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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/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5807 |
0.0000 |
|
0.5360 |
0.2235 |
0.0000 |
| C2 |
-1.0595 |
-0.3718 |
0.0000 |
|
0.0645 |
-1.1210 |
0.0000 |
| C3 |
-0.7545 |
-1.7528 |
0.0000 |
|
-1.3274 |
-1.3709 |
0.0000 |
| C4 |
0.6017 |
-2.1818 |
0.0000 |
|
-2.2453 |
-0.2843 |
0.0000 |
| C5 |
1.6571 |
-1.2327 |
0.0000 |
|
-1.7755 |
1.0551 |
0.0000 |
| C6 |
1.3564 |
0.1520 |
0.0000 |
|
-0.3818 |
1.3104 |
0.0000 |
| C7 |
-0.3004 |
2.0471 |
0.0000 |
|
2.0050 |
0.5105 |
0.0000 |
| O8 |
-1.4537 |
2.5336 |
0.0000 |
|
2.8979 |
-0.3667 |
0.0000 |
| H9 |
0.5843 |
2.7189 |
0.0000 |
|
2.2846 |
1.5857 |
0.0000 |
| H10 |
-2.0892 |
-0.0164 |
0.0000 |
|
0.7889 |
-1.9347 |
0.0000 |
| H11 |
-1.5583 |
-2.4891 |
0.0000 |
|
-1.6976 |
-2.3962 |
0.0000 |
| H12 |
0.8322 |
-3.2479 |
0.0000 |
|
-3.3180 |
-0.4818 |
0.0000 |
| H13 |
2.6943 |
-1.5681 |
0.0000 |
|
-2.4842 |
1.8833 |
0.0000 |
| H14 |
2.1609 |
0.8901 |
0.0000 |
|
-0.0101 |
2.3370 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4247 |
2.4525 |
2.8273 |
2.4565 |
1.4226 |
1.4968 |
2.4345 |
2.2166 |
2.1729 |
3.4427 |
3.9180 |
3.4462 |
2.1829 |
| C2 |
1.4247 |
|
1.4143 |
2.4567 |
2.8497 |
2.4720 |
2.5352 |
2.9320 |
3.5006 |
1.0894 |
2.1752 |
3.4424 |
3.9398 |
3.4588 |
| C3 |
2.4525 |
1.4143 |
|
1.4224 |
2.4671 |
2.8432 |
3.8269 |
4.3430 |
4.6678 |
2.1901 |
1.0901 |
2.1801 |
3.4537 |
3.9350 |
| C4 |
2.8273 |
2.4567 |
1.4224 |
|
1.4195 |
2.4528 |
4.3241 |
5.1439 |
4.9008 |
3.4540 |
2.1817 |
1.0907 |
2.1808 |
3.4450 |
| C5 |
2.4565 |
2.8497 |
2.4671 |
1.4195 |
|
1.4169 |
3.8195 |
4.8848 |
4.0946 |
3.9388 |
3.4522 |
2.1775 |
1.0901 |
2.1817 |
| C6 |
1.4226 |
2.4720 |
2.8432 |
2.4528 |
1.4169 |
| 2.5173 |
3.6836 |
2.6805 |
3.4498 |
3.9333 |
3.4400 |
2.1791 |
1.0918 |
| C7 |
1.4968 |
2.5352 |
3.8269 |
4.3241 |
3.8195 |
2.5173 |
|
1.2517 |
1.1109 |
2.7309 |
4.7073 |
5.4147 |
4.6944 |
2.7197 |
| O8 |
2.4345 |
2.9320 |
4.3430 |
5.1439 |
4.8848 |
3.6836 |
1.2517 |
| 2.0464 |
2.6280 |
5.0237 |
6.2169 |
5.8334 |
3.9706 |
| H9 |
2.2166 |
3.5006 |
4.6678 |
4.9008 |
4.0946 |
2.6805 |
1.1109 |
2.0464 |
| 3.8249 |
5.6315 |
5.9719 |
4.7781 |
2.4145 |
| H10 |
2.1729 |
1.0894 |
2.1901 |
3.4540 |
3.9388 |
3.4498 |
2.7309 |
2.6280 |
3.8249 |
| 2.5290 |
4.3563 |
5.0289 |
4.3457 |
| H11 |
3.4427 |
2.1752 |
1.0901 |
2.1817 |
3.4522 |
3.9333 |
4.7073 |
5.0237 |
5.6315 |
2.5290 |
| 2.5081 |
4.3512 |
5.0251 |
| H12 |
3.9180 |
3.4424 |
2.1801 |
1.0907 |
2.1775 |
3.4400 |
5.4147 |
6.2169 |
5.9719 |
4.3563 |
2.5081 |
| 2.5078 |
4.3461 |
| H13 |
3.4462 |
3.9398 |
3.4537 |
2.1808 |
1.0901 |
2.1791 |
4.6944 |
5.8334 |
4.7781 |
5.0289 |
4.3512 |
2.5078 |
| 2.5154 |
| H14 |
2.1829 |
3.4588 |
3.9350 |
3.4450 |
2.1817 |
1.0918 |
2.7197 |
3.9706 |
2.4145 |
4.3457 |
5.0251 |
4.3461 |
2.5154 |
|
Maximum atom distance is 6.2169Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.504 |
|
C1 |
C6 |
C5 |
119.794 |
|
C1 |
C7 |
O8 |
124.450 |
|
C2 |
C1 |
C6 |
120.501 |
|
C2 |
C1 |
C7 |
120.380 |
|
C2 |
C3 |
C4 |
120.009 |
|
C3 |
C4 |
C5 |
120.479 |
|
C4 |
C5 |
C6 |
119.714 |
|
C6 |
C1 |
C7 |
119.119 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
119.001 |
|
C1 |
C6 |
H14 |
119.920 |
|
C1 |
C7 |
H9 |
115.633 |
|
C2 |
C3 |
H11 |
120.034 |
|
C3 |
C2 |
H10 |
121.494 |
|
C3 |
C4 |
H12 |
119.760 |
|
C4 |
C3 |
H11 |
119.957 |
|
C4 |
C5 |
H13 |
120.114 |
|
C5 |
C4 |
H12 |
119.762 |
|
C5 |
C6 |
H14 |
120.287 |
|
C6 |
C5 |
H13 |
120.173 |
|
O8 |
C7 |
H9 |
119.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.