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Geometry for C4H6O2 (Crotonic Acid) 1A' CS

1910171554
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ INChIKey=LDHQCZJRKDOVOX-NSCUHMNNSA-N

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0986 -0.3746 0.0000   1.1539 -0.1256 0.0000
C2 0.0000 0.6057 0.0000   -0.2563 -0.5488 0.0000
C3 1.3002 0.2853 0.0000   -1.2988 0.2918 0.0000
C4 2.4208 1.2707 0.0000   -2.7310 -0.1267 0.0000
O5 -0.6819 -1.6654 0.0000   1.3226 1.2203 0.0000
O6 -2.2762 -0.0788 0.0000   2.0956 -0.8919 0.0000
H7 -0.3329 1.6405 0.0000   -0.3927 -1.6272 0.0000
H8 1.5740 -0.7691 0.0000   -1.1006 1.3630 0.0000
H9 2.0599 2.3036 0.0000   -2.8412 -1.2153 0.0000
H10 3.0628 1.1270 0.8791   -3.2519 0.2752 0.8791
H11 3.0628 1.1270 -0.8791   -3.2519 0.2752 -0.8791
H12 -1.4966 -2.1973 0.0000   2.2859 1.3574 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.4724 2.4879 3.8849 1.3564 1.2141 2.1556 2.7016 4.1411 4.5105 4.5105 1.8657
C2 1.4724 1.3391 2.5104 2.3712 2.3769 1.0870 2.0899 2.6694 3.2288 3.2288 3.1775
C3 2.4879 1.3391 1.4922 2.7810 3.5949 2.1222 1.0893 2.1565 2.1419 2.1419 3.7397
C4 3.8849 2.5104 1.4922 4.2716 4.8869 2.7784 2.2085 1.0941 1.0981 1.0981 5.2319
O5 1.3564 2.3712 2.7810 4.2716 2.2492 3.3242 2.4274 4.8239 4.7531 4.7531 0.9730
O6 1.2141 2.3769 3.5949 4.8869 2.2492 2.5947 3.9116 4.9474 5.5435 5.5435 2.2574
H7 2.1556 1.0870 2.1222 2.7784 3.3242 2.5947 3.0728 2.4830 3.5450 3.5450 4.0103
H8 2.7016 2.0899 1.0893 2.2085 2.4274 3.9116 3.0728 3.1108 2.5659 2.5659 3.3865
H9 4.1411 2.6694 2.1565 1.0941 4.8239 4.9474 2.4830 3.1108 1.7785 1.7785 5.7364
H10 4.5105 3.2288 2.1419 1.0981 4.7531 5.5435 3.5450 2.5659 1.7785 1.7583 5.7106
H11 4.5105 3.2288 2.1419 1.0981 4.7531 5.5435 3.5450 2.5659 1.7785 1.7583 5.7106
H12 1.8657 3.1775 3.7397 5.2319 0.9730 2.2574 4.0103 3.3865 5.7364 5.7106 5.7106
Maximum atom distance is 5.7364Å between atoms H9 and H12.
picture of Crotonic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.415 C2 C1 O5 113.850
C2 C1 O6 124.160 C2 C3 C4 124.828
O5 C1 O6 121.991
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 113.909 C1 O5 H12 105.248
C2 C3 H8 118.401 C3 C2 H7 121.677
C3 C4 H9 112.070 C3 C4 H10 110.648
C3 C4 H11 110.648 C4 C3 H8 116.771
H9 C4 H10 108.445 H9 C4 H11 108.445
H10 C4 H11 106.383

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