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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

B3LYPultrafine/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5706 0.0000   0.5295 -0.2125 0.0000
C2 -1.0417 -0.3623 0.0000   -0.7242 -0.8319 0.0000
C3 -0.7550 -1.7172 0.0000   -1.8748 -0.0612 0.0000
C4 0.5709 -2.1502 0.0000   -1.7829 1.3306 0.0000
C5 1.6109 -1.2274 0.0000   -0.5392 1.9522 0.0000
C6 1.3242 0.1315 0.0000   0.6152 1.1800 0.0000
C7 -0.2841 2.0212 0.0000   1.7700 -1.0164 0.0000
O8 -1.3881 2.5122 0.0000   1.8145 -2.2238 0.0000
H9 0.6187 2.6658 0.0000   2.7044 -0.4186 0.0000
H10 -2.0617 -0.0026 0.0000   -0.7703 -1.9124 0.0000
H11 -1.5588 -2.4413 0.0000   -2.8462 -0.5374 0.0000
H12 0.7909 -3.2097 0.0000   -2.6843 1.9294 0.0000
H13 2.6380 -1.5668 0.0000   -0.4716 3.0318 0.0000
H14 2.1268 0.8595 0.0000   1.5897 1.6537 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.3984 2.4091 2.7800 2.4141 1.3951 1.4782 2.3868 2.1847 2.1399 3.3913 3.8621 3.3952 2.1463
C2 1.3984 1.3849 2.4077 2.7902 2.4169 2.5010 2.8953 3.4534 1.0815 2.1424 3.3862 3.8719 3.3959
C3 2.4091 1.3849 1.3948 2.4161 2.7822 3.7679 4.2765 4.5932 2.1557 1.0819 2.1489 3.3964 3.8657
C4 2.7800 2.4077 1.3948 1.3904 2.4028 4.2581 5.0572 4.8162 3.3974 2.1494 1.0822 2.1479 3.3880
C5 2.4141 2.7902 2.4161 1.3904 1.3888 3.7610 4.7936 4.0177 3.8715 3.3942 2.1452 1.0817 2.1497
C6 1.3951 2.4169 2.7822 2.4028 1.3888 2.4815 3.6089 2.6307 3.3885 3.8640 3.3835 2.1472 1.0836
C7 1.4782 2.5010 3.7679 4.2581 3.7610 2.4815 1.2082 1.1093 2.6937 4.6410 5.3403 4.6274 2.6762
O8 2.3868 2.8953 4.2765 5.0572 4.7936 3.6089 1.2082 2.0126 2.6035 4.9565 6.1228 5.7313 3.8840
H9 2.1847 3.4534 4.5932 4.8162 4.0177 2.6307 1.1093 2.0126 3.7822 5.5519 5.8780 4.6896 2.3532
H10 2.1399 1.0815 2.1557 3.3974 3.8715 3.3885 2.6937 2.6035 3.7822 2.4900 4.2922 4.9532 4.2763
H11 3.3913 2.1424 1.0819 2.1494 3.3942 3.8640 4.6410 4.9565 5.5519 2.4900 2.4722 4.2869 4.9476
H12 3.8621 3.3862 2.1489 1.0822 2.1452 3.3835 5.3403 6.1228 5.8780 4.2922 2.4722 2.4720 4.2828
H13 3.3952 3.8719 3.3964 2.1479 1.0817 2.1472 4.6274 5.7313 4.6896 4.9532 4.2869 2.4720 2.4795
H14 2.1463 3.3959 3.8657 3.3880 2.1497 1.0836 2.6762 3.8840 2.3532 4.2763 4.9476 4.2828 2.4795
Maximum atom distance is 6.1228Å 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 119.894 C1 C6 C5 120.260
C1 C7 O8 125.058 C2 C1 C6 119.812
C2 C1 C7 120.762 C2 C3 C4 120.036
C3 C4 C5 120.334 C4 C5 C6 119.664
C6 C1 C7 119.426
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.734 C1 C6 H14 119.448
C1 C7 H9 114.444 C2 C3 H11 120.068
C3 C2 H10 121.372 C3 C4 H12 119.821
C4 C3 H11 119.896 C4 C5 H13 120.136
C5 C4 H12 119.845 C5 C6 H14 120.292
C6 C5 H13 120.201 O8 C7 H9 120.498

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