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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

LSDA/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5375 0.6847 0.1455   -2.4499 0.9514 0.1478
O2 1.2275 -1.3407 -0.0478   -1.3635 -1.2023 -0.0449
C3 0.7524 -0.2053 -0.0154   -0.7700 -0.1240 -0.0143
N4 -0.5927 0.0400 -0.0378   0.5935 -0.0234 -0.0386
H5 1.2287 1.7759 0.4335   -1.0318 1.8972 0.4331
N6 1.5560 0.9151 -0.0047   -1.4496 1.0757 -0.0038
H7 -2.2007 -1.0832 -0.7868   2.0717 -1.3124 -0.7882
H8 -2.0758 -1.0339 1.0093   1.9551 -1.2482 1.0080
H9 -0.8777 -1.9898 0.0489   0.6606 -2.0720 0.0501
C10 -1.4900 -1.0700 0.0656   1.3676 -1.2227 0.0650
H11 -1.2381 1.8046 0.9724   1.4247 1.6633 0.9689
H12 -2.1518 1.3306 -0.4917   2.2807 1.0932 -0.4958
H13 -0.5244 2.0341 -0.6757   0.7373 1.9659 -0.6786
C14 -1.1391 1.3616 -0.0462   1.2777 1.2324 -0.0490
Atom - Atom Distances (Å)
  H1 O2 C3 N4 H5 N6 H7 H8 H9 C10 H11 H12 H13 C14
H1 2.4198 2.0012 3.2011 1.7282 1.0193 5.1425 4.9982 4.3388 4.3939 4.0241 4.7763 3.4454 3.7433
O2 2.4198 1.2312 2.2847 3.1536 2.2800 3.5164 3.4819 2.2051 2.7333 4.1247 4.3304 3.8539 3.5921
C3 2.0012 1.2312 1.3675 2.0866 1.3789 3.1759 3.1201 2.4178 2.4047 2.9963 3.3197 2.6610 2.4564
N4 3.2011 2.2847 1.3675 2.5599 2.3203 2.0996 2.1094 2.0516 1.4311 2.1333 2.0742 2.0947 1.4301
H5 1.7282 3.1536 2.0866 2.5599 1.0199 4.6287 4.3756 4.3319 3.9530 2.5252 3.5330 2.0906 2.4512
N6 1.0193 2.2800 1.3789 2.3203 1.0199 4.3264 4.2446 3.7900 3.6365 3.0908 3.7627 2.4557 2.7321
H7 5.1425 3.5164 3.1759 2.0996 4.6287 4.3264 1.8011 1.8085 1.1099 3.5158 2.4323 3.5412 2.7664
H8 4.9982 3.4819 3.1201 2.1094 4.3756 4.2446 1.8011 1.8088 1.1113 2.9597 2.8017 3.8286 2.7802
H9 4.3388 2.2051 2.4178 2.0516 4.3319 3.7900 1.8085 1.8088 1.1051 3.9218 3.5973 4.1039 3.3629
C10 4.3939 2.7333 2.4047 1.4311 3.9530 3.6365 1.1099 1.1113 1.1051 3.0248 2.5517 3.3343 2.4593
H11 4.0241 4.1247 2.9963 2.1333 2.5252 3.0908 3.5158 2.9597 3.9218 3.0248 1.7897 1.8106 1.1151
H12 4.7763 4.3304 3.3197 2.0742 3.5330 3.7627 2.4323 2.8017 3.5973 2.5517 1.7897 1.7825 1.1068
H13 3.4454 3.8539 2.6610 2.0947 2.0906 2.4557 3.5412 3.8286 4.1039 3.3343 1.8106 1.7825 1.1074
C14 3.7433 3.5921 2.4564 1.4301 2.4512 2.7321 2.7664 2.7802 3.3629 2.4593 1.1151 1.1068 1.1074
Maximum atom distance is 5.1425Å 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 123.000 O2 C3 N6 121.642
C3 N4 C10 118.448 C3 N4 C14 122.803
N4 C3 N6 115.315 C10 N4 C14 118.532
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N6 C3 112.252 H1 N6 H5 115.881
C3 N6 H5 120.142 N4 C10 H7 110.807
N4 C10 H8 111.508 N4 C10 H9 107.281
N4 C14 H11 113.312 N4 C14 H12 109.028
N4 C14 H13 110.634 H7 C10 H8 108.364
H7 C10 H9 109.470 H8 C10 H9 109.388
H11 C14 H12 107.312 H11 C14 H13 109.104
H12 C14 H13 107.220

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