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Geometry for C6H5OH (phenol) 1A' CS

1910171554
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H INChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N

TPSSh/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.9398 0.0000   0.9398 -0.0042 0.0000
C2 -1.2020 0.2318 0.0000   0.2264 -1.2030 0.0000
C3 -1.1856 -1.1609 0.0000   -1.1661 -1.1804 0.0000
C4 0.0203 -1.8534 0.0000   -1.8533 0.0285 0.0000
C5 1.2169 -1.1369 0.0000   -1.1315 1.2219 0.0000
C6 1.2149 0.2518 0.0000   0.2572 1.2138 0.0000
O7 0.0498 2.3036 0.0000   2.3038 0.0396 0.0000
H8 -0.8465 2.6562 0.0000   2.6524 -0.8582 0.0000
H9 -2.1467 0.7671 0.0000   0.7576 -2.1500 0.0000
H10 -2.1248 -1.7020 0.0000   -1.7114 -2.1173 0.0000
H11 0.0304 -2.9361 0.0000   -2.9359 0.0434 0.0000
H12 2.1635 -1.6651 0.0000   -1.6555 2.1708 0.0000
H13 2.1381 0.8176 0.0000   0.8270 2.1345 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13
C1 1.3951 2.4122 2.7933 2.4070 1.3962 1.3647 1.9137 2.1536 3.3903 3.8761 3.3862 2.1416
C2 1.3951 1.3927 2.4170 2.7793 2.4170 2.4207 2.4503 1.0858 2.1426 3.3991 3.8632 3.3911
C3 2.4122 1.3927 1.3906 2.4026 2.7853 3.6781 3.8320 2.1542 1.0840 2.1518 3.3868 3.8680
C4 2.7933 2.4170 1.3906 1.3947 2.4205 4.1571 4.5921 3.4004 2.1505 1.0828 2.1514 3.4087
C5 2.4070 2.7793 2.4026 1.3947 1.3887 3.6331 4.3180 3.8651 3.3892 2.1552 1.0840 2.1607
C6 1.3962 2.4170 2.7853 2.4205 1.3887 2.3595 3.1671 3.4008 3.8692 3.4008 2.1387 1.0828
O7 1.3647 2.4207 3.6781 4.1571 3.6331 2.3595 0.9632 2.6806 4.5578 5.2397 4.4965 2.5631
H8 1.9137 2.4503 3.8320 4.5921 4.3180 3.1671 0.9632 2.2932 4.5417 5.6606 5.2662 3.5055
H9 2.1536 1.0858 2.1542 3.4004 3.8651 3.4008 2.6806 2.2932 2.4692 4.2957 4.9491 4.2851
H10 3.3903 2.1426 1.0840 2.1505 3.3892 3.8692 4.5578 4.5417 2.4692 2.4836 4.2885 4.9519
H11 3.8761 3.3991 2.1518 1.0828 2.1552 3.4008 5.2397 5.6606 4.2957 2.4836 2.4831 4.3049
H12 3.3862 3.8632 3.3868 2.1514 1.0840 2.1387 4.4965 5.2662 4.9491 4.2885 2.4831 2.4828
H13 2.1416 3.3911 3.8680 3.4087 2.1607 1.0828 2.5631 3.5055 4.2851 4.9519 4.3049 2.4828
Maximum atom distance is 5.6606Å between atoms H8 and H11.
picture of phenol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.826 C1 C6 C5 119.608
C2 C1 C6 119.973 C2 C1 O7 122.594
C2 C3 C4 120.544 C3 C4 C5 119.223
C4 C5 C6 120.827 C6 C1 O7 117.433
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 119.957 C1 C6 H13 118.974
C1 O7 H8 109.378 C2 C3 H10 119.271
C3 C2 H9 120.217 C3 C4 H11 120.401
C4 C3 H10 120.185 C4 C5 H12 119.931
C5 C4 H11 120.376 C5 C6 H13 121.418
C6 C5 H12 119.242

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