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

B1B95/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5224 0.6655 0.1709   -2.5735 0.4336 0.1533
O2 1.2225 -1.3367 -0.0526   -1.0958 -1.4418 -0.0656
C3 0.7539 -0.2152 -0.0169   -0.7311 -0.2825 -0.0233
N4 -0.5872 0.0405 -0.0362   0.5813 0.0936 -0.0316
H5 1.2442 1.7255 0.4713   -1.3990 1.6040 0.4664
N6 1.5643 0.9045 -0.0080   -1.6397 0.7590 -0.0176
H7 -2.2093 -1.0574 -0.7649   2.3017 -0.8501 -0.7507
H8 -2.0765 -1.0167 0.9995   2.1526 -0.8277 1.0127
H9 -0.9337 -1.9820 0.0476   1.1092 -1.8894 0.0494
C10 -1.5067 -1.0628 0.0691   1.5963 -0.9221 0.0778
H11 -1.1852 1.8231 0.9456   1.0080 1.9198 0.9597
H12 -2.1403 1.3359 -0.4497   2.0137 1.5259 -0.4295
H13 -0.5457 2.0203 -0.6999   0.3655 2.0638 -0.6901
C14 -1.1297 1.3721 -0.0506   1.0010 1.4690 -0.0382
Atom - Atom Distances (Å)
  H1 O2 C3 N4 H5 N6 H7 H8 H9 C10 H11 H12 H13 C14
H1 2.3976 1.9846 3.1785 1.6874 1.0036 5.1218 4.9665 4.3554 4.3853 3.9606 4.7514 3.4651 3.7264
O2 2.3976 1.2160 2.2741 3.1067 2.2675 3.5160 3.4774 2.2529 2.7456 4.0961 4.3138 3.8490 3.5875
C3 1.9846 1.2160 1.3653 2.0603 1.3822 3.1700 3.1123 2.4442 2.4158 2.9734 3.3120 2.6744 2.4634
N4 3.1785 2.2741 1.3653 2.5399 2.3186 2.0899 2.0996 2.0537 1.4401 2.1212 2.0643 2.0885 1.4380
H5 1.6874 3.1067 2.0603 2.5399 1.0031 4.6043 4.3388 4.3207 3.9375 2.4772 3.5292 2.1593 2.4562
N6 1.0036 2.2675 1.3822 2.3186 1.0031 4.3199 4.2380 3.8177 3.6479 3.0517 3.7557 2.4851 2.7346
H7 5.1218 3.5160 3.1700 2.0899 4.6043 4.3199 1.7699 1.7726 1.0905 3.5031 2.4149 3.4991 2.7528
H8 4.9665 3.4774 3.1123 2.0996 4.3388 4.2380 1.7699 1.7731 1.0919 2.9769 2.7638 3.8019 2.7758
H9 4.3554 2.2529 2.4442 2.0537 4.3207 3.8177 1.7726 1.7731 1.0834 3.9178 3.5654 4.0900 3.3613
C10 4.3853 2.7456 2.4158 1.4401 3.9375 3.6479 1.0905 1.0919 1.0834 3.0332 2.5346 3.3197 2.4668
H11 3.9606 4.0961 2.9734 2.1212 2.4772 3.0517 3.5031 2.9769 3.9178 3.0332 1.7597 1.7764 1.0950
H12 4.7514 4.3138 3.3120 2.0643 3.5292 3.7557 2.4149 2.7638 3.5654 2.5346 1.7597 1.7532 1.0872
H13 3.4651 3.8490 2.6744 2.0885 2.1593 2.4851 3.4991 3.8019 4.0900 3.3197 1.7764 1.7532 1.0875
C14 3.7264 3.5875 2.4634 1.4380 2.4562 2.7346 2.7528 2.7758 3.3613 2.4668 1.0950 1.0872 1.0875
Maximum atom distance is 5.1218Å 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 123.419 O2 C3 N6 121.424
C3 N4 C10 118.864 C3 N4 C14 122.963
N4 C3 N6 115.108 C10 N4 C14 117.985
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N6 C3 111.596 H1 N6 H5 114.474
C3 N6 H5 118.622 N4 C10 H7 110.588
N4 C10 H8 111.294 N4 C10 H9 108.111
N4 C14 H11 113.045 N4 C14 H12 108.879
N4 C14 H13 110.812 H7 C10 H8 108.378
H7 C10 H9 109.253 H8 C10 H9 109.189
H11 C14 H12 107.493 H11 C14 H13 108.958
H12 C14 H13 107.449

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