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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
wB97X-D/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5670 |
0.0000 |
|
0.5220 |
-0.2214 |
0.0000 |
| C2 |
-1.0382 |
-0.3616 |
0.0000 |
|
-0.7384 |
-0.8145 |
0.0000 |
| C3 |
-0.7505 |
-1.7134 |
0.0000 |
|
-1.8704 |
-0.0218 |
0.0000 |
| C4 |
0.5724 |
-2.1426 |
0.0000 |
|
-1.7489 |
1.3638 |
0.0000 |
| C5 |
1.6092 |
-1.2219 |
0.0000 |
|
-0.4964 |
1.9585 |
0.0000 |
| C6 |
1.3207 |
0.1338 |
0.0000 |
|
0.6390 |
1.1636 |
0.0000 |
| C7 |
-0.2872 |
2.0183 |
0.0000 |
|
1.7458 |
-1.0527 |
0.0000 |
| O8 |
-1.3889 |
2.4993 |
0.0000 |
|
1.7584 |
-2.2547 |
0.0000 |
| H9 |
0.6120 |
2.6677 |
0.0000 |
|
2.6949 |
-0.4785 |
0.0000 |
| H10 |
-2.0591 |
-0.0028 |
0.0000 |
|
-0.8067 |
-1.8945 |
0.0000 |
| H11 |
-1.5534 |
-2.4384 |
0.0000 |
|
-2.8514 |
-0.4778 |
0.0000 |
| H12 |
0.7938 |
-3.2020 |
0.0000 |
|
-2.6377 |
1.9813 |
0.0000 |
| H13 |
2.6367 |
-1.5598 |
0.0000 |
|
-0.4062 |
3.0365 |
0.0000 |
| H14 |
2.1228 |
0.8632 |
0.0000 |
|
1.6237 |
1.6171 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3929 |
2.4007 |
2.7694 |
2.4061 |
1.3900 |
1.4795 |
2.3797 |
2.1881 |
2.1364 |
3.3831 |
3.8517 |
3.3875 |
2.1433 |
| C2 |
1.3929 |
|
1.3820 |
2.4013 |
2.7836 |
2.4104 |
2.4956 |
2.8823 |
3.4497 |
1.0821 |
2.1397 |
3.3800 |
3.8653 |
3.3900 |
| C3 |
2.4007 |
1.3820 |
|
1.3908 |
2.4103 |
2.7752 |
3.7603 |
4.2608 |
4.5881 |
2.1537 |
1.0818 |
2.1450 |
3.3906 |
3.8593 |
| C4 |
2.7694 |
2.4013 |
1.3908 |
|
1.3866 |
2.3962 |
4.2488 |
5.0393 |
4.8105 |
3.3917 |
2.1464 |
1.0823 |
2.1449 |
3.3821 |
| C5 |
2.4061 |
2.7836 |
2.4103 |
1.3866 |
|
1.3860 |
3.7543 |
4.7786 |
4.0154 |
3.8655 |
3.3885 |
2.1415 |
1.0817 |
2.1474 |
| C6 |
1.3900 |
2.4104 |
2.7752 |
2.3962 |
1.3860 |
| 2.4773 |
3.5969 |
2.6312 |
3.3825 |
3.8571 |
3.3772 |
2.1448 |
1.0841 |
| C7 |
1.4795 |
2.4956 |
3.7603 |
4.2488 |
3.7543 |
2.4773 |
|
1.2021 |
1.1092 |
2.6878 |
4.6331 |
5.3311 |
4.6208 |
2.6725 |
| O8 |
2.3797 |
2.8823 |
4.2608 |
5.0393 |
4.7786 |
3.5969 |
1.2021 |
| 2.0079 |
2.5903 |
4.9404 |
6.1048 |
5.7168 |
3.8741 |
| H9 |
2.1881 |
3.4497 |
4.5881 |
4.8105 |
4.0154 |
2.6312 |
1.1092 |
2.0079 |
| 3.7771 |
5.5463 |
5.8726 |
4.6874 |
2.3535 |
| H10 |
2.1364 |
1.0821 |
2.1537 |
3.3917 |
3.8655 |
3.3825 |
2.6878 |
2.5903 |
3.7771 |
| 2.4875 |
4.2865 |
4.9471 |
4.2706 |
| H11 |
3.3831 |
2.1397 |
1.0818 |
2.1464 |
3.3885 |
3.8571 |
4.6331 |
4.9404 |
5.5463 |
2.4875 |
| 2.4683 |
4.2812 |
4.9411 |
| H12 |
3.8517 |
3.3800 |
2.1450 |
1.0823 |
2.1415 |
3.3772 |
5.3311 |
6.1048 |
5.8726 |
4.2865 |
2.4683 |
| 2.4684 |
4.2769 |
| H13 |
3.3875 |
3.8653 |
3.3906 |
2.1449 |
1.0817 |
2.1448 |
4.6208 |
5.7168 |
4.6874 |
4.9471 |
4.2812 |
2.4684 |
| 2.4769 |
| H14 |
2.1433 |
3.3900 |
3.8593 |
3.3821 |
2.1474 |
1.0841 |
2.6725 |
3.8741 |
2.3535 |
4.2706 |
4.9411 |
4.2769 |
2.4769 |
|
Maximum atom distance is 6.1048Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.795 |
|
C1 |
C6 |
C5 |
120.171 |
|
C1 |
C7 |
O8 |
124.783 |
|
C2 |
C1 |
C6 |
120.029 |
|
C2 |
C1 |
C7 |
120.616 |
|
C2 |
C3 |
C4 |
119.992 |
|
C3 |
C4 |
C5 |
120.413 |
|
C4 |
C5 |
C6 |
119.598 |
|
C6 |
C1 |
C7 |
119.355 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.822 |
|
C1 |
C6 |
H14 |
119.556 |
|
C1 |
C7 |
H9 |
114.643 |
|
C2 |
C3 |
H11 |
120.065 |
|
C3 |
C2 |
H10 |
121.383 |
|
C3 |
C4 |
H12 |
119.778 |
|
C4 |
C3 |
H11 |
119.943 |
|
C4 |
C5 |
H13 |
120.182 |
|
C5 |
C4 |
H12 |
119.808 |
|
C5 |
C6 |
H14 |
120.272 |
|
C6 |
C5 |
H13 |
120.219 |
|
O8 |
C7 |
H9 |
120.574 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.