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Geometry for C6H5CHO (benzaldehyde) 1A' CS

1910171554
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N

B2PLYP=FULLultrafine/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5733 0.0000   0.5309 0.2163 0.0000
C2 -1.0448 -0.3639 0.0000   0.0572 -1.1049 0.0000
C3 -0.7517 -1.7249 0.0000   -1.3138 -1.3469 0.0000
C4 0.5815 -2.1560 0.0000   -2.2160 -0.2749 0.0000
C5 1.6240 -1.2255 0.0000   -1.7477 1.0416 0.0000
C6 1.3323 0.1394 0.0000   -0.3736 1.2864 0.0000
C7 -0.2895 2.0244 0.0000   1.9840 0.4957 0.0000
O8 -1.4109 2.5109 0.0000   2.8577 -0.3593 0.0000
H9 0.6045 2.6784 0.0000   2.2523 1.5704 0.0000
H10 -2.0672 -0.0057 0.0000   0.7747 -1.9165 0.0000
H11 -1.5545 -2.4526 0.0000   -1.6848 -2.3650 0.0000
H12 0.8054 -3.2164 0.0000   -3.2825 -0.4677 0.0000
H13 2.6537 -1.5623 0.0000   -2.4481 1.8681 0.0000
H14 2.1343 0.8708 0.0000   0.0011 2.3051 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4036 2.4180 2.7905 2.4234 1.4012 1.4797 2.3969 2.1902 2.1467 3.4018 3.8743 3.4063 2.1549
C2 1.4036 1.3922 2.4200 2.8045 2.4298 2.5049 2.8981 3.4606 1.0833 2.1499 3.3999 3.8878 3.4104
C3 2.4180 1.3922 1.4011 2.4277 2.7962 3.7777 4.2869 4.6075 2.1648 1.0835 2.1561 3.4093 3.8816
C4 2.7905 2.4200 1.4011 1.3974 2.4150 4.2702 5.0744 4.8344 3.4116 2.1565 1.0838 2.1555 3.4018
C5 2.4234 2.8045 2.4277 1.3974 1.3957 3.7714 4.8137 4.0348 3.8875 3.4072 2.1526 1.0833 2.1575
C6 1.4012 2.4298 2.7962 2.4150 1.3957 2.4867 3.6262 2.6412 3.4025 3.8797 3.3969 2.1545 1.0854
C7 1.4797 2.5049 3.7777 4.2702 3.7714 2.4867 1.2224 1.1077 2.6984 4.6523 5.3539 4.6397 2.6843
O8 2.3969 2.8981 4.2869 5.0744 4.8137 3.6262 1.2224 2.0224 2.6008 4.9656 6.1412 5.7543 3.9062
H9 2.1902 3.4606 4.6075 4.8344 4.0348 2.6412 1.1077 2.0224 3.7871 5.5667 5.8982 4.7099 2.3681
H10 2.1467 1.0833 2.1648 3.4116 3.8875 3.4025 2.6984 2.6008 3.7871 2.5000 4.3081 4.9709 4.2919
H11 3.4018 2.1499 1.0835 2.1565 3.4072 3.8797 4.6523 4.9656 5.5667 2.5000 2.4804 4.3014 4.9651
H12 3.8743 3.3999 2.1561 1.0838 2.1526 3.3969 5.3539 6.1412 5.8982 4.3081 2.4804 2.4803 4.2977
H13 3.4063 3.8878 3.4093 2.1555 1.0833 2.1545 4.6397 5.7543 4.7099 4.9709 4.3014 2.4803 2.4879
H14 2.1549 3.4104 3.8816 3.4018 2.1575 1.0854 2.6843 3.9062 2.3681 4.2919 4.9651 4.2977 2.4879
Maximum atom distance is 6.1412Å between atoms O8 and H12.
picture of benzaldehyde
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 119.738 C1 C6 C5 120.105
C1 C7 O8 124.734 C2 C1 C6 120.069
C2 C1 C7 120.611 C2 C3 C4 120.070
C3 C4 C5 120.335 C4 C5 C6 119.683
C6 C1 C7 119.320
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.797 C1 C6 H14 119.598
C1 C7 H9 114.905 C2 C3 H11 120.032
C3 C2 H10 121.465 C3 C4 H12 119.837
C4 C3 H11 119.898 C4 C5 H13 120.136
C5 C4 H12 119.828 C5 C6 H14 120.297
C6 C5 H13 120.180 O8 C7 H9 120.361

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