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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

MP2/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0889   0.0000 0.0889 0.0000
O2 0.0000 0.0000 1.3195   0.0000 1.3195 0.0000
N3 0.0000 1.1597 -0.6738   1.1551 -0.6738 0.1027
N4 0.0000 -1.1597 -0.6738   -1.1551 -0.6738 -0.1027
C5 -0.2461 2.4146 0.0232   2.4269 0.0232 -0.0313
C6 0.2461 -2.4146 0.0232   -2.4269 0.0232 0.0313
H7 -0.4550 1.0714 -1.5755   1.1075 -1.5755 -0.3583
H8 0.4550 -1.0714 -1.5755   -1.1075 -1.5755 0.3583
H9 -0.0439 3.2387 -0.6634   3.2299 -0.6634 0.2430
H10 0.0439 -3.2387 -0.6634   -3.2299 -0.6634 -0.2430
H11 0.4356 2.4779 0.8699   2.4296 0.8699 0.6533
H12 -0.4356 -2.4779 0.8699   -2.4296 0.8699 -0.6533
H13 -1.2712 2.4980 0.4021   2.6008 0.4021 -1.0450
H14 1.2712 -2.4980 0.4021   -2.6008 0.4021 1.0450
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2306 1.3880 1.3880 2.4280 2.4280 2.0310 2.0310 3.3252 3.3252 2.6344 2.6344 2.8203 2.8203
O2 1.2306 2.3061 2.3061 2.7516 2.7516 3.1202 3.1202 3.7978 3.7978 2.5558 2.5558 2.9492 2.9492
N3 1.3880 2.3061 2.3193 1.4564 3.6499 1.0138 2.4490 2.0796 4.3986 2.0762 3.9755 2.1365 4.0190
N4 1.3880 2.3061 2.3193 3.6499 1.4564 2.4490 1.0138 4.3986 2.0796 3.9755 2.0762 4.0190 2.1365
C5 2.4280 2.7516 1.4564 3.6499 4.8543 2.0985 3.8987 1.0915 5.7023 1.0889 4.9689 1.0961 5.1556
C6 2.4280 2.7516 3.6499 1.4564 4.8543 3.8987 2.0985 5.7023 1.0915 4.9689 1.0889 5.1556 1.0961
H7 2.0310 3.1202 1.0138 2.4490 2.0985 3.8987 2.3280 2.3871 4.4338 2.9583 4.3102 2.5715 4.4307
H8 2.0310 3.1202 2.4490 1.0138 3.8987 2.0985 2.3280 4.4338 2.3871 4.3102 2.9583 4.4307 2.5715
H9 3.3252 3.7978 2.0796 4.3986 1.0915 5.7023 2.3871 4.4338 6.4781 1.7776 5.9317 1.7861 5.9813
H10 3.3252 3.7978 4.3986 2.0796 5.7023 1.0915 4.4338 2.3871 6.4781 5.9317 1.7776 5.9813 1.7861
H11 2.6344 2.5558 2.0762 3.9755 1.0889 4.9689 2.9583 4.3102 1.7776 5.9317 5.0318 1.7699 5.0673
H12 2.6344 2.5558 3.9755 2.0762 4.9689 1.0889 4.3102 2.9583 5.9317 1.7776 5.0318 5.0673 1.7699
H13 2.8203 2.9492 2.1365 4.0190 1.0961 5.1556 2.5715 4.4307 1.7861 5.9813 1.7699 5.0673 5.6058
H14 2.8203 2.9492 4.0190 2.1365 5.1556 1.0961 4.4307 2.5715 5.9813 1.7861 5.0673 1.7699 5.6058
Maximum atom distance is 6.4781Å 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 117.192 C1 N4 C6 117.192
O2 C1 N3 123.331 O2 C1 N4 123.331
N3 C1 N4 113.338
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 114.580 C1 N4 H8 114.580
N3 C5 H9 108.559 N3 C5 H11 108.446
N3 C5 H13 112.896 N4 C6 H10 108.559
N4 C6 H12 108.446 N4 C6 H14 112.896
C5 N3 H7 115.138 C6 N4 H8 115.138
H9 C5 H11 109.224 H9 C5 H13 109.464
H10 C6 H12 109.224 H10 C6 H14 109.464
H11 C5 H13 108.196 H12 C6 H14 108.196

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