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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
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5693 |
0.0000 |
|
0.5268 |
0.2158 |
0.0000 |
| C2 |
-1.0335 |
-0.3650 |
0.0000 |
|
0.0540 |
-1.0948 |
0.0000 |
| C3 |
-0.7412 |
-1.7161 |
0.0000 |
|
-1.3071 |
-1.3363 |
0.0000 |
| C4 |
0.5842 |
-2.1390 |
0.0000 |
|
-2.2008 |
-0.2702 |
0.0000 |
| C5 |
1.6166 |
-1.2137 |
0.0000 |
|
-1.7359 |
1.0358 |
0.0000 |
| C6 |
1.3215 |
0.1416 |
0.0000 |
|
-0.3699 |
1.2765 |
0.0000 |
| C7 |
-0.3064 |
2.0226 |
0.0000 |
|
1.9878 |
0.4831 |
0.0000 |
| O8 |
-1.4003 |
2.4815 |
0.0000 |
|
2.8271 |
-0.3551 |
0.0000 |
| H9 |
0.5738 |
2.6801 |
0.0000 |
|
2.2626 |
1.5468 |
0.0000 |
| H10 |
-2.0520 |
-0.0164 |
0.0000 |
|
0.7626 |
-1.9051 |
0.0000 |
| H11 |
-1.5382 |
-2.4414 |
0.0000 |
|
-1.6761 |
-2.3488 |
0.0000 |
| H12 |
0.8098 |
-3.1933 |
0.0000 |
|
-3.2619 |
-0.4610 |
0.0000 |
| H13 |
2.6418 |
-1.5451 |
0.0000 |
|
-2.4312 |
1.8589 |
0.0000 |
| H14 |
2.1206 |
0.8669 |
0.0000 |
|
-0.0016 |
2.2909 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3932 |
2.4025 |
2.7706 |
2.4067 |
1.3889 |
1.4853 |
2.3701 |
2.1874 |
2.1340 |
3.3808 |
3.8487 |
3.3837 |
2.1414 |
| C2 |
1.3932 |
|
1.3824 |
2.4009 |
2.7827 |
2.4089 |
2.4958 |
2.8700 |
3.4432 |
1.0765 |
2.1368 |
3.3760 |
3.8602 |
3.3862 |
| C3 |
2.4025 |
1.3824 |
|
1.3912 |
2.4106 |
2.7758 |
3.7639 |
4.2490 |
4.5886 |
2.1464 |
1.0776 |
2.1419 |
3.3873 |
3.8551 |
| C4 |
2.7706 |
2.4009 |
1.3912 |
|
1.3864 |
2.3968 |
4.2559 |
5.0286 |
4.8191 |
3.3845 |
2.1438 |
1.0781 |
2.1416 |
3.3759 |
| C5 |
2.4067 |
2.7827 |
2.4106 |
1.3864 |
|
1.3871 |
3.7645 |
4.7703 |
4.0310 |
3.8590 |
3.3851 |
2.1376 |
1.0775 |
2.1409 |
| C6 |
1.3889 |
2.4089 |
2.7758 |
2.3968 |
1.3871 |
| 2.4876 |
3.5893 |
2.6463 |
3.3772 |
3.8534 |
3.3739 |
2.1420 |
1.0792 |
| C7 |
1.4853 |
2.4958 |
3.7639 |
4.2559 |
3.7645 |
2.4876 |
|
1.1862 |
1.0986 |
2.6842 |
4.6308 |
5.3340 |
4.6282 |
2.6881 |
| O8 |
2.3701 |
2.8700 |
4.2490 |
5.0286 |
4.7703 |
3.5893 |
1.1862 |
| 1.9840 |
2.5815 |
4.9247 |
6.0899 |
5.7054 |
3.8734 |
| H9 |
2.1874 |
3.4432 |
4.5886 |
4.8191 |
4.0310 |
2.6463 |
1.0986 |
1.9840 |
| 3.7637 |
5.5398 |
5.8781 |
4.7042 |
2.3833 |
| H10 |
2.1340 |
1.0765 |
2.1464 |
3.3845 |
3.8590 |
3.3772 |
2.6842 |
2.5815 |
3.7637 |
| 2.4788 |
4.2758 |
4.9365 |
4.2651 |
| H11 |
3.3808 |
2.1368 |
1.0776 |
2.1438 |
3.3851 |
3.8534 |
4.6308 |
4.9247 |
5.5398 |
2.4788 |
| 2.4655 |
4.2750 |
4.9327 |
| H12 |
3.8487 |
3.3760 |
2.1419 |
1.0781 |
2.1376 |
3.3739 |
5.3340 |
6.0899 |
5.8781 |
4.2758 |
2.4655 |
| 2.4642 |
4.2665 |
| H13 |
3.3837 |
3.8602 |
3.3873 |
2.1416 |
1.0775 |
2.1420 |
4.6282 |
5.7054 |
4.7042 |
4.9365 |
4.2750 |
2.4642 |
| 2.4678 |
| H14 |
2.1414 |
3.3862 |
3.8551 |
3.3759 |
2.1409 |
1.0792 |
2.6881 |
3.8734 |
2.3833 |
4.2651 |
4.9327 |
4.2665 |
2.4678 |
|
Maximum atom distance is 6.0899Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.901 |
|
C1 |
C6 |
C5 |
120.217 |
|
C1 |
C7 |
O8 |
124.664 |
|
C2 |
C1 |
C6 |
119.955 |
|
C2 |
C1 |
C7 |
120.205 |
|
C2 |
C3 |
C4 |
119.910 |
|
C3 |
C4 |
C5 |
120.431 |
|
C4 |
C5 |
C6 |
119.586 |
|
C6 |
C1 |
C7 |
119.840 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.997 |
|
C1 |
C6 |
H14 |
119.836 |
|
C1 |
C7 |
H9 |
114.853 |
|
C2 |
C3 |
H11 |
120.092 |
|
C3 |
C2 |
H10 |
121.102 |
|
C3 |
C4 |
H12 |
119.782 |
|
C4 |
C3 |
H11 |
119.997 |
|
C4 |
C5 |
H13 |
120.217 |
|
C5 |
C4 |
H12 |
119.788 |
|
C5 |
C6 |
H14 |
119.947 |
|
C6 |
C5 |
H13 |
120.197 |
|
O8 |
C7 |
H9 |
120.483 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.