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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5668 |
0.0000 |
|
0.5251 |
-0.2136 |
0.0000 |
| C2 |
-1.0151 |
-0.3865 |
0.0000 |
|
-0.7404 |
-0.7947 |
0.0000 |
| C3 |
-0.7052 |
-1.7358 |
0.0000 |
|
-1.8736 |
0.0007 |
0.0000 |
| C4 |
0.6227 |
-2.1418 |
0.0000 |
|
-1.7494 |
1.3837 |
0.0000 |
| C5 |
1.6387 |
-1.1974 |
0.0000 |
|
-0.4918 |
1.9691 |
0.0000 |
| C6 |
1.3278 |
0.1530 |
0.0000 |
|
0.6419 |
1.1724 |
0.0000 |
| C7 |
-0.3399 |
2.0411 |
0.0000 |
|
1.7627 |
-1.0838 |
0.0000 |
| O8 |
-1.4784 |
2.4805 |
0.0000 |
|
1.7408 |
-2.3040 |
0.0000 |
| H9 |
0.5386 |
2.7089 |
0.0000 |
|
2.7122 |
-0.5217 |
0.0000 |
| H10 |
-2.0470 |
-0.0563 |
0.0000 |
|
-0.8233 |
-1.8750 |
0.0000 |
| H11 |
-1.4969 |
-2.4741 |
0.0000 |
|
-2.8558 |
-0.4545 |
0.0000 |
| H12 |
0.8654 |
-3.1972 |
0.0000 |
|
-2.6356 |
2.0062 |
0.0000 |
| H13 |
2.6736 |
-1.5148 |
0.0000 |
|
-0.3959 |
3.0473 |
0.0000 |
| H14 |
2.1194 |
0.8925 |
0.0000 |
|
1.6252 |
1.6270 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3925 |
2.4082 |
2.7792 |
2.4079 |
1.3908 |
1.5130 |
2.4183 |
2.2087 |
2.1397 |
3.3894 |
3.8623 |
3.3885 |
2.1443 |
| C2 |
1.3925 |
|
1.3844 |
2.4007 |
2.7749 |
2.4042 |
2.5198 |
2.9042 |
3.4634 |
1.0834 |
2.1425 |
3.3818 |
3.8575 |
3.3854 |
| C3 |
2.4082 |
1.3844 |
|
1.3885 |
2.4049 |
2.7750 |
3.7946 |
4.2866 |
4.6154 |
2.1497 |
1.0826 |
2.1453 |
3.3860 |
3.8582 |
| C4 |
2.7792 |
2.4007 |
1.3885 |
|
1.3871 |
2.4006 |
4.2922 |
5.0774 |
4.8514 |
3.3877 |
2.1454 |
1.0830 |
2.1447 |
3.3833 |
| C5 |
2.4079 |
2.7749 |
2.4049 |
1.3871 |
|
1.3857 |
3.7951 |
4.8212 |
4.0583 |
3.8583 |
3.3856 |
2.1441 |
1.0825 |
2.1445 |
| C6 |
1.3908 |
2.4042 |
2.7750 |
2.4006 |
1.3857 |
| 2.5192 |
3.6459 |
2.6750 |
3.3813 |
3.8575 |
3.3820 |
2.1431 |
1.0833 |
| C7 |
1.5130 |
2.5198 |
3.7946 |
4.2922 |
3.7951 |
2.5192 |
|
1.2204 |
1.1034 |
2.7043 |
4.6612 |
5.3752 |
4.6611 |
2.7143 |
| O8 |
2.4183 |
2.9042 |
4.2866 |
5.0774 |
4.8212 |
3.6459 |
1.2204 |
| 2.0299 |
2.5997 |
4.9547 |
6.1425 |
5.7622 |
3.9327 |
| H9 |
2.2087 |
3.4634 |
4.6154 |
4.8514 |
4.0583 |
2.6750 |
1.1034 |
2.0299 |
| 3.7856 |
5.5684 |
5.9151 |
4.7327 |
2.4079 |
| H10 |
2.1397 |
1.0834 |
2.1497 |
3.3877 |
3.8583 |
3.3813 |
2.7043 |
2.5997 |
3.7856 |
| 2.4797 |
4.2834 |
4.9408 |
4.2730 |
| H11 |
3.3894 |
2.1425 |
1.0826 |
2.1454 |
3.3856 |
3.8575 |
4.6612 |
4.9547 |
5.5684 |
2.4797 |
| 2.4705 |
4.2794 |
4.9408 |
| H12 |
3.8623 |
3.3818 |
2.1453 |
1.0830 |
2.1441 |
3.3820 |
5.3752 |
6.1425 |
5.9151 |
4.2834 |
2.4705 |
| 2.4699 |
4.2777 |
| H13 |
3.3885 |
3.8575 |
3.3860 |
2.1447 |
1.0825 |
2.1431 |
4.6611 |
5.7622 |
4.7327 |
4.9408 |
4.2794 |
2.4699 |
| 2.4703 |
| H14 |
2.1443 |
3.3854 |
3.8582 |
3.3833 |
2.1445 |
1.0833 |
2.7143 |
3.9327 |
2.4079 |
4.2730 |
4.9408 |
4.2777 |
2.4703 |
|
Maximum atom distance is 6.1425Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.267 |
|
C1 |
C6 |
C5 |
120.277 |
|
C1 |
C7 |
O8 |
124.083 |
|
C2 |
C1 |
C6 |
119.486 |
|
C2 |
C1 |
C7 |
120.221 |
|
C2 |
C3 |
C4 |
119.936 |
|
C3 |
C4 |
C5 |
120.095 |
|
C4 |
C5 |
C6 |
119.940 |
|
C6 |
C1 |
C7 |
120.293 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
119.053 |
|
C1 |
C6 |
H14 |
119.634 |
|
C1 |
C7 |
H9 |
114.258 |
|
C2 |
C3 |
H11 |
120.067 |
|
C3 |
C2 |
H10 |
120.681 |
|
C3 |
C4 |
H12 |
119.951 |
|
C4 |
C3 |
H11 |
119.997 |
|
C4 |
C5 |
H13 |
120.046 |
|
C5 |
C4 |
H12 |
119.954 |
|
C5 |
C6 |
H14 |
120.089 |
|
C6 |
C5 |
H13 |
120.014 |
|
O8 |
C7 |
H9 |
121.659 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.