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 C2H6N2O (Urea, methyl-) 1A C1

1910171554
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) INChIKey=XGEGHDBEHXKFPX-UHFFFAOYSA-N

HF/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.8690 0.0644 0.0644   -1.8698 0.0021 0.0736
H2 -2.0397 0.7900 -0.7231   -2.0689 0.7102 -0.7230
H3 -2.6780 -0.6493 0.0201   -2.6544 -0.7390 0.0438
H4 -1.9157 0.5715 1.0216   -1.9288 0.5211 1.0239
H5 -0.6336 -1.6312 -0.0339   -0.5782 -1.6520 -0.0075
N6 -0.6274 -0.6450 -0.1253   -0.6058 -0.6675 -0.1128
C7 0.6190 -0.1152 -0.0139   0.6225 -0.0944 -0.0156
H8 -0.0482 1.8008 -0.3250   -0.1107 1.7933 -0.3501
H9 1.6032 1.6139 -0.0665   1.5474 1.6660 -0.0980
N10 0.6876 1.2490 0.0406   0.6452 1.2719 0.0193
O11 1.5988 -0.8023 0.0495   1.6253 -0.7471 0.0521
Atom - Atom Distances (Å)
  C1 H2 H3 H4 H5 N6 C7 H8 H9 N10 O11
C1 1.0843 1.0797 1.0843 2.1002 1.4425 2.4957 2.5460 3.8046 2.8179 3.5745
H2 1.0843 1.7410 1.7627 2.8834 2.1003 2.8968 2.2686 3.7923 2.8692 4.0461
H3 1.0797 1.7410 1.7534 2.2686 2.0558 3.3401 3.6108 4.8434 3.8641 4.2796
H4 1.0843 1.7627 1.7534 2.7586 2.1107 2.8228 2.6099 3.8279 2.8633 3.8966
H5 2.1002 2.8834 2.2686 2.7586 0.9904 1.9666 3.4937 3.9415 3.1696 2.3828
N6 1.4425 2.1003 2.0558 2.1107 0.9904 1.3589 2.5213 3.1752 2.3117 2.2386
C7 2.4957 2.8968 3.3401 2.8228 1.9666 1.3589 2.0526 1.9903 1.3670 1.1984
H8 2.5460 2.2686 3.6108 2.6099 3.4937 2.5213 2.0526 1.6820 0.9898 3.1030
H9 3.8046 3.7923 4.8434 3.8279 3.9415 3.1752 1.9903 1.6820 0.9915 2.4190
N10 2.8179 2.8692 3.8641 2.8633 3.1696 2.3117 1.3670 0.9898 0.9915 2.2445
O11 3.5745 4.0461 4.2796 3.8966 2.3828 2.2386 1.1984 3.1030 2.4190 2.2445
Maximum atom distance is 4.8434Å between atoms H3 and H9.
picture of Urea, methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N6 C7 125.943 N6 C7 N10 116.002
N6 C7 O11 122.055 N10 C7 O11 121.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N6 H5 118.174 H2 C1 H3 107.134
H2 C1 H4 108.745 H2 C1 N6 111.661
H3 C1 H4 108.248 H3 C1 N6 108.330
H4 C1 N6 112.526 H5 N6 C7 112.730
C7 N10 H8 120.286 C7 N10 H9 114.169
H8 N10 H9 116.194

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