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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5710 |
0.0000 |
|
0.5276 |
0.2181 |
0.0000 |
| C2 |
-1.0325 |
-0.3662 |
0.0000 |
|
0.0560 |
-1.0941 |
0.0000 |
| C3 |
-0.7376 |
-1.7175 |
0.0000 |
|
-1.3054 |
-1.3378 |
0.0000 |
| C4 |
0.5895 |
-2.1388 |
0.0000 |
|
-2.2018 |
-0.2723 |
0.0000 |
| C5 |
1.6204 |
-1.2110 |
0.0000 |
|
-1.7382 |
1.0348 |
0.0000 |
| C6 |
1.3227 |
0.1453 |
0.0000 |
|
-0.3711 |
1.2779 |
0.0000 |
| C7 |
-0.3113 |
2.0234 |
0.0000 |
|
1.9888 |
0.4854 |
0.0000 |
| O8 |
-1.4099 |
2.4756 |
0.0000 |
|
2.8264 |
-0.3571 |
0.0000 |
| H9 |
0.5712 |
2.6861 |
0.0000 |
|
2.2641 |
1.5541 |
0.0000 |
| H10 |
-2.0550 |
-0.0172 |
0.0000 |
|
0.7692 |
-1.9057 |
0.0000 |
| H11 |
-1.5362 |
-2.4469 |
0.0000 |
|
-1.6743 |
-2.3545 |
0.0000 |
| H12 |
0.8178 |
-3.1966 |
0.0000 |
|
-3.2665 |
-0.4654 |
0.0000 |
| H13 |
2.6500 |
-1.5415 |
0.0000 |
|
-2.4370 |
1.8601 |
0.0000 |
| H14 |
2.1236 |
0.8745 |
0.0000 |
|
-0.0032 |
2.2966 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3944 |
2.4044 |
2.7731 |
2.4085 |
1.3895 |
1.4854 |
2.3697 |
2.1909 |
2.1375 |
3.3864 |
3.8553 |
3.3890 |
2.1452 |
| C2 |
1.3944 |
|
1.3831 |
2.4027 |
2.7841 |
2.4101 |
2.4961 |
2.8667 |
3.4480 |
1.0804 |
2.1408 |
3.3815 |
3.8655 |
3.3912 |
| C3 |
2.4044 |
1.3831 |
|
1.3924 |
2.4117 |
2.7775 |
3.7651 |
4.2466 |
4.5940 |
2.1509 |
1.0816 |
2.1464 |
3.3922 |
3.8606 |
| C4 |
2.7731 |
2.4027 |
1.3924 |
|
1.3869 |
2.3988 |
4.2585 |
5.0289 |
4.8250 |
3.3904 |
2.1480 |
1.0821 |
2.1454 |
3.3813 |
| C5 |
2.4085 |
2.7841 |
2.4117 |
1.3869 |
|
1.3885 |
3.7673 |
4.7721 |
4.0359 |
3.8644 |
3.3899 |
2.1416 |
1.0814 |
2.1453 |
| C6 |
1.3895 |
2.4101 |
2.7775 |
2.3988 |
1.3885 |
| 2.4894 |
3.5913 |
2.6497 |
3.3816 |
3.8591 |
3.3797 |
2.1463 |
1.0831 |
| C7 |
1.4854 |
2.4961 |
3.7651 |
4.2585 |
3.7673 |
2.4894 |
|
1.1880 |
1.1036 |
2.6841 |
4.6351 |
5.3407 |
4.6344 |
2.6924 |
| O8 |
2.3697 |
2.8667 |
4.2466 |
5.0289 |
4.7721 |
3.5913 |
1.1880 |
| 1.9922 |
2.5749 |
4.9241 |
6.0939 |
5.7113 |
3.8793 |
| H9 |
2.1909 |
3.4480 |
4.5940 |
4.8250 |
4.0359 |
2.6497 |
1.1036 |
1.9922 |
| 3.7690 |
5.5488 |
5.8879 |
4.7111 |
2.3858 |
| H10 |
2.1375 |
1.0804 |
2.1509 |
3.3904 |
3.8644 |
3.3816 |
2.6841 |
2.5749 |
3.7690 |
| 2.4844 |
4.2850 |
4.9458 |
4.2727 |
| H11 |
3.3864 |
2.1408 |
1.0816 |
2.1480 |
3.3899 |
3.8591 |
4.6351 |
4.9241 |
5.5488 |
2.4844 |
| 2.4706 |
4.2831 |
4.9423 |
| H12 |
3.8553 |
3.3815 |
2.1464 |
1.0821 |
2.1416 |
3.3797 |
5.3407 |
6.0939 |
5.8879 |
4.2850 |
2.4706 |
| 2.4691 |
4.2753 |
| H13 |
3.3890 |
3.8655 |
3.3922 |
2.1454 |
1.0814 |
2.1463 |
4.6344 |
5.7113 |
4.7111 |
4.9458 |
4.2831 |
2.4691 |
| 2.4726 |
| H14 |
2.1452 |
3.3912 |
3.8606 |
3.3813 |
2.1453 |
1.0831 |
2.6924 |
3.8793 |
2.3858 |
4.2727 |
4.9423 |
4.2753 |
2.4726 |
|
Maximum atom distance is 6.0939Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.919 |
|
C1 |
C6 |
C5 |
120.219 |
|
C1 |
C7 |
O8 |
124.470 |
|
C2 |
C1 |
C6 |
119.930 |
|
C2 |
C1 |
C7 |
120.133 |
|
C2 |
C3 |
C4 |
119.924 |
|
C3 |
C4 |
C5 |
120.398 |
|
C4 |
C5 |
C6 |
119.611 |
|
C6 |
C1 |
C7 |
119.937 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.925 |
|
C1 |
C6 |
H14 |
119.843 |
|
C1 |
C7 |
H9 |
114.810 |
|
C2 |
C3 |
H11 |
120.095 |
|
C3 |
C2 |
H10 |
121.156 |
|
C3 |
C4 |
H12 |
119.793 |
|
C4 |
C3 |
H11 |
119.982 |
|
C4 |
C5 |
H13 |
120.217 |
|
C5 |
C4 |
H12 |
119.809 |
|
C5 |
C6 |
H14 |
119.938 |
|
C6 |
C5 |
H13 |
120.173 |
|
O8 |
C7 |
H9 |
120.721 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.