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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

QCISD/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0930   0.0000 0.0930 0.0000
O2 0.0000 0.0000 1.3106   0.0000 1.3106 0.0000
N3 0.0000 1.1590 -0.6685   1.1529 -0.6685 0.1187
N4 0.0000 -1.1590 -0.6685   -1.1529 -0.6685 -0.1187
C5 -0.2863 2.4111 0.0217   2.4277 0.0217 -0.0378
C6 0.2863 -2.4111 0.0217   -2.4277 0.0217 0.0378
H7 -0.4559 1.0602 -1.5624   1.1013 -1.5624 -0.3449
H8 0.4559 -1.0602 -1.5624   -1.1013 -1.5624 0.3449
H9 -0.1450 3.2321 -0.6811   3.2300 -0.6811 0.1868
H10 0.1450 -3.2321 -0.6811   -3.2300 -0.6811 -0.1868
H11 0.4112 2.5284 0.8480   2.4730 0.8480 0.6680
H12 -0.4112 -2.5284 0.8480   -2.4730 0.8480 -0.6680
H13 -1.3033 2.4467 0.4236   2.5673 0.4236 -1.0459
H14 1.3033 -2.4467 0.4236   -2.5673 0.4236 1.0459
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2177 1.3868 1.3868 2.4291 2.4291 2.0180 2.0180 3.3267 3.3267 2.6706 2.6706 2.7918 2.7918
O2 1.2177 2.2935 2.2935 2.7490 2.7490 3.0962 3.0962 3.7993 3.7993 2.6030 2.6030 2.9106 2.9106
N3 1.3868 2.2935 2.3181 1.4580 3.6475 1.0084 2.4356 2.0782 4.3936 2.0842 4.0082 2.1329 3.9866
N4 1.3868 2.2935 2.3181 3.6475 1.4580 2.4356 1.0084 4.3936 2.0782 4.0082 2.0842 3.9866 2.1329
C5 2.4291 2.7490 1.4580 3.6475 4.8560 2.0888 3.8871 1.0900 5.7031 1.0877 5.0097 1.0942 5.1270
C6 2.4291 2.7490 3.6475 1.4580 4.8560 3.8871 2.0888 5.7031 1.0900 5.0097 1.0877 5.1270 1.0942
H7 2.0180 3.0962 1.0084 2.4356 2.0888 3.8871 2.3081 2.3645 4.4229 2.9526 4.3232 2.5661 4.3975
H8 2.0180 3.0962 2.4356 1.0084 3.8871 2.0888 2.3081 4.4229 2.3645 4.3232 2.9526 4.3975 2.5661
H9 3.3267 3.7993 2.0782 4.3936 1.0900 5.7031 2.3645 4.4229 6.4708 1.7728 5.9660 1.7830 5.9638
H10 3.3267 3.7993 4.3936 2.0782 5.7031 1.0900 4.4229 2.3645 6.4708 5.9660 1.7728 5.9638 1.7830
H11 2.6706 2.6030 2.0842 4.0082 1.0877 5.0097 2.9526 4.3232 1.7728 5.9660 5.1232 1.7681 5.0722
H12 2.6706 2.6030 4.0082 2.0842 5.0097 1.0877 4.3232 2.9526 5.9660 1.7728 5.1232 5.0722 1.7681
H13 2.7918 2.9106 2.1329 3.9866 1.0942 5.1270 2.5661 4.3975 1.7830 5.9638 1.7681 5.0722 5.5444
H14 2.7918 2.9106 3.9866 2.1329 5.1270 1.0942 4.3975 2.5661 5.9638 1.7830 5.0722 1.7681 5.5444
Maximum atom distance is 6.4708Å 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 117.245 C1 N4 C6 117.245
O2 C1 N3 123.303 O2 C1 N4 123.303
N3 C1 N4 113.393
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 113.882 C1 N4 H8 113.882
N3 C5 H9 108.436 N3 C5 H11 109.048
N3 C5 H13 112.601 N4 C6 H10 108.436
N4 C6 H12 109.048 N4 C6 H14 112.601
C5 N3 H7 114.522 C6 N4 H8 114.522
H9 C5 H11 108.999 H9 C5 H13 109.438
H10 C6 H12 108.999 H10 C6 H14 109.438
H11 C5 H13 108.262 H12 C6 H14 108.262

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