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Geometry for C6H6O (2,5-Cyclohexadienone) 1A1 C2V

1910171554
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2 INChIKey=WGHKKEJHRMUKDK-UHFFFAOYSA-N

MP2=FULL/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1089   1.1089 0.0000 0.0000
C2 0.0000 0.0000 -1.8185   -1.8185 0.0000 0.0000
C3 0.0000 1.2457 0.3308   0.3308 1.2457 0.0000
C4 0.0000 -1.2457 0.3308   0.3308 -1.2457 0.0000
C5 0.0000 1.2472 -1.0087   -1.0087 1.2472 0.0000
C6 0.0000 -1.2472 -1.0087   -1.0087 -1.2472 0.0000
O7 0.0000 0.0000 2.3330   2.3330 0.0000 0.0000
H8 0.0000 2.1643 0.9030   0.9030 2.1643 0.0000
H9 0.0000 -2.1643 0.9030   0.9030 -2.1643 0.0000
H10 0.0000 2.1869 -1.5496   -1.5496 2.1869 0.0000
H11 0.0000 -2.1869 -1.5496   -1.5496 -2.1869 0.0000
H12 0.8671 0.0000 -2.4892   -2.4892 0.0000 0.8671
H13 -0.8671 0.0000 -2.4892   -2.4892 0.0000 -0.8671
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9274 1.4687 1.4687 2.4575 2.4575 1.2241 2.1740 2.1740 3.4424 3.4424 3.7011 3.7011
C2 2.9274 2.4842 2.4842 1.4870 1.4870 4.1515 3.4772 3.4772 2.2033 2.2033 1.0962 1.0962
C3 1.4687 2.4842 2.4913 1.3394 2.8299 2.3580 1.0823 3.4576 2.1028 3.9138 3.2025 3.2025
C4 1.4687 2.4842 2.4913 2.8299 1.3394 2.3580 3.4576 1.0823 3.9138 2.1028 3.2025 3.2025
C5 2.4575 1.4870 1.3394 2.8299 2.4944 3.5668 2.1203 3.9106 1.0843 3.4764 2.1212 2.1212
C6 2.4575 1.4870 2.8299 1.3394 2.4944 3.5668 3.9106 2.1203 3.4764 1.0843 2.1212 2.1212
O7 1.2241 4.1515 2.3580 2.3580 3.5668 3.5668 2.5940 2.5940 4.4561 4.4561 4.8996 4.8996
H8 2.1740 3.4772 1.0823 3.4576 2.1203 3.9106 2.5940 4.3285 2.4527 4.9948 4.1163 4.1163
H9 2.1740 3.4772 3.4576 1.0823 3.9106 2.1203 2.5940 4.3285 4.9948 2.4527 4.1163 4.1163
H10 3.4424 2.2033 2.1028 3.9138 1.0843 3.4764 4.4561 2.4527 4.9948 4.3737 2.5332 2.5332
H11 3.4424 2.2033 3.9138 2.1028 3.4764 1.0843 4.4561 4.9948 2.4527 4.3737 2.5332 2.5332
H12 3.7011 1.0962 3.2025 3.2025 2.1212 2.1212 4.8996 4.1163 4.1163 2.5332 2.5332 1.7342
H13 3.7011 1.0962 3.2025 3.2025 2.1212 2.1212 4.8996 4.1163 4.1163 2.5332 2.5332 1.7342
Maximum atom distance is 4.9948Å between atoms H8 and H11.
picture of 2,5-Cyclohexadienone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 C5 122.057 C1 C4 C6 122.057
C2 C5 C3 122.932 C2 C6 C4 122.932
C3 C1 C4 116.017 C3 C1 O7 121.991
C4 C1 O7 121.991 C5 C2 C6 114.005
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.087 C1 C4 H9 116.087
C2 C5 H10 117.075 C2 C6 H11 117.075
C3 C5 H10 119.993 C4 C6 H11 119.993
C5 C2 H12 109.464 C5 C2 H13 109.464
C5 C3 H8 121.856 C6 C2 H12 109.464
C6 C2 H13 109.464 C6 C4 H9 121.856
H12 C2 H13 104.552

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