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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

B3LYP/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0936   0.0936 0.0001 0.0000
O2 0.0000 0.0000 1.3216   1.3216 0.0012 0.0000
N3 0.0000 1.1644 -0.6559   -0.6559 -0.0006 1.1644
N4 0.0000 -1.1644 -0.6559   -0.6559 -0.0006 -1.1644
C5 -0.2086 2.4423 0.0117   0.0119 -0.2086 2.4423
C6 0.2086 -2.4423 0.0117   0.0116 0.2086 -2.4423
H7 -0.3430 1.0918 -1.6041   -1.6038 -0.3445 1.0918
H8 0.3430 -1.0918 -1.6041   -1.6044 0.3416 -1.0918
H9 0.0539 3.2499 -0.6820   -0.6821 0.0533 3.2499
H10 -0.0539 -3.2499 -0.6820   -0.6820 -0.0546 -3.2499
H11 0.4460 2.4968 0.8874   0.8870 0.4468 2.4968
H12 -0.4460 -2.4968 0.8874   0.8878 -0.4452 -2.4968
H13 -1.2472 2.5802 0.3526   0.3537 -1.2469 2.5802
H14 1.2472 -2.5802 0.3526   0.3515 1.2476 -2.5802
Atom - Atom Distances (Å)
  C1 O2 N3 N4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.2280 1.3848 1.3848 2.4525 2.4525 2.0474 2.0474 3.3416 3.3416 2.6577 2.6577 2.8775 2.8775
O2 1.2280 2.2948 2.2948 2.7792 2.7792 3.1415 3.1415 3.8183 3.8183 2.5733 2.5733 3.0252 3.0252
N3 1.3848 2.2948 2.3288 1.4568 3.6739 1.0109 2.4712 2.0864 4.4147 2.0871 3.9981 2.1394 4.0736
N4 1.3848 2.2948 2.3288 3.6739 1.4568 2.4712 1.0109 4.4147 2.0864 3.9981 2.0871 4.0736 2.1394
C5 2.4525 2.7792 1.4568 3.6739 4.9024 2.1102 3.9249 1.0966 5.7364 1.0947 5.0217 1.1018 5.2403
C6 2.4525 2.7792 3.6739 1.4568 4.9024 3.9249 2.1102 5.7364 1.0966 5.0217 1.0947 5.2403 1.1018
H7 2.0474 3.1415 1.0109 2.4712 2.1102 3.9249 2.2888 2.3802 4.4479 2.9672 4.3699 2.6195 4.4543
H8 2.0474 3.1415 2.4712 1.0109 3.9249 2.1102 2.2888 4.4479 2.3802 4.3699 2.9672 4.4543 2.6195
H9 3.3416 3.8183 2.0864 4.4147 1.0966 5.7364 2.3802 4.4479 6.5007 1.7843 5.9781 1.7922 6.0402
H10 3.3416 3.8183 4.4147 2.0864 5.7364 1.0966 4.4479 2.3802 6.5007 5.9781 1.7843 6.0402 1.7922
H11 2.6577 2.5733 2.0871 3.9981 1.0947 5.0217 2.9672 4.3699 1.7843 5.9781 5.0727 1.7777 5.1676
H12 2.6577 2.5733 3.9981 2.0871 5.0217 1.0947 4.3699 2.9672 5.9781 1.7843 5.0727 5.1676 1.7777
H13 2.8775 3.0252 2.1394 4.0736 1.1018 5.2403 2.6195 4.4543 1.7922 6.0402 1.7777 5.1676 5.7316
H14 2.8775 3.0252 4.0736 2.1394 5.2403 1.1018 4.4543 2.6195 6.0402 1.7922 5.1676 1.7777 5.7316
Maximum atom distance is 6.5007Å 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 119.309 C1 N4 C6 119.309
O2 C1 N3 122.769 O2 C1 N4 122.769
N3 C1 N4 114.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H7 116.568 C1 N4 H8 116.568
N3 C5 H9 108.771 N3 C5 H11 108.944
N3 C5 H13 112.740 N4 C6 H10 108.771
N4 C6 H12 108.944 N4 C6 H14 112.740
C5 N3 H7 116.377 C6 N4 H8 116.377
H9 C5 H11 109.036 H9 C5 H13 109.225
H10 C6 H12 109.036 H10 C6 H14 109.225
H11 C5 H13 108.064 H12 C6 H14 108.064

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