0908 4.9260 2.9580 4.3223 1.7808 5.8716 4.8380 1.7719 5.1979
H12 2.5695 2.4452 3.9229 2.0658 4.9260 1.0908 4.3223 2.9580 5.8716 1.7808 4.8380 5.1979 1.7719
H13 2.9365 3.1485 2.1335 4.0960 1.0995 5.2897 2.5408 4.4397 1.7857 6.0244 1.7719 5.1979 5.8706
H14 2.9365 3.1485 4.0960 2.1335 5.2897 1.0995 4.4397 2.5408 6.0244 1.7857 5.1979 1.7719 5.8706
Maximum atom distance is 6.4810Å 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 119.021 C1 N4 C6 119.021
O2 C1 N3 123.192 O2 C1 N4 123.192
N3 C1 N4 113.616
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.270 C1 N4 H8 116.270
N3 C5 H9 109.547 N3 C5 H11 108.072
N3 C5 H13 113.024 N4 C6 H10 109.547
N4 C6 H12 108.072 N4 C6 H14 113.024
C5 N3 H7 115.943 C6 N4 H8 115.943
H9 C5 H11 109.161 H9 C5 H13 108.973
H10 C6 H12 109.161 H10 C6 H14 108.973
H11 C5 H13 107.990 H12 C6 H14 107.990

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