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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/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5645 |
0.0000 |
|
0.5228 |
-0.2129 |
0.0000 |
| C2 |
-1.0354 |
-0.3606 |
0.0000 |
|
-0.7246 |
-0.8229 |
0.0000 |
| C3 |
-0.7512 |
-1.7072 |
0.0000 |
|
-1.8644 |
-0.0518 |
0.0000 |
| C4 |
0.5671 |
-2.1370 |
0.0000 |
|
-1.7653 |
1.3313 |
0.0000 |
| C5 |
1.5997 |
-1.2221 |
0.0000 |
|
-0.5284 |
1.9425 |
0.0000 |
| C6 |
1.3127 |
0.1304 |
0.0000 |
|
0.6159 |
1.1665 |
0.0000 |
| C7 |
-0.2865 |
2.0193 |
0.0000 |
|
1.7621 |
-1.0271 |
0.0000 |
| O8 |
-1.3696 |
2.4933 |
0.0000 |
|
1.7925 |
-2.2089 |
0.0000 |
| H9 |
0.6008 |
2.6605 |
0.0000 |
|
2.6906 |
-0.4471 |
0.0000 |
| H10 |
-2.0478 |
-0.0099 |
0.0000 |
|
-0.7817 |
-1.8928 |
0.0000 |
| H11 |
-1.5483 |
-2.4245 |
0.0000 |
|
-2.8295 |
-0.5194 |
0.0000 |
| H12 |
0.7848 |
-3.1876 |
0.0000 |
|
-2.6561 |
1.9292 |
0.0000 |
| H13 |
2.6182 |
-1.5571 |
0.0000 |
|
-0.4544 |
3.0121 |
0.0000 |
| H14 |
2.1116 |
0.8481 |
0.0000 |
|
1.5820 |
1.6357 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3885 |
2.3927 |
2.7604 |
2.3981 |
1.3826 |
1.4828 |
2.3656 |
2.1804 |
2.1269 |
3.3663 |
3.8333 |
3.3699 |
2.1306 |
| C2 |
1.3885 |
|
1.3762 |
2.3924 |
2.7723 |
2.3989 |
2.4950 |
2.8734 |
3.4357 |
1.0715 |
2.1267 |
3.3623 |
3.8445 |
3.3712 |
| C3 |
2.3927 |
1.3762 |
|
1.3866 |
2.4005 |
2.7634 |
3.7554 |
4.2457 |
4.5721 |
2.1358 |
1.0724 |
2.1334 |
3.3728 |
3.8374 |
| C4 |
2.7604 |
2.3924 |
1.3866 |
|
1.3797 |
2.3869 |
4.2431 |
5.0191 |
4.7976 |
3.3708 |
2.1348 |
1.0729 |
2.1316 |
3.3611 |
| C5 |
2.3981 |
2.7723 |
2.4005 |
1.3797 |
|
1.3826 |
3.7503 |
4.7561 |
4.0090 |
3.8437 |
3.3699 |
2.1278 |
1.0722 |
2.1326 |
| C6 |
1.3826 |
2.3989 |
2.7634 |
2.3869 |
1.3826 |
| 2.4750 |
3.5746 |
2.6283 |
3.3635 |
3.8358 |
3.3597 |
2.1335 |
1.0740 |
| C7 |
1.4828 |
2.4950 |
3.7554 |
4.2431 |
3.7503 |
2.4750 |
|
1.1823 |
1.0947 |
2.6870 |
4.6195 |
5.3160 |
4.6074 |
2.6689 |
| O8 |
2.3656 |
2.8734 |
4.2457 |
5.0191 |
4.7561 |
3.5746 |
1.1823 |
| 1.9775 |
2.5935 |
4.9211 |
6.0757 |
5.6840 |
3.8504 |
| H9 |
2.1804 |
3.4357 |
4.5721 |
4.7976 |
4.0090 |
2.6283 |
1.0947 |
1.9775 |
| 3.7612 |
5.5205 |
5.8510 |
4.6752 |
2.3595 |
| H10 |
2.1269 |
1.0715 |
2.1358 |
3.3708 |
3.8437 |
3.3635 |
2.6870 |
2.5935 |
3.7612 |
| 2.4657 |
4.2569 |
4.9159 |
4.2471 |
| H11 |
3.3663 |
2.1267 |
1.0724 |
2.1348 |
3.3699 |
3.8358 |
4.6195 |
4.9211 |
5.5205 |
2.4657 |
| 2.4548 |
4.2559 |
4.9098 |
| H12 |
3.8333 |
3.3623 |
2.1334 |
1.0729 |
2.1278 |
3.3597 |
5.3160 |
6.0757 |
5.8510 |
4.2569 |
2.4548 |
| 2.4536 |
4.2483 |
| H13 |
3.3699 |
3.8445 |
3.3728 |
2.1316 |
1.0722 |
2.1335 |
4.6074 |
5.6840 |
4.6752 |
4.9159 |
4.2559 |
2.4536 |
| 2.4580 |
| H14 |
2.1306 |
3.3712 |
3.8374 |
3.3611 |
2.1326 |
1.0740 |
2.6689 |
3.8504 |
2.3595 |
4.2471 |
4.9098 |
4.2483 |
2.4580 |
|
Maximum atom distance is 6.0757Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.865 |
|
C1 |
C6 |
C5 |
120.280 |
|
C1 |
C7 |
O8 |
124.776 |
|
C2 |
C1 |
C6 |
119.920 |
|
C2 |
C1 |
C7 |
120.640 |
|
C2 |
C3 |
C4 |
119.977 |
|
C3 |
C4 |
C5 |
120.396 |
|
C4 |
C5 |
C6 |
119.562 |
|
C6 |
C1 |
C7 |
119.440 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
119.113 |
|
C1 |
C6 |
H14 |
119.767 |
|
C1 |
C7 |
H9 |
114.708 |
|
C2 |
C3 |
H11 |
120.071 |
|
C3 |
C2 |
H10 |
121.022 |
|
C3 |
C4 |
H12 |
119.770 |
|
C4 |
C3 |
H11 |
119.952 |
|
C4 |
C5 |
H13 |
120.250 |
|
C5 |
C4 |
H12 |
119.834 |
|
C5 |
C6 |
H14 |
119.953 |
|
C6 |
C5 |
H13 |
120.187 |
|
O8 |
C7 |
H9 |
120.517 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.