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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
MP2/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5730 |
0.0000 |
|
0.5268 |
-0.2253 |
0.0000 |
| C2 |
-1.0443 |
-0.3642 |
0.0000 |
|
-0.7455 |
-0.8170 |
0.0000 |
| C3 |
-0.7464 |
-1.7261 |
0.0000 |
|
-1.8806 |
-0.0075 |
0.0000 |
| C4 |
0.5877 |
-2.1566 |
0.0000 |
|
-1.7518 |
1.3884 |
0.0000 |
| C5 |
1.6279 |
-1.2219 |
0.0000 |
|
-0.4833 |
1.9772 |
0.0000 |
| C6 |
1.3345 |
0.1441 |
0.0000 |
|
0.6572 |
1.1703 |
0.0000 |
| C7 |
-0.2919 |
2.0236 |
0.0000 |
|
1.7458 |
-1.0641 |
0.0000 |
| O8 |
-1.4238 |
2.5056 |
0.0000 |
|
1.7439 |
-2.2944 |
0.0000 |
| H9 |
0.5949 |
2.6831 |
0.0000 |
|
2.7009 |
-0.5081 |
0.0000 |
| H10 |
-2.0676 |
-0.0094 |
0.0000 |
|
-0.8216 |
-1.8974 |
0.0000 |
| H11 |
-1.5480 |
-2.4545 |
0.0000 |
|
-2.8655 |
-0.4581 |
0.0000 |
| H12 |
0.8140 |
-3.2159 |
0.0000 |
|
-2.6367 |
2.0130 |
0.0000 |
| H13 |
2.6579 |
-1.5564 |
0.0000 |
|
-0.3859 |
3.0558 |
0.0000 |
| H14 |
2.1348 |
0.8769 |
0.0000 |
|
1.6457 |
1.6180 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4032 |
2.4172 |
2.7921 |
2.4231 |
1.4017 |
1.4797 |
2.4005 |
2.1924 |
2.1481 |
3.4003 |
3.8753 |
3.4057 |
2.1563 |
| C2 |
1.4032 |
|
1.3941 |
2.4241 |
2.8065 |
2.4325 |
2.5036 |
2.8948 |
3.4603 |
1.0831 |
2.1501 |
3.4037 |
3.8894 |
3.4127 |
| C3 |
2.4172 |
1.3941 |
|
1.4018 |
2.4272 |
2.7978 |
3.7772 |
4.2856 |
4.6088 |
2.1664 |
1.0831 |
2.1573 |
3.4085 |
3.8828 |
| C4 |
2.7921 |
2.4241 |
1.4018 |
|
1.3985 |
2.4188 |
4.2718 |
5.0776 |
4.8397 |
3.4149 |
2.1563 |
1.0832 |
2.1555 |
3.4052 |
| C5 |
2.4231 |
2.8065 |
2.4272 |
1.3985 |
|
1.3971 |
3.7708 |
4.8174 |
4.0393 |
3.8894 |
3.4067 |
2.1537 |
1.0830 |
2.1591 |
| C6 |
1.4017 |
2.4325 |
2.7978 |
2.4188 |
1.3971 |
| 2.4856 |
3.6311 |
2.6446 |
3.4056 |
3.8808 |
3.4000 |
2.1547 |
1.0851 |
| C7 |
1.4797 |
2.5036 |
3.7772 |
4.2718 |
3.7708 |
2.4856 |
|
1.2302 |
1.1052 |
2.6993 |
4.6509 |
5.3550 |
4.6387 |
2.6840 |
| O8 |
2.4005 |
2.8948 |
4.2856 |
5.0776 |
4.8174 |
3.6311 |
1.2302 |
| 2.0265 |
2.5960 |
4.9616 |
6.1435 |
5.7585 |
3.9136 |
| H9 |
2.1924 |
3.4603 |
4.6088 |
4.8397 |
4.0393 |
2.6446 |
1.1052 |
2.0265 |
| 3.7866 |
5.5666 |
5.9031 |
4.7148 |
2.3736 |
| H10 |
2.1481 |
1.0831 |
2.1664 |
3.4149 |
3.8894 |
3.4056 |
2.6993 |
2.5960 |
3.7866 |
| 2.4998 |
4.3111 |
4.9723 |
4.2948 |
| H11 |
3.4003 |
2.1501 |
1.0831 |
2.1563 |
3.4067 |
3.8808 |
4.6509 |
4.9616 |
5.5666 |
2.4998 |
| 2.4816 |
4.3007 |
4.9659 |
| H12 |
3.8753 |
3.4037 |
2.1573 |
1.0832 |
2.1537 |
3.4000 |
5.3550 |
6.1435 |
5.9031 |
4.3111 |
2.4816 |
| 2.4807 |
4.3006 |
| H13 |
3.4057 |
3.8894 |
3.4085 |
2.1555 |
1.0830 |
2.1547 |
4.6387 |
5.7585 |
4.7148 |
4.9723 |
4.3007 |
2.4807 |
| 2.4888 |
| H14 |
2.1563 |
3.4127 |
3.8828 |
3.4052 |
2.1591 |
1.0851 |
2.6840 |
3.9136 |
2.3736 |
4.2948 |
4.9659 |
4.3006 |
2.4888 |
|
Maximum atom distance is 6.1435Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.564 |
|
C1 |
C6 |
C5 |
119.942 |
|
C1 |
C7 |
O8 |
124.442 |
|
C2 |
C1 |
C6 |
120.276 |
|
C2 |
C1 |
C7 |
120.527 |
|
C2 |
C3 |
C4 |
120.224 |
|
C3 |
C4 |
C5 |
120.175 |
|
C4 |
C5 |
C6 |
119.820 |
|
C6 |
C1 |
C7 |
119.198 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.969 |
|
C1 |
C6 |
H14 |
119.700 |
|
C1 |
C7 |
H9 |
115.258 |
|
C2 |
C3 |
H11 |
119.918 |
|
C3 |
C2 |
H10 |
121.467 |
|
C3 |
C4 |
H12 |
119.942 |
|
C4 |
C3 |
H11 |
119.858 |
|
C4 |
C5 |
H13 |
120.066 |
|
C5 |
C4 |
H12 |
119.883 |
|
C5 |
C6 |
H14 |
120.358 |
|
C6 |
C5 |
H13 |
120.115 |
|
O8 |
C7 |
H9 |
120.299 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.