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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
mPW1PW91/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5733 |
0.0000 |
|
0.5290 |
0.2210 |
0.0000 |
C2 |
-1.0355 |
-0.3668 |
0.0000 |
|
0.0608 |
-1.0969 |
0.0000 |
C3 |
-0.7378 |
-1.7214 |
0.0000 |
|
-1.3038 |
-1.3445 |
0.0000 |
C4 |
0.5930 |
-2.1426 |
0.0000 |
|
-2.2056 |
-0.2789 |
0.0000 |
C5 |
1.6277 |
-1.2103 |
0.0000 |
|
-1.7443 |
1.0353 |
0.0000 |
C6 |
1.3300 |
0.1478 |
0.0000 |
|
-0.3764 |
1.2841 |
0.0000 |
C7 |
-0.3082 |
2.0170 |
0.0000 |
|
1.9799 |
0.4933 |
0.0000 |
O8 |
-1.4265 |
2.4826 |
0.0000 |
|
2.8407 |
-0.3591 |
0.0000 |
H9 |
0.5825 |
2.6813 |
0.0000 |
|
2.2495 |
1.5712 |
0.0000 |
H10 |
-2.0596 |
-0.0089 |
0.0000 |
|
0.7859 |
-1.9038 |
0.0000 |
H11 |
-1.5379 |
-2.4546 |
0.0000 |
|
-1.6719 |
-2.3654 |
0.0000 |
H12 |
0.8230 |
-3.2035 |
0.0000 |
|
-3.2731 |
-0.4757 |
0.0000 |
H13 |
2.6605 |
-1.5429 |
0.0000 |
|
-2.4493 |
1.8600 |
0.0000 |
H14 |
2.1286 |
0.8853 |
0.0000 |
|
-0.0038 |
2.3054 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3986 |
2.4104 |
2.7799 |
2.4147 |
1.3964 |
1.4762 |
2.3834 |
2.1870 |
2.1403 |
3.3961 |
3.8655 |
3.3995 |
2.1514 |
C2 |
1.3986 |
|
1.3869 |
2.4095 |
2.7936 |
2.4208 |
2.4922 |
2.8761 |
3.4509 |
1.0849 |
2.1474 |
3.3913 |
3.8787 |
3.4029 |
C3 |
2.4104 |
1.3869 |
|
1.3960 |
2.4201 |
2.7874 |
3.7630 |
4.2600 |
4.5964 |
2.1633 |
1.0852 |
2.1524 |
3.4031 |
3.8745 |
C4 |
2.7799 |
2.4095 |
1.3960 |
|
1.3927 |
2.4060 |
4.2561 |
5.0469 |
4.8239 |
3.4043 |
2.1537 |
1.0856 |
2.1527 |
3.3950 |
C5 |
2.4147 |
2.7936 |
2.4201 |
1.3927 |
|
1.3903 |
3.7634 |
4.7923 |
4.0296 |
3.8781 |
3.4014 |
2.1495 |
1.0851 |
2.1546 |
C6 |
1.3964 |
2.4208 |
2.7874 |
2.4060 |
1.3903 |
| 2.4855 |
3.6125 |
2.6416 |
3.3933 |
3.8726 |
3.3894 |
2.1514 |
1.0871 |
C7 |
1.4762 |
2.4922 |
3.7630 |
4.2561 |
3.7634 |
2.4855 |
|
1.2114 |
1.1111 |
2.6780 |
4.6376 |
5.3416 |
4.6353 |
2.6867 |
O8 |
2.3834 |
2.8761 |
4.2600 |
5.0469 |
4.7923 |
3.6125 |
1.2114 |
| 2.0188 |
2.5707 |
4.9385 |
6.1149 |
5.7366 |
3.8975 |
H9 |
2.1870 |
3.4509 |
4.5964 |
4.8239 |
4.0296 |
2.6416 |
1.1111 |
2.0188 |
| 3.7707 |
5.5564 |
5.8898 |
4.7077 |
2.3699 |
H10 |
2.1403 |
1.0849 |
2.1633 |
3.4043 |
3.8781 |
3.3933 |
2.6780 |
2.5707 |
3.7707 |
| 2.5007 |
4.3029 |
4.9632 |
4.2827 |
H11 |
3.3961 |
2.1474 |
1.0852 |
2.1537 |
3.4014 |
3.8726 |
4.6376 |
4.9385 |
5.5564 |
2.5007 |
| 2.4769 |
4.2963 |
4.9597 |
H12 |
3.8655 |
3.3913 |
2.1524 |
1.0856 |
2.1495 |
3.3894 |
5.3416 |
6.1149 |
5.8898 |
4.3029 |
2.4769 |
| 2.4768 |
4.2922 |
H13 |
3.3995 |
3.8787 |
3.4031 |
2.1527 |
1.0851 |
2.1514 |
4.6353 |
5.7366 |
4.7077 |
4.9632 |
4.2963 |
2.4768 |
| 2.4858 |
H14 |
2.1514 |
3.4029 |
3.8745 |
3.3950 |
2.1546 |
1.0871 |
2.6867 |
3.8975 |
2.3699 |
4.2827 |
4.9597 |
4.2922 |
2.4858 |
|
Maximum atom distance is 6.1149Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.840 |
|
C1 |
C6 |
C5 |
120.108 |
C1 |
C7 |
O8 |
124.656 |
|
C2 |
C1 |
C6 |
120.023 |
C2 |
C1 |
C7 |
120.184 |
|
C2 |
C3 |
C4 |
119.956 |
C3 |
C4 |
C5 |
120.417 |
|
C4 |
C5 |
C6 |
119.656 |
C6 |
C1 |
C7 |
119.793 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.503 |
|
C1 |
C6 |
H14 |
119.533 |
C1 |
C7 |
H9 |
114.670 |
|
C2 |
C3 |
H11 |
120.109 |
C3 |
C2 |
H10 |
121.656 |
|
C3 |
C4 |
H12 |
119.791 |
C4 |
C3 |
H11 |
119.935 |
|
C4 |
C5 |
H13 |
120.130 |
C5 |
C4 |
H12 |
119.792 |
|
C5 |
C6 |
H14 |
120.359 |
C6 |
C5 |
H13 |
120.214 |
|
O8 |
C7 |
H9 |
120.674 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.