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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
MP2=FULL/cc-pVQZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5673 |
0.0000 |
|
0.5235 |
-0.2185 |
0.0000 |
| C2 |
-1.0373 |
-0.3599 |
0.0000 |
|
-0.7318 |
-0.8186 |
0.0000 |
| C3 |
-0.7454 |
-1.7115 |
0.0000 |
|
-1.8665 |
-0.0285 |
0.0000 |
| C4 |
0.5776 |
-2.1400 |
0.0000 |
|
-1.7524 |
1.3574 |
0.0000 |
| C5 |
1.6120 |
-1.2156 |
0.0000 |
|
-0.5008 |
1.9559 |
0.0000 |
| C6 |
1.3223 |
0.1396 |
0.0000 |
|
0.6382 |
1.1665 |
0.0000 |
| C7 |
-0.2878 |
2.0103 |
0.0000 |
|
1.7443 |
-1.0400 |
0.0000 |
| O8 |
-1.4010 |
2.4891 |
0.0000 |
|
1.7572 |
-2.2518 |
0.0000 |
| H9 |
0.6037 |
2.6585 |
0.0000 |
|
2.6859 |
-0.4671 |
0.0000 |
| H10 |
-2.0538 |
0.0001 |
0.0000 |
|
-0.7911 |
-1.8953 |
0.0000 |
| H11 |
-1.5439 |
-2.4358 |
0.0000 |
|
-2.8425 |
-0.4864 |
0.0000 |
| H12 |
0.8004 |
-3.1950 |
0.0000 |
|
-2.6401 |
1.9695 |
0.0000 |
| H13 |
2.6363 |
-1.5514 |
0.0000 |
|
-0.4160 |
3.0304 |
0.0000 |
| H14 |
2.1173 |
0.8707 |
0.0000 |
|
1.6192 |
1.6185 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3913 |
2.3975 |
2.7682 |
2.4036 |
1.3898 |
1.4714 |
2.3783 |
2.1767 |
2.1307 |
3.3767 |
3.8465 |
3.3821 |
2.1389 |
| C2 |
1.3913 |
|
1.3827 |
2.4035 |
2.7840 |
2.4119 |
2.4859 |
2.8721 |
3.4357 |
1.0784 |
2.1368 |
3.3786 |
3.8619 |
3.3861 |
| C3 |
2.3975 |
1.3827 |
|
1.3907 |
2.4089 |
2.7752 |
3.7498 |
4.2514 |
4.5735 |
2.1544 |
1.0781 |
2.1425 |
3.3854 |
3.8552 |
| C4 |
2.7682 |
2.4035 |
1.3907 |
|
1.3872 |
2.3982 |
4.2396 |
5.0342 |
4.7987 |
3.3918 |
2.1420 |
1.0783 |
2.1412 |
3.3816 |
| C5 |
2.4036 |
2.7840 |
2.4089 |
1.3872 |
|
1.3858 |
3.7438 |
4.7752 |
4.0032 |
3.8621 |
3.3835 |
2.1393 |
1.0779 |
2.1467 |
| C6 |
1.3898 |
2.4119 |
2.7752 |
2.3982 |
1.3858 |
| 2.4682 |
3.5968 |
2.6195 |
3.3790 |
3.8532 |
3.3752 |
2.1414 |
1.0801 |
| C7 |
1.4714 |
2.4859 |
3.7498 |
4.2396 |
3.7438 |
2.4682 |
|
1.2118 |
1.1023 |
2.6757 |
4.6201 |
5.3179 |
4.6082 |
2.6615 |
| O8 |
2.3783 |
2.8721 |
4.2514 |
5.0342 |
4.7752 |
3.5968 |
1.2118 |
| 2.0119 |
2.5731 |
4.9269 |
6.0955 |
5.7118 |
3.8727 |
| H9 |
2.1767 |
3.4357 |
4.5735 |
4.7987 |
4.0032 |
2.6195 |
1.1023 |
2.0119 |
| 3.7590 |
5.5285 |
5.8569 |
4.6749 |
2.3425 |
| H10 |
2.1307 |
1.0784 |
2.1544 |
3.3918 |
3.8621 |
3.3790 |
2.6757 |
2.5731 |
3.7590 |
| 2.4886 |
4.2843 |
4.9400 |
4.2610 |
| H11 |
3.3767 |
2.1368 |
1.0781 |
2.1420 |
3.3835 |
3.8532 |
4.6201 |
4.9269 |
5.5285 |
2.4886 |
| 2.4642 |
4.2727 |
4.9333 |
| H12 |
3.8465 |
3.3786 |
2.1425 |
1.0783 |
2.1393 |
3.3752 |
5.3179 |
6.0955 |
5.8569 |
4.2843 |
2.4642 |
| 2.4641 |
4.2736 |
| H13 |
3.3821 |
3.8619 |
3.3854 |
2.1412 |
1.0779 |
2.1414 |
4.6082 |
5.7118 |
4.6749 |
4.9400 |
4.2727 |
2.4641 |
| 2.4770 |
| H14 |
2.1389 |
3.3861 |
3.8552 |
3.3816 |
2.1467 |
1.0801 |
2.6615 |
3.8727 |
2.3425 |
4.2610 |
4.9333 |
4.2736 |
2.4770 |
|
Maximum atom distance is 6.0955Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.605 |
|
C1 |
C6 |
C5 |
119.989 |
|
C1 |
C7 |
O8 |
124.551 |
|
C2 |
C1 |
C6 |
120.283 |
|
C2 |
C1 |
C7 |
120.513 |
|
C2 |
C3 |
C4 |
120.138 |
|
C3 |
C4 |
C5 |
120.263 |
|
C4 |
C5 |
C6 |
119.722 |
|
C6 |
C1 |
C7 |
119.204 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.704 |
|
C1 |
C6 |
H14 |
119.473 |
|
C1 |
C7 |
H9 |
114.742 |
|
C2 |
C3 |
H11 |
120.022 |
|
C3 |
C2 |
H10 |
121.691 |
|
C3 |
C4 |
H12 |
119.878 |
|
C4 |
C3 |
H11 |
119.839 |
|
C4 |
C5 |
H13 |
120.067 |
|
C5 |
C4 |
H12 |
119.859 |
|
C5 |
C6 |
H14 |
120.538 |
|
C6 |
C5 |
H13 |
120.211 |
|
O8 |
C7 |
H9 |
120.708 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.