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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

CCSD/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5758 0.0000   0.5310 -0.2226 0.0000
C2 -1.0522 -0.3651 0.0000   -0.7436 -0.8292 0.0000
C3 -0.7572 -1.7358 0.0000   -1.8936 -0.0272 0.0000
C4 0.5854 -2.1701 0.0000   -1.7749 1.3790 0.0000
C5 1.6342 -1.2338 0.0000   -0.5059 1.9841 0.0000
C6 1.3387 0.1418 0.0000   0.6484 1.1797 0.0000
C7 -0.2936 2.0417 0.0000   1.7694 -1.0602 0.0000
O8 -1.4149 2.5226 0.0000   1.7793 -2.2803 0.0000
H9 0.6068 2.7022 0.0000   2.7266 -0.4852 0.0000
H10 -2.0849 -0.0055 0.0000   -0.8112 -1.9207 0.0000
H11 -1.5677 -2.4708 0.0000   -2.8848 -0.4905 0.0000
H12 0.8112 -3.2410 0.0000   -2.6753 2.0012 0.0000
H13 2.6741 -1.5732 0.0000   -0.4169 3.0744 0.0000
H14 2.1483 0.8801 0.0000   1.6423 1.6409 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 C7 O8 H9 H10 H11 H12 H13 H14
C1 1.4115 2.4325 2.8075 2.4382 1.4072 1.4951 2.4067 2.2113 2.1645 3.4263 3.9020 3.4306 2.1697
C2 1.4115 1.4021 2.4371 2.8233 2.4440 2.5236 2.9105 3.4872 1.0936 2.1679 3.4268 3.9172 3.4342
C3 2.4325 1.4021 1.4111 2.4436 2.8139 3.8059 4.3090 4.6429 2.1810 1.0941 2.1738 3.4352 3.9097
C4 2.8075 2.4371 1.4111 1.4059 2.4315 4.3025 5.1012 4.8723 3.4375 2.1741 1.0945 2.1723 3.4273
C5 2.4382 2.8233 2.4436 1.4059 1.4069 3.8007 4.8381 4.0678 3.9167 3.4326 2.1694 1.0939 2.1755
C6 1.4072 2.4440 2.8139 2.4315 1.4069 2.5048 3.6401 2.6629 3.4268 3.9081 3.4237 2.1736 1.0957
C7 1.4951 2.5236 3.8059 4.3025 3.8007 2.5048 1.2201 1.1166 2.7203 4.6890 5.3970 4.6771 2.7041
O8 2.4067 2.9105 4.3090 5.1012 4.8381 3.6401 1.2201 2.0297 2.6154 4.9958 6.1786 5.7876 3.9236
H9 2.2113 3.4872 4.6429 4.8723 4.0678 2.6629 1.1166 2.0297 3.8180 5.6115 5.9467 4.7490 2.3866
H10 2.1645 1.0936 2.1810 3.4375 3.9167 3.4268 2.7203 2.6154 3.8180 2.5190 4.3423 5.0106 4.3249
H11 3.4263 2.1679 1.0941 2.1741 3.4326 3.9081 4.6890 4.9958 5.6115 2.5190 2.5005 4.3358 5.0038
H12 3.9020 3.4268 2.1738 1.0945 2.1694 3.4237 5.3970 6.1786 5.9467 4.3423 2.5005 2.5004 4.3326
H13 3.4306 3.9172 3.4352 2.1723 1.0939 2.1736 4.6771 5.7876 4.7490 5.0106 4.3358 2.5004 2.5091
H14 2.1697 3.4342 3.9097 3.4273 2.1755 1.0957 2.7041 3.9236 2.3866 4.3249 5.0038 4.3326 2.5091
Maximum atom distance is 6.1786Å 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 119.661 C1 C6 C5 120.087
C1 C7 O8 124.535 C2 C1 C6 120.234
C2 C1 C7 120.481 C2 C3 C4 120.064
C3 C4 C5 120.322 C4 C5 C6 119.632
C6 C1 C7 119.286
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 118.997 C1 C6 H14 119.675
C1 C7 H9 114.936 C2 C3 H11 120.060
C3 C2 H10 121.342 C3 C4 H12 119.826
C4 C3 H11 119.876 C4 C5 H13 120.164
C5 C4 H12 119.852 C5 C6 H14 120.237
C6 C5 H13 120.204 O8 C7 H9 120.529

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