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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
HF/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5663 |
0.0000 |
|
0.5247 |
0.2133 |
0.0000 |
C2 |
-1.0322 |
-0.3644 |
0.0000 |
|
0.0511 |
-1.0935 |
0.0000 |
C3 |
-0.7421 |
-1.7113 |
0.0000 |
|
-1.3059 |
-1.3319 |
0.0000 |
C4 |
0.5794 |
-2.1346 |
0.0000 |
|
-2.1957 |
-0.2671 |
0.0000 |
C5 |
1.6095 |
-1.2137 |
0.0000 |
|
-1.7304 |
1.0340 |
0.0000 |
C6 |
1.3165 |
0.1384 |
0.0000 |
|
-0.3676 |
1.2717 |
0.0000 |
C7 |
-0.3011 |
2.0191 |
0.0000 |
|
1.9838 |
0.4814 |
0.0000 |
O8 |
-1.3909 |
2.4813 |
0.0000 |
|
2.8224 |
-0.3541 |
0.0000 |
H9 |
0.5836 |
2.6696 |
0.0000 |
|
2.2533 |
1.5460 |
0.0000 |
H10 |
-2.0475 |
-0.0142 |
0.0000 |
|
0.7579 |
-1.9021 |
0.0000 |
H11 |
-1.5376 |
-2.4344 |
0.0000 |
|
-1.6762 |
-2.3411 |
0.0000 |
H12 |
0.8030 |
-3.1867 |
0.0000 |
|
-3.2545 |
-0.4562 |
0.0000 |
H13 |
2.6319 |
-1.5453 |
0.0000 |
|
-2.4227 |
1.8562 |
0.0000 |
H14 |
2.1138 |
0.8620 |
0.0000 |
|
0.0026 |
2.2828 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3899 |
2.3955 |
2.7624 |
2.3998 |
1.3843 |
1.4836 |
2.3668 |
2.1828 |
2.1282 |
3.3718 |
3.8380 |
3.3743 |
2.1343 |
C2 |
1.3899 |
|
1.3778 |
2.3939 |
2.7749 |
2.4019 |
2.4931 |
2.8683 |
3.4375 |
1.0740 |
2.1308 |
3.3665 |
3.8497 |
3.3766 |
C3 |
2.3955 |
1.3778 |
|
1.3877 |
2.4037 |
2.7675 |
3.7564 |
4.2426 |
4.5772 |
2.1411 |
1.0750 |
2.1364 |
3.3781 |
3.8442 |
C4 |
2.7624 |
2.3939 |
1.3877 |
|
1.3818 |
2.3895 |
4.2460 |
5.0189 |
4.8043 |
3.3759 |
2.1381 |
1.0756 |
2.1354 |
3.3666 |
C5 |
2.3998 |
2.7749 |
2.4037 |
1.3818 |
|
1.3834 |
3.7551 |
4.7598 |
4.0165 |
3.8487 |
3.3756 |
2.1315 |
1.0748 |
2.1361 |
C6 |
1.3843 |
2.4019 |
2.7675 |
2.3895 |
1.3834 |
| 2.4807 |
3.5804 |
2.6352 |
3.3674 |
3.8425 |
3.3645 |
2.1366 |
1.0767 |
C7 |
1.4836 |
2.4931 |
3.7564 |
4.2460 |
3.7551 |
2.4807 |
|
1.1838 |
1.0982 |
2.6803 |
4.6220 |
5.3216 |
4.6160 |
2.6777 |
O8 |
2.3668 |
2.8683 |
4.2426 |
5.0189 |
4.7598 |
3.5804 |
1.1838 |
| 1.9835 |
2.5805 |
4.9179 |
6.0778 |
5.6918 |
3.8607 |
H9 |
2.1828 |
3.4375 |
4.5772 |
4.8043 |
4.0165 |
2.6352 |
1.0982 |
1.9835 |
| 3.7584 |
5.5273 |
5.8605 |
4.6863 |
2.3683 |
H10 |
2.1282 |
1.0740 |
2.1411 |
3.3759 |
3.8487 |
3.3674 |
2.6803 |
2.5805 |
3.7584 |
| 2.4733 |
4.2650 |
4.9235 |
4.2525 |
H11 |
3.3718 |
2.1308 |
1.0750 |
2.1381 |
3.3756 |
3.8425 |
4.6220 |
4.9179 |
5.5273 |
2.4733 |
| 2.4585 |
4.2632 |
4.9192 |
H12 |
3.8380 |
3.3665 |
2.1364 |
1.0756 |
2.1315 |
3.3645 |
5.3216 |
6.0778 |
5.8605 |
4.2650 |
2.4585 |
| 2.4574 |
4.2557 |
H13 |
3.3743 |
3.8497 |
3.3781 |
2.1354 |
1.0748 |
2.1366 |
4.6160 |
5.6918 |
4.6863 |
4.9235 |
4.2632 |
2.4574 |
| 2.4625 |
H14 |
2.1343 |
3.3766 |
3.8442 |
3.3666 |
2.1361 |
1.0767 |
2.6777 |
3.8607 |
2.3683 |
4.2525 |
4.9192 |
4.2557 |
2.4625 |
|
Maximum atom distance is 6.0778Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.886 |
|
C1 |
C6 |
C5 |
120.237 |
C1 |
C7 |
O8 |
124.693 |
|
C2 |
C1 |
C6 |
119.949 |
C2 |
C1 |
C7 |
120.333 |
|
C2 |
C3 |
C4 |
119.917 |
C3 |
C4 |
C5 |
120.441 |
|
C4 |
C5 |
C6 |
119.570 |
C6 |
C1 |
C7 |
119.718 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.925 |
|
C1 |
C6 |
H14 |
119.762 |
C1 |
C7 |
H9 |
114.618 |
|
C2 |
C3 |
H11 |
120.114 |
C3 |
C2 |
H10 |
121.189 |
|
C3 |
C4 |
H12 |
119.758 |
C4 |
C3 |
H11 |
119.968 |
|
C4 |
C5 |
H13 |
120.228 |
C5 |
C4 |
H12 |
119.801 |
|
C5 |
C6 |
H14 |
120.001 |
C6 |
C5 |
H13 |
120.202 |
|
O8 |
C7 |
H9 |
120.689 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.