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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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(T)/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5769 |
0.0000 |
|
0.5346 |
-0.2169 |
0.0000 |
C2 |
-1.0378 |
-0.3723 |
0.0000 |
|
-0.7351 |
-0.8217 |
0.0000 |
C3 |
-0.7287 |
-1.7343 |
0.0000 |
|
-1.8810 |
-0.0233 |
0.0000 |
C4 |
0.6131 |
-2.1512 |
0.0000 |
|
-1.7630 |
1.3768 |
0.0000 |
C5 |
1.6477 |
-1.2062 |
0.0000 |
|
-0.4984 |
1.9803 |
0.0000 |
C6 |
1.3399 |
0.1603 |
0.0000 |
|
0.6522 |
1.1814 |
0.0000 |
C7 |
-0.3229 |
2.0276 |
0.0000 |
|
1.7576 |
-1.0614 |
0.0000 |
O8 |
-1.4630 |
2.4780 |
0.0000 |
|
1.7464 |
-2.2871 |
0.0000 |
H9 |
0.5557 |
2.7118 |
0.0000 |
|
2.7218 |
-0.5044 |
0.0000 |
H10 |
-2.0698 |
-0.0214 |
0.0000 |
|
-0.7979 |
-1.9100 |
0.0000 |
H11 |
-1.5287 |
-2.4755 |
0.0000 |
|
-2.8686 |
-0.4861 |
0.0000 |
H12 |
0.8505 |
-3.2159 |
0.0000 |
|
-2.6604 |
1.9969 |
0.0000 |
H13 |
2.6881 |
-1.5327 |
0.0000 |
|
-0.4099 |
3.0672 |
0.0000 |
H14 |
2.1397 |
0.9049 |
0.0000 |
|
1.6428 |
1.6426 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.4064 |
2.4234 |
2.7962 |
2.4278 |
1.4032 |
1.4862 |
2.3988 |
2.2060 |
2.1546 |
3.4138 |
3.8870 |
3.4171 |
2.1647 |
C2 |
1.4064 |
|
1.3966 |
2.4269 |
2.8120 |
2.4366 |
2.5042 |
2.8819 |
3.4715 |
1.0900 |
2.1597 |
3.4134 |
3.9024 |
3.4245 |
C3 |
2.4234 |
1.3966 |
|
1.4050 |
2.4343 |
2.8051 |
3.7838 |
4.2759 |
4.6279 |
2.1755 |
1.0906 |
2.1653 |
3.4227 |
3.8978 |
C4 |
2.7962 |
2.4269 |
1.4050 |
|
1.4012 |
2.4230 |
4.2824 |
5.0734 |
4.8633 |
3.4255 |
2.1663 |
1.0908 |
2.1652 |
3.4161 |
C5 |
2.4278 |
2.8120 |
2.4343 |
1.4012 |
|
1.4007 |
3.7869 |
4.8218 |
4.0673 |
3.9017 |
3.4207 |
2.1620 |
1.0905 |
2.1676 |
C6 |
1.4032 |
2.4366 |
2.8051 |
2.4230 |
1.4007 |
| 2.5004 |
3.6370 |
2.6693 |
3.4146 |
3.8957 |
3.4114 |
2.1643 |
1.0927 |
C7 |
1.4862 |
2.5042 |
3.7838 |
4.2824 |
3.7869 |
2.5004 |
|
1.2258 |
1.1136 |
2.6926 |
4.6618 |
5.3732 |
4.6629 |
2.7065 |
O8 |
2.3988 |
2.8819 |
4.2759 |
5.0734 |
4.8218 |
3.6370 |
1.2258 |
| 2.0322 |
2.5720 |
4.9539 |
6.1459 |
5.7722 |
3.9311 |
H9 |
2.2060 |
3.4715 |
4.6279 |
4.8633 |
4.0673 |
2.6693 |
1.1136 |
2.0322 |
| 3.7900 |
5.5904 |
5.9350 |
4.7501 |
2.4029 |
H10 |
2.1546 |
1.0900 |
2.1755 |
3.4255 |
3.9017 |
3.4146 |
2.6926 |
2.5720 |
3.7900 |
| 2.5130 |
4.3281 |
4.9922 |
4.3102 |
H11 |
3.4138 |
2.1597 |
1.0906 |
2.1663 |
3.4207 |
3.8957 |
4.6618 |
4.9539 |
5.5904 |
2.5130 |
| 2.4917 |
4.3210 |
4.9884 |
H12 |
3.8870 |
3.4134 |
2.1653 |
1.0908 |
2.1620 |
3.4114 |
5.3732 |
6.1459 |
5.9350 |
4.3281 |
2.4917 |
| 2.4920 |
4.3177 |
H13 |
3.4171 |
3.9024 |
3.4227 |
2.1652 |
1.0905 |
2.1643 |
4.6629 |
5.7722 |
4.7501 |
4.9922 |
4.3210 |
2.4920 |
| 2.4986 |
H14 |
2.1647 |
3.4245 |
3.8978 |
3.4161 |
2.1676 |
1.0927 |
2.7065 |
3.9311 |
2.4029 |
4.3102 |
4.9884 |
4.3177 |
2.4986 |
|
Maximum atom distance is 6.1459Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.662 |
|
C1 |
C6 |
C5 |
119.966 |
C1 |
C7 |
O8 |
124.105 |
|
C2 |
C1 |
C6 |
120.278 |
C2 |
C1 |
C7 |
119.900 |
|
C2 |
C3 |
C4 |
120.045 |
C3 |
C4 |
C5 |
120.333 |
|
C4 |
C5 |
C6 |
119.716 |
C6 |
C1 |
C7 |
119.821 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.771 |
|
C1 |
C6 |
H14 |
119.773 |
C1 |
C7 |
H9 |
115.358 |
|
C2 |
C3 |
H11 |
120.022 |
C3 |
C2 |
H10 |
121.567 |
|
C3 |
C4 |
H12 |
119.824 |
C4 |
C3 |
H11 |
119.933 |
|
C4 |
C5 |
H13 |
120.165 |
C5 |
C4 |
H12 |
119.843 |
|
C5 |
C6 |
H14 |
120.261 |
C6 |
C5 |
H13 |
120.119 |
|
O8 |
C7 |
H9 |
120.537 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.