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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5717 |
0.0000 |
|
0.5268 |
0.2222 |
0.0000 |
| C2 |
-1.0365 |
-0.3670 |
0.0000 |
|
0.0646 |
-1.0977 |
0.0000 |
| C3 |
-0.7341 |
-1.7234 |
0.0000 |
|
-1.3027 |
-1.3461 |
0.0000 |
| C4 |
0.5988 |
-2.1440 |
0.0000 |
|
-2.2082 |
-0.2814 |
0.0000 |
| C5 |
1.6321 |
-1.2072 |
0.0000 |
|
-1.7466 |
1.0348 |
0.0000 |
| C6 |
1.3324 |
0.1530 |
0.0000 |
|
-0.3768 |
1.2871 |
0.0000 |
| C7 |
-0.3116 |
2.0174 |
0.0000 |
|
1.9800 |
0.4968 |
0.0000 |
| O8 |
-1.4367 |
2.4786 |
0.0000 |
|
2.8421 |
-0.3606 |
0.0000 |
| H9 |
0.5772 |
2.6814 |
0.0000 |
|
2.2464 |
1.5737 |
0.0000 |
| H10 |
-2.0599 |
-0.0092 |
0.0000 |
|
0.7919 |
-1.9016 |
0.0000 |
| H11 |
-1.5319 |
-2.4572 |
0.0000 |
|
-1.6688 |
-2.3663 |
0.0000 |
| H12 |
0.8306 |
-3.2030 |
0.0000 |
|
-3.2741 |
-0.4793 |
0.0000 |
| H13 |
2.6644 |
-1.5375 |
0.0000 |
|
-2.4520 |
1.8576 |
0.0000 |
| H14 |
2.1267 |
0.8933 |
0.0000 |
|
-0.0033 |
2.3067 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3984 |
2.4096 |
2.7809 |
2.4142 |
1.3966 |
1.4789 |
2.3875 |
2.1872 |
2.1402 |
3.3943 |
3.8651 |
3.3982 |
2.1509 |
| C2 |
1.3984 |
|
1.3897 |
2.4149 |
2.7978 |
2.4253 |
2.4921 |
2.8735 |
3.4491 |
1.0841 |
2.1481 |
3.3955 |
3.8816 |
3.4050 |
| C3 |
2.4096 |
1.3897 |
|
1.3977 |
2.4219 |
2.7913 |
3.7646 |
4.2603 |
4.5958 |
2.1670 |
1.0839 |
2.1535 |
3.4036 |
3.8770 |
| C4 |
2.7809 |
2.4149 |
1.3977 |
|
1.3947 |
2.4112 |
4.2598 |
5.0508 |
4.8254 |
3.4096 |
2.1536 |
1.0842 |
2.1528 |
3.3999 |
| C5 |
2.4142 |
2.7978 |
2.4219 |
1.3947 |
|
1.3928 |
3.7652 |
4.7961 |
4.0291 |
3.8815 |
3.4020 |
2.1508 |
1.0838 |
2.1580 |
| C6 |
1.3966 |
2.4253 |
2.7913 |
2.4112 |
1.3928 |
| 2.4858 |
3.6161 |
2.6388 |
3.3961 |
3.8752 |
3.3933 |
2.1521 |
1.0858 |
| C7 |
1.4789 |
2.4921 |
3.7646 |
4.2598 |
3.7652 |
2.4858 |
|
1.2159 |
1.1094 |
2.6765 |
4.6380 |
5.3440 |
4.6361 |
2.6850 |
| O8 |
2.3875 |
2.8735 |
4.2603 |
5.0508 |
4.7961 |
3.6161 |
1.2159 |
| 2.0240 |
2.5647 |
4.9367 |
6.1173 |
5.7400 |
3.9001 |
| H9 |
2.1872 |
3.4491 |
4.5958 |
4.8254 |
4.0291 |
2.6388 |
1.1094 |
2.0240 |
| 3.7674 |
5.5545 |
5.8898 |
4.7069 |
2.3660 |
| H10 |
2.1402 |
1.0841 |
2.1670 |
3.4096 |
3.8815 |
3.3961 |
2.6765 |
2.5647 |
3.7674 |
| 2.5043 |
4.3076 |
4.9653 |
4.2828 |
| H11 |
3.3943 |
2.1481 |
1.0839 |
2.1536 |
3.4020 |
3.8752 |
4.6380 |
4.9367 |
5.5545 |
2.5043 |
| 2.4774 |
4.2959 |
4.9610 |
| H12 |
3.8651 |
3.3955 |
2.1535 |
1.0842 |
2.1508 |
3.3933 |
5.3440 |
6.1173 |
5.8898 |
4.3076 |
2.4774 |
| 2.4773 |
4.2965 |
| H13 |
3.3982 |
3.8816 |
3.4036 |
2.1528 |
1.0838 |
2.1521 |
4.6361 |
5.7400 |
4.7069 |
4.9653 |
4.2959 |
2.4773 |
| 2.4895 |
| H14 |
2.1509 |
3.4050 |
3.8770 |
3.3999 |
2.1580 |
1.0858 |
2.6850 |
3.9001 |
2.3660 |
4.2828 |
4.9610 |
4.2965 |
2.4895 |
|
Maximum atom distance is 6.1173Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.595 |
|
C1 |
C6 |
C5 |
119.875 |
|
C1 |
C7 |
O8 |
124.453 |
|
C2 |
C1 |
C6 |
120.389 |
|
C2 |
C1 |
C7 |
119.999 |
|
C2 |
C3 |
C4 |
120.081 |
|
C3 |
C4 |
C5 |
120.296 |
|
C4 |
C5 |
C6 |
119.764 |
|
C6 |
C1 |
C7 |
119.612 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.567 |
|
C1 |
C6 |
H14 |
119.566 |
|
C1 |
C7 |
H9 |
114.594 |
|
C2 |
C3 |
H11 |
120.039 |
|
C3 |
C2 |
H10 |
121.837 |
|
C3 |
C4 |
H12 |
119.857 |
|
C4 |
C3 |
H11 |
119.880 |
|
C4 |
C5 |
H13 |
120.068 |
|
C5 |
C4 |
H12 |
119.847 |
|
C5 |
C6 |
H14 |
120.559 |
|
C6 |
C5 |
H13 |
120.168 |
|
O8 |
C7 |
H9 |
120.952 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.