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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/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0967   0.0963 -0.0084 0.0000
O2 0.0000 0.0000 1.3208   1.3157 -0.1153 0.0000
N3 0.0000 1.1599 -0.6533   -0.6508 0.0570 1.1599
N4 0.0000 -1.1599 -0.6533   -0.6508 0.0570 -1.1599
C5 -0.2263 2.4354 0.0090   -0.0108 -0.2262 2.4354
C6 0.2263 -2.4354 0.0090   0.0287 0.2246 -2.4354
H7 -0.3239 1.0847 -1.6053   -1.6275 -0.1825 1.0847
H8 0.3239 -1.0847 -1.6053   -1.5709 0.4628 -1.0847
H9 0.1574 3.2374 -0.6223   -0.6062 0.2111 3.2374
H10 -0.1574 -3.2374 -0.6223   -0.6337 -0.1024 -3.2374
H11 0.3144 2.4292 0.9526   0.9765 0.2301 2.4292
H12 -0.3144 -2.4292 0.9526   0.9215 -0.3964 -2.4292
H13 -1.2852 2.6179 0.2211   0.1080 -1.2996 2.6179
H14 1.2852 -2.6179 0.2211   0.3324 1.2610 -2.6179
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2241 1.3813 1.3813 2.4475 2.4475 2.0441 2.0441 3.3200 3.3200 2.5947 2.5947 2.9190 2.9190
O2 1.2241 2.2897 2.2897 2.7755 2.7755 3.1375 3.1375 3.7790 3.7790 2.4770 2.4770 3.1168 3.1168
N3 1.3813 2.2897 2.3198 1.4549 3.6628 1.0084 2.4596 2.0837 4.4002 2.0710 3.9446 2.1312 4.0851
N4 1.3813 2.2897 2.3198 3.6628 1.4549 2.4596 1.0084 4.4002 2.0837 3.9446 2.0710 4.0851 2.1312
C5 2.4475 2.7755 1.4549 3.6628 4.8919 2.1071 3.9116 1.0903 5.7083 1.0876 4.9561 1.0953 5.2788
C6 2.4475 2.7755 3.6628 1.4549 4.8919 3.9116 2.1071 5.7083 1.0903 4.9561 1.0876 5.2788 1.0953
H7 2.0441 3.1375 1.0084 2.4596 2.1071 3.9116 2.2641 2.4149 4.4356 2.9594 4.3464 2.5711 4.4311
H8 2.0441 3.1375 2.4596 1.0084 3.9116 2.1071 2.2641 4.4356 2.4149 4.3464 2.9594 4.4311 2.5711
H9 3.3200 3.7790 2.0837 4.4002 1.0903 5.7083 2.4149 4.4356 6.4825 1.7771 5.9003 1.7822 6.0223
H10 3.3200 3.7790 4.4002 2.0837 5.7083 1.0903 4.4356 2.4149 6.4825 5.9003 1.7771 6.0223 1.7822
H11 2.5947 2.4770 2.0710 3.9446 1.0876 4.9561 2.9594 4.3464 1.7771 5.9003 4.8990 1.7691 5.1914
H12 2.5947 2.4770 3.9446 2.0710 4.9561 1.0876 4.3464 2.9594 5.9003 1.7771 4.8990 5.1914 1.7691
H13 2.9190 3.1168 2.1312 4.0851 1.0953 5.2788 2.5711 4.4311 1.7822 6.0223 1.7691 5.1914 5.8327
H14 2.9190 3.1168 4.0851 2.1312 5.2788 1.0953 4.4311 2.5711 6.0223 1.7822 5.1914 1.7691 5.8327
Maximum atom distance is 6.4825Å 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 119.275 C1 N4 C6 119.275
O2 C1 N3 122.888 O2 C1 N4 122.888
N3 C1 N4 114.224
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.745 C1 N4 H8 116.745
N3 C5 H9 109.059 N3 C5 H11 108.219
N3 C5 H13 112.614 N4 C6 H10 109.059
N4 C6 H12 108.219 N4 C6 H14 112.614
C5 N3 H7 116.435 C6 N4 H8 116.435
H9 C5 H11 109.368 H9 C5 H13 109.255
H10 C6 H12 109.368 H10 C6 H14 109.255
H11 C5 H13 108.277 H12 C6 H14 108.277

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