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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

B3PW91/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1077   1.1077 0.0000 0.0000
C2 0.0000 0.0000 -1.8103   -1.8103 0.0000 0.0000
C3 0.0000 1.2495 0.3288   0.3288 1.2495 0.0000
C4 0.0000 -1.2495 0.3288   0.3288 -1.2495 0.0000
C5 0.0000 1.2497 -1.0058   -1.0058 1.2497 0.0000
C6 0.0000 -1.2497 -1.0058   -1.0058 -1.2497 0.0000
O7 0.0000 0.0000 2.3277   2.3277 0.0000 0.0000
H8 0.0000 2.1688 0.9020   0.9020 2.1688 0.0000
H9 0.0000 -2.1688 0.9020   0.9020 -2.1688 0.0000
H10 0.0000 2.1876 -1.5523   -1.5523 2.1876 0.0000
H11 0.0000 -2.1876 -1.5523   -1.5523 -2.1876 0.0000
H12 0.8637 0.0000 -2.4906   -2.4906 0.0000 0.8637
H13 -0.8637 0.0000 -2.4906   -2.4906 0.0000 -0.8637
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 2.9180 1.4725 1.4725 2.4553 2.4553 1.2200 2.1786 2.1786 3.4440 3.4440 3.7005 3.7005
C2 2.9180 2.4773 2.4773 1.4863 1.4863 4.1380 3.4728 3.4728 2.2028 2.2028 1.0994 1.0994
C3 1.4725 2.4773 2.4991 1.3345 2.8332 2.3573 1.0834 3.4661 2.1020 3.9182 3.2025 3.2025
C4 1.4725 2.4773 2.4991 2.8332 1.3345 2.3573 3.4661 1.0834 3.9182 2.1020 3.2025 3.2025
C5 2.4553 1.4863 1.3345 2.8332 2.4993 3.5600 2.1176 3.9148 1.0855 3.4804 2.1242 2.1242
C6 2.4553 1.4863 2.8332 1.3345 2.4993 3.5600 3.9148 2.1176 3.4804 1.0855 2.1242 2.1242
O7 1.2200 4.1380 2.3573 2.3573 3.5600 3.5600 2.5955 2.5955 4.4542 4.4542 4.8951 4.8951
H8 2.1786 3.4728 1.0834 3.4661 2.1176 3.9148 2.5955 4.3377 2.4543 5.0002 4.1182 4.1182
H9 2.1786 3.4728 3.4661 1.0834 3.9148 2.1176 2.5955 4.3377 5.0002 2.4543 4.1182 4.1182
H10 3.4440 2.2028 2.1020 3.9182 1.0855 3.4804 4.4542 2.4543 5.0002 4.3752 2.5322 2.5322
H11 3.4440 2.2028 3.9182 2.1020 3.4804 1.0855 4.4542 5.0002 2.4543 4.3752 2.5322 2.5322
H12 3.7005 1.0994 3.2025 3.2025 2.1242 2.1242 4.8951 4.1182 4.1182 2.5322 2.5322 1.7274
H13 3.7005 1.0994 3.2025 3.2025 2.1242 2.1242 4.8951 4.1182 4.1182 2.5322 2.5322 1.7274
Maximum atom distance is 5.0002Å 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 121.945 C1 C4 C6 121.945
C2 C5 C3 122.770 C2 C6 C4 122.770
C3 C1 C4 116.121 C3 C1 O7 121.940
C4 C1 O7 121.940 C5 C2 C6 114.450
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H8 116.116 C1 C4 H9 116.116
C2 C5 H10 116.997 C2 C6 H11 116.997
C3 C5 H10 120.234 C4 C6 H11 120.234
C5 C2 H12 109.570 C5 C2 H13 109.570
C5 C3 H8 121.939 C6 C2 H12 109.570
C6 C2 H13 109.570 C6 C4 H9 121.939
H12 C2 H13 103.549

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