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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
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5751 |
0.0000 |
|
0.5219 |
0.2416 |
0.0000 |
| C2 |
-1.0126 |
-0.3851 |
0.0000 |
|
0.0759 |
-1.0807 |
0.0000 |
| C3 |
-0.6868 |
-1.7347 |
0.0000 |
|
-1.2858 |
-1.3519 |
0.0000 |
| C4 |
0.6544 |
-2.1262 |
0.0000 |
|
-2.2044 |
-0.2993 |
0.0000 |
| C5 |
1.6659 |
-1.1674 |
0.0000 |
|
-1.7592 |
1.0214 |
0.0000 |
| C6 |
1.3372 |
0.1863 |
0.0000 |
|
-0.3926 |
1.2918 |
0.0000 |
| C7 |
-0.3722 |
2.0124 |
0.0000 |
|
1.9826 |
0.5076 |
0.0000 |
| O8 |
-1.5273 |
2.4227 |
0.0000 |
|
2.8402 |
-0.3684 |
0.0000 |
| H9 |
0.4817 |
2.7015 |
0.0000 |
|
2.2493 |
1.5719 |
0.0000 |
| H10 |
-2.0397 |
-0.0509 |
0.0000 |
|
0.8106 |
-1.8724 |
0.0000 |
| H11 |
-1.4670 |
-2.4813 |
0.0000 |
|
-1.6355 |
-2.3736 |
0.0000 |
| H12 |
0.9088 |
-3.1760 |
0.0000 |
|
-3.2640 |
-0.5094 |
0.0000 |
| H13 |
2.7014 |
-1.4738 |
0.0000 |
|
-2.4722 |
1.8325 |
0.0000 |
| H14 |
2.1177 |
0.9364 |
0.0000 |
|
-0.0398 |
2.3151 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3954 |
2.4097 |
2.7794 |
2.4107 |
1.3926 |
1.4847 |
2.3972 |
2.1804 |
2.1336 |
3.3902 |
3.8596 |
3.3905 |
2.1483 |
| C2 |
1.3954 |
|
1.3884 |
2.4104 |
2.7905 |
2.4183 |
2.4816 |
2.8546 |
3.4293 |
1.0801 |
2.1449 |
3.3884 |
3.8703 |
3.3978 |
| C3 |
2.4097 |
1.3884 |
|
1.3971 |
2.4201 |
2.7905 |
3.7603 |
4.2416 |
4.5876 |
2.1600 |
1.0799 |
2.1502 |
3.3982 |
3.8729 |
| C4 |
2.7794 |
2.4104 |
1.3971 |
|
1.3937 |
2.4112 |
4.2640 |
5.0450 |
4.8308 |
3.4007 |
2.1509 |
1.0802 |
2.1485 |
3.3942 |
| C5 |
2.4107 |
2.7905 |
2.4201 |
1.3937 |
|
1.3931 |
3.7769 |
4.8048 |
4.0462 |
3.8702 |
3.3973 |
2.1466 |
1.0799 |
2.1518 |
| C6 |
1.3926 |
2.4183 |
2.7905 |
2.4112 |
1.3931 |
| 2.5013 |
3.6341 |
2.6567 |
3.3852 |
3.8704 |
3.3896 |
2.1488 |
1.0824 |
| C7 |
1.4847 |
2.4816 |
3.7603 |
4.2640 |
3.7769 |
2.5013 |
|
1.2258 |
1.0973 |
2.6529 |
4.6251 |
5.3442 |
4.6476 |
2.7124 |
| O8 |
2.3972 |
2.8546 |
4.2416 |
5.0450 |
4.8048 |
3.6341 |
1.2258 |
| 2.0282 |
2.5262 |
4.9044 |
6.1058 |
5.7502 |
3.9364 |
| H9 |
2.1804 |
3.4293 |
4.5876 |
4.8308 |
4.0462 |
2.6567 |
1.0973 |
2.0282 |
| 3.7328 |
5.5371 |
5.8931 |
4.7287 |
2.4067 |
| H10 |
2.1336 |
1.0801 |
2.1600 |
3.4007 |
3.8702 |
3.3852 |
2.6529 |
2.5262 |
3.7328 |
| 2.4969 |
4.2965 |
4.9500 |
4.2730 |
| H11 |
3.3902 |
2.1449 |
1.0799 |
2.1509 |
3.3973 |
3.8704 |
4.6251 |
4.9044 |
5.5371 |
2.4969 |
| 2.4753 |
4.2885 |
4.9528 |
| H12 |
3.8596 |
3.3884 |
2.1502 |
1.0802 |
2.1466 |
3.3896 |
5.3442 |
6.1058 |
5.8931 |
4.2965 |
2.4753 |
| 2.4721 |
4.2864 |
| H13 |
3.3905 |
3.8703 |
3.3982 |
2.1485 |
1.0799 |
2.1488 |
4.6476 |
5.7502 |
4.7287 |
4.9500 |
4.2885 |
2.4721 |
| 2.4799 |
| H14 |
2.1483 |
3.3978 |
3.8729 |
3.3942 |
2.1518 |
1.0824 |
2.7124 |
3.9364 |
2.4067 |
4.2730 |
4.9528 |
4.2864 |
2.4799 |
|
Maximum atom distance is 6.1058Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.904 |
|
C1 |
C6 |
C5 |
119.856 |
|
C1 |
C7 |
O8 |
124.072 |
|
C2 |
C1 |
C6 |
120.315 |
|
C2 |
C1 |
C7 |
118.960 |
|
C2 |
C3 |
C4 |
119.844 |
|
C3 |
C4 |
C5 |
120.264 |
|
C4 |
C5 |
C6 |
119.816 |
|
C6 |
C1 |
C7 |
120.725 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.502 |
|
C1 |
C6 |
H14 |
119.930 |
|
C1 |
C7 |
H9 |
114.390 |
|
C2 |
C3 |
H11 |
120.164 |
|
C3 |
C2 |
H10 |
121.594 |
|
C3 |
C4 |
H12 |
119.893 |
|
C4 |
C3 |
H11 |
119.992 |
|
C4 |
C5 |
H13 |
120.055 |
|
C5 |
C4 |
H12 |
119.843 |
|
C5 |
C6 |
H14 |
120.213 |
|
C6 |
C5 |
H13 |
120.129 |
|
O8 |
C7 |
H9 |
121.537 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.