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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
MP2=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5795 |
0.0000 |
|
0.5343 |
-0.2244 |
0.0000 |
| C2 |
-1.0326 |
-0.3981 |
0.0000 |
|
-0.7669 |
-0.7979 |
0.0000 |
| C3 |
-0.7108 |
-1.7745 |
0.0000 |
|
-1.9113 |
0.0318 |
0.0000 |
| C4 |
0.6468 |
-2.1842 |
0.0000 |
|
-1.7633 |
1.4422 |
0.0000 |
| C5 |
1.6798 |
-1.2150 |
0.0000 |
|
-0.4697 |
2.0193 |
0.0000 |
| C6 |
1.3577 |
0.1631 |
0.0000 |
|
0.6762 |
1.1886 |
0.0000 |
| C7 |
-0.3524 |
2.0758 |
0.0000 |
|
1.7773 |
-1.1288 |
0.0000 |
| O8 |
-1.5341 |
2.5292 |
0.0000 |
|
1.7378 |
-2.3938 |
0.0000 |
| H9 |
0.5479 |
2.7500 |
0.0000 |
|
2.7476 |
-0.5598 |
0.0000 |
| H10 |
-2.0829 |
-0.0638 |
0.0000 |
|
-0.8654 |
-1.8956 |
0.0000 |
| H11 |
-1.5130 |
-2.5290 |
0.0000 |
|
-2.9175 |
-0.4156 |
0.0000 |
| H12 |
0.8979 |
-3.2562 |
0.0000 |
|
-2.6544 |
2.0888 |
0.0000 |
| H13 |
2.7337 |
-1.5340 |
0.0000 |
|
-0.3557 |
3.1145 |
0.0000 |
| H14 |
2.1587 |
0.9199 |
0.0000 |
|
1.6841 |
1.6340 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4220 |
2.4590 |
2.8384 |
2.4581 |
1.4201 |
1.5372 |
2.4809 |
2.2386 |
2.1800 |
3.4571 |
3.9394 |
3.4555 |
2.1854 |
| C2 |
1.4220 |
|
1.4136 |
2.4517 |
2.8328 |
2.4553 |
2.5656 |
2.9699 |
3.5225 |
1.1021 |
2.1844 |
3.4491 |
3.9339 |
3.4527 |
| C3 |
2.4590 |
1.4136 |
|
1.4181 |
2.4552 |
2.8343 |
3.8669 |
4.3817 |
4.6963 |
2.1929 |
1.1012 |
2.1871 |
3.4530 |
3.9362 |
| C4 |
2.8384 |
2.4517 |
1.4181 |
|
1.4165 |
2.4527 |
4.3756 |
5.1935 |
4.9352 |
3.4565 |
2.1871 |
1.1010 |
2.1859 |
3.4527 |
| C5 |
2.4581 |
2.8328 |
2.4552 |
1.4165 |
|
1.4153 |
3.8678 |
4.9344 |
4.1235 |
3.9349 |
3.4526 |
2.1858 |
1.1011 |
2.1880 |
| C6 |
1.4201 |
2.4553 |
2.8343 |
2.4527 |
1.4153 |
| 2.5657 |
3.7364 |
2.7107 |
3.4481 |
3.9355 |
3.4501 |
2.1849 |
1.1019 |
| C7 |
1.5372 |
2.5656 |
3.8669 |
4.3756 |
3.8678 |
2.5657 |
|
1.2657 |
1.1248 |
2.7517 |
4.7487 |
5.4766 |
4.7492 |
2.7644 |
| O8 |
2.4809 |
2.9699 |
4.3817 |
5.1935 |
4.9344 |
3.7364 |
1.2657 |
| 2.0936 |
2.6504 |
5.0582 |
6.2758 |
5.8927 |
4.0282 |
| H9 |
2.2386 |
3.5225 |
4.6963 |
4.9352 |
4.1235 |
2.7107 |
1.1248 |
2.0936 |
| 3.8520 |
5.6670 |
6.0164 |
4.8095 |
2.4381 |
| H10 |
2.1800 |
1.1021 |
2.1929 |
3.4565 |
3.9349 |
3.4481 |
2.7517 |
2.6504 |
3.8520 |
| 2.5302 |
4.3677 |
5.0360 |
4.3541 |
| H11 |
3.4571 |
2.1844 |
1.1012 |
2.1871 |
3.4526 |
3.9355 |
4.7487 |
5.0582 |
5.6670 |
2.5302 |
| 2.5182 |
4.3617 |
5.0374 |
| H12 |
3.9394 |
3.4491 |
2.1871 |
1.1010 |
2.1858 |
3.4501 |
5.4766 |
6.2758 |
6.0164 |
4.3677 |
2.5182 |
| 2.5172 |
4.3622 |
| H13 |
3.4555 |
3.9339 |
3.4530 |
2.1859 |
1.1011 |
2.1849 |
4.7492 |
5.8927 |
4.8095 |
5.0360 |
4.3617 |
2.5172 |
| 2.5204 |
| H14 |
2.1854 |
3.4527 |
3.9362 |
3.4527 |
2.1880 |
1.1019 |
2.7644 |
4.0282 |
2.4381 |
4.3541 |
5.0374 |
4.3622 |
2.5204 |
|
Maximum atom distance is 6.2758Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.272 |
|
C1 |
C6 |
C5 |
120.205 |
|
C1 |
C7 |
O8 |
124.249 |
|
C2 |
C1 |
C6 |
119.520 |
|
C2 |
C1 |
C7 |
120.176 |
|
C2 |
C3 |
C4 |
119.953 |
|
C3 |
C4 |
C5 |
120.033 |
|
C4 |
C5 |
C6 |
120.018 |
|
C6 |
C1 |
C7 |
120.304 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.915 |
|
C1 |
C6 |
H14 |
119.577 |
|
C1 |
C7 |
H9 |
113.576 |
|
C2 |
C3 |
H11 |
120.087 |
|
C3 |
C2 |
H10 |
120.813 |
|
C3 |
C4 |
H12 |
119.979 |
|
C4 |
C3 |
H11 |
119.960 |
|
C4 |
C5 |
H13 |
119.989 |
|
C5 |
C4 |
H12 |
119.988 |
|
C5 |
C6 |
H14 |
120.218 |
|
C6 |
C5 |
H13 |
119.994 |
|
O8 |
C7 |
H9 |
122.176 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.