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 N(CH3)2CONH2 (Urea, N,N-dimethyl-) 1A C1

1910171554
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6) INChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N

wB97X-D/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5438 0.6477 0.1646   2.4768 0.8653 0.1841
O2 1.2353 -1.3278 -0.0868   1.3465 -1.2152 -0.0832
C3 0.7605 -0.2026 -0.0380   0.7754 -0.1357 -0.0336
N4 -0.5902 0.0416 -0.0239   -0.5914 -0.0096 -0.0277
H5 1.2968 1.6723 0.6360   1.1427 1.7759 0.6508
N6 1.5821 0.9241 0.0195   1.4958 1.0578 0.0335
H7 -2.1866 -1.1130 -0.7539   -2.0769 -1.2954 -0.7727
H8 -2.0933 -0.9985 1.0213   -2.0052 -1.1807 1.0035
H9 -0.9128 -1.9951 0.1257   -0.7369 -2.0673 0.1124
C10 -1.5001 -1.0781 0.1011   -1.4015 -1.2046 0.0871
H11 -1.3361 1.8007 0.9131   -1.4932 1.6741 0.9105
H12 -2.1406 1.3043 -0.5871   -2.2419 1.1161 -0.5968
H13 -0.5366 2.0343 -0.6701   -0.7068 1.9829 -0.6664
C14 -1.1705 1.3656 -0.0839   -1.2841 1.2592 -0.0869
Atom - Atom Distances (Å)
  H1 O2 C3 N4 H5 N6 H7 H8 H9 C10 H11 H12 H13 C14
H1 2.3828 1.9860 3.1975 1.6813 1.0110 5.1303 4.9946 4.3512 4.3972 4.1161 4.7895 3.4797 3.7912
O2 2.3828 1.2223 2.2829 3.0866 2.2809 3.4930 3.5236 2.2594 2.7532 4.1712 4.3099 3.8450 3.6114
C3 1.9860 1.2223 1.3726 2.0633 1.3957 3.1665 3.1463 2.4575 2.4282 3.0517 3.3149 2.6619 2.4880
N4 3.1975 2.2829 1.3726 2.5798 2.3451 2.1011 2.1056 2.0675 1.4482 2.1280 2.0774 2.0956 1.4468
H5 1.6813 3.0866 2.0633 2.5798 1.0106 4.6717 4.3330 4.3119 3.9590 2.6506 3.6671 2.2800 2.5885
N6 1.0110 2.2809 1.3957 2.3451 1.0106 4.3533 4.2672 3.8415 3.6764 3.1753 3.7909 2.4894 2.7898
H7 5.1303 3.4930 3.1665 2.1011 4.6717 4.3533 1.7813 1.7817 1.0971 3.4629 2.4235 3.5546 2.7613
H8 4.9946 3.5236 3.1463 2.1056 4.3330 4.2672 1.7813 1.7857 1.0977 2.9018 2.8093 3.8056 2.7681
H9 4.3512 2.2594 2.4575 2.0675 4.3119 3.8415 1.7817 1.7857 1.0892 3.8996 3.5919 4.1244 3.3771
C10 4.3972 2.7532 2.4282 1.4482 3.9590 3.6764 1.0971 1.0977 1.0892 2.9956 2.5612 3.3482 2.4728
H11 4.1161 4.1712 3.0517 2.1280 2.6506 3.1753 3.4629 2.9018 3.8996 2.9956 1.7732 1.7889 1.1003
H12 4.7895 4.3099 3.3149 2.0774 3.6671 3.7909 2.4235 2.8093 3.5919 2.5612 1.7732 1.7643 1.0945
H13 3.4797 3.8450 2.6619 2.0956 2.2800 2.4894 3.5546 3.8056 4.1244 3.3482 1.7889 1.7643 1.0921
C14 3.7912 3.6114 2.4880 1.4468 2.5885 2.7898 2.7613 2.7681 3.3771 2.4728 1.1003 1.0945 1.0921
Maximum atom distance is 5.1303Å between atoms H1 and H7.
picture of Urea, N,N-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C3 N4 123.129 O2 C3 N6 121.068
C3 N4 C10 118.788 C3 N4 C14 123.855
N4 C3 N6 115.801 C10 N4 C14 117.327
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N6 C3 110.193 H1 N6 H5 112.542
C3 N6 H5 117.170 N4 C10 H7 110.520
N4 C10 H8 110.845 N4 C10 H9 108.302
N4 C14 H11 112.619 N4 C14 H12 108.863
N4 C14 H13 110.472 H7 C10 H8 108.511
H7 C10 H9 109.165 H8 C10 H9 109.477
H11 C14 H12 107.781 H11 C14 H13 109.365
H12 C14 H13 107.576

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