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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=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5669 |
0.0000 |
|
0.5218 |
-0.2215 |
0.0000 |
| C2 |
-1.0331 |
-0.3620 |
0.0000 |
|
-0.7369 |
-0.8095 |
0.0000 |
| C3 |
-0.7430 |
-1.7124 |
0.0000 |
|
-1.8666 |
-0.0147 |
0.0000 |
| C4 |
0.5806 |
-2.1384 |
0.0000 |
|
-1.7414 |
1.3701 |
0.0000 |
| C5 |
1.6129 |
-1.2139 |
0.0000 |
|
-0.4871 |
1.9590 |
0.0000 |
| C6 |
1.3184 |
0.1402 |
0.0000 |
|
0.6443 |
1.1587 |
0.0000 |
| C7 |
-0.2939 |
2.0119 |
0.0000 |
|
1.7370 |
-1.0568 |
0.0000 |
| O8 |
-1.4010 |
2.4865 |
0.0000 |
|
1.7413 |
-2.2613 |
0.0000 |
| H9 |
0.5925 |
2.6624 |
0.0000 |
|
2.6822 |
-0.4951 |
0.0000 |
| H10 |
-2.0476 |
-0.0060 |
0.0000 |
|
-0.8057 |
-1.8824 |
0.0000 |
| H11 |
-1.5394 |
-2.4350 |
0.0000 |
|
-2.8430 |
-0.4654 |
0.0000 |
| H12 |
0.8044 |
-3.1905 |
0.0000 |
|
-2.6225 |
1.9872 |
0.0000 |
| H13 |
2.6356 |
-1.5458 |
0.0000 |
|
-0.3929 |
3.0301 |
0.0000 |
| H14 |
2.1118 |
0.8691 |
0.0000 |
|
1.6252 |
1.6042 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3893 |
2.3973 |
2.7669 |
2.4026 |
1.3857 |
1.4746 |
2.3765 |
2.1776 |
2.1262 |
3.3736 |
3.8426 |
3.3779 |
2.1333 |
| C2 |
1.3893 |
|
1.3812 |
2.3999 |
2.7797 |
2.4045 |
2.4863 |
2.8722 |
3.4335 |
1.0751 |
2.1339 |
3.3730 |
3.8550 |
3.3772 |
| C3 |
2.3973 |
1.3812 |
|
1.3905 |
2.4080 |
2.7716 |
3.7513 |
4.2502 |
4.5741 |
2.1480 |
1.0754 |
2.1399 |
3.3828 |
3.8489 |
| C4 |
2.7669 |
2.3999 |
1.3905 |
|
1.3857 |
2.3951 |
4.2414 |
5.0316 |
4.8007 |
3.3844 |
2.1407 |
1.0757 |
2.1387 |
3.3748 |
| C5 |
2.4026 |
2.7797 |
2.4080 |
1.3857 |
|
1.3858 |
3.7472 |
4.7725 |
4.0084 |
3.8546 |
3.3805 |
2.1356 |
1.0753 |
2.1419 |
| C6 |
1.3857 |
2.4045 |
2.7716 |
2.3951 |
1.3858 |
| 2.4703 |
3.5917 |
2.6245 |
3.3691 |
3.8469 |
3.3702 |
2.1396 |
1.0773 |
| C7 |
1.4746 |
2.4863 |
3.7513 |
4.2414 |
3.7472 |
2.4703 |
|
1.2046 |
1.0995 |
2.6734 |
4.6180 |
5.3171 |
4.6086 |
2.6633 |
| O8 |
2.3765 |
2.8722 |
4.2502 |
5.0316 |
4.7725 |
3.5917 |
1.2046 |
| 2.0012 |
2.5750 |
4.9235 |
6.0904 |
5.7056 |
3.8673 |
| H9 |
2.1776 |
3.4335 |
4.5741 |
4.8007 |
4.0084 |
2.6245 |
1.0995 |
2.0012 |
| 3.7536 |
5.5252 |
5.8567 |
4.6779 |
2.3504 |
| H10 |
2.1262 |
1.0751 |
2.1480 |
3.3844 |
3.8546 |
3.3691 |
2.6734 |
2.5750 |
3.7536 |
| 2.4816 |
4.2749 |
4.9298 |
4.2504 |
| H11 |
3.3736 |
2.1339 |
1.0754 |
2.1407 |
3.3805 |
3.8469 |
4.6180 |
4.9235 |
5.5252 |
2.4816 |
| 2.4625 |
4.2687 |
4.9242 |
| H12 |
3.8426 |
3.3730 |
2.1399 |
1.0757 |
2.1356 |
3.3702 |
5.3171 |
6.0904 |
5.8567 |
4.2749 |
2.4625 |
| 2.4615 |
4.2649 |
| H13 |
3.3779 |
3.8550 |
3.3828 |
2.1387 |
1.0753 |
2.1396 |
4.6086 |
5.7056 |
4.6779 |
4.9298 |
4.2687 |
2.4615 |
| 2.4710 |
| H14 |
2.1333 |
3.3772 |
3.8489 |
3.3748 |
2.1419 |
1.0773 |
2.6633 |
3.8673 |
2.3504 |
4.2504 |
4.9242 |
4.2649 |
2.4710 |
|
Maximum atom distance is 6.0904Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.837 |
|
C1 |
C6 |
C5 |
120.201 |
|
C1 |
C7 |
O8 |
124.705 |
|
C2 |
C1 |
C6 |
120.108 |
|
C2 |
C1 |
C7 |
120.462 |
|
C2 |
C3 |
C4 |
119.962 |
|
C3 |
C4 |
C5 |
120.315 |
|
C4 |
C5 |
C6 |
119.577 |
|
C6 |
C1 |
C7 |
119.430 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.702 |
|
C1 |
C6 |
H14 |
119.497 |
|
C1 |
C7 |
H9 |
114.777 |
|
C2 |
C3 |
H11 |
120.095 |
|
C3 |
C2 |
H10 |
121.461 |
|
C3 |
C4 |
H12 |
119.843 |
|
C4 |
C3 |
H11 |
119.943 |
|
C4 |
C5 |
H13 |
120.177 |
|
C5 |
C4 |
H12 |
119.842 |
|
C5 |
C6 |
H14 |
120.301 |
|
C6 |
C5 |
H13 |
120.245 |
|
O8 |
C7 |
H9 |
120.518 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.