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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

TPSSh/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1028   0.1011 -0.0189 0.0000
O2 0.0000 0.0000 1.3261   1.3036 -0.2434 0.0000
N3 0.0000 1.1597 -0.6560   -0.6448 0.1204 1.1597
N4 0.0000 -1.1597 -0.6560   -0.6448 0.1204 -1.1597
C5 -0.2342 2.4371 0.0047   -0.0383 -0.2311 2.4371
C6 0.2342 -2.4371 0.0047   0.0476 0.2294 -2.4371
H7 -0.3476 1.0755 -1.6012   -1.6378 -0.0479 1.0755
H8 0.3476 -1.0755 -1.6012   -1.5102 0.6356 -1.0755
H9 0.2757 3.2326 -0.5436   -0.4838 0.3707 3.2326
H10 -0.2757 -3.2326 -0.5436   -0.5850 -0.1712 -3.2326
H11 0.1781 2.3653 1.0099   1.0254 -0.0102 2.3653
H12 -0.1781 -2.3653 1.0099   0.9601 -0.3604 -2.3653
H13 -1.3011 2.6803 0.0855   -0.1547 -1.2947 2.6803
H14 1.3011 -2.6803 0.0855   0.3228 1.2633 -2.6803
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2233 1.3859 1.3859 2.4503 2.4503 2.0448 2.0448 3.3082 3.3082 2.5395 2.5395 2.9795 2.9795
O2 1.2233 2.2965 2.2965 2.7821 2.7821 3.1379 3.1379 3.7446 3.7446 2.3929 2.3929 3.2274 3.2274
N3 1.3859 2.2965 2.3195 1.4570 3.6645 1.0106 2.4516 2.0942 4.4025 2.0640 3.9029 2.1342 4.1217
N4 1.3859 2.2965 2.3195 3.6645 1.4570 2.4516 1.0106 4.4025 2.0942 3.9029 2.0640 4.1217 2.1342
C5 2.4503 2.7821 1.4570 3.6645 4.8966 2.1085 3.9058 1.0925 5.6963 1.0888 4.9067 1.0972 5.3434
C6 2.4503 2.7821 3.6645 1.4570 4.8966 3.9058 2.1085 5.6963 1.0925 4.9067 1.0888 5.3434 1.0972
H7 2.0448 3.1379 1.0106 2.4516 2.1085 3.9058 2.2605 2.4820 4.4366 2.9593 4.3226 2.5158 4.4350
H8 2.0448 3.1379 2.4516 1.0106 3.9058 2.1085 2.2605 4.4366 2.4820 4.3226 2.9593 4.4350 2.5158
H9 3.3082 3.7446 2.0942 4.4025 1.0925 5.6963 2.4820 4.4366 6.4888 1.7819 5.8272 1.7852 6.0341
H10 3.3082 3.7446 4.4025 2.0942 5.6963 1.0925 4.4366 2.4820 6.4888 5.8272 1.7819 6.0341 1.7852
H11 2.5395 2.3929 2.0640 3.9029 1.0888 4.9067 2.9593 4.3226 1.7819 5.8272 4.7439 1.7726 5.2510
H12 2.5395 2.3929 3.9029 2.0640 4.9067 1.0888 4.3226 2.9593 5.8272 1.7819 4.7439 5.2510 1.7726
H13 2.9795 3.2274 2.1342 4.1217 1.0972 5.3434 2.5158 4.4350 1.7852 6.0341 1.7726 5.2510 5.9588
H14 2.9795 3.2274 4.1217 2.1342 5.3434 1.0972 4.4350 2.5158 6.0341 1.7852 5.2510 1.7726 5.9588
Maximum atom distance is 6.4888Å 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 119.034 C1 N4 C6 119.034
O2 C1 N3 123.196 O2 C1 N4 123.196
N3 C1 N4 113.609
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.249 C1 N4 H8 116.249
N3 C5 H9 109.620 N3 C5 H11 107.453
N3 C5 H13 112.582 N4 C6 H10 109.620
N4 C6 H12 107.453 N4 C6 H14 112.582
C5 N3 H7 116.226 C6 N4 H8 116.226
H9 C5 H11 109.551 H9 C5 H13 109.226
H10 C6 H12 109.551 H10 C6 H14 109.226
H11 C5 H13 108.356 H12 C6 H14 108.356

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