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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
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5735 |
0.0000 |
|
0.5316 |
0.2153 |
0.0000 |
| C2 |
-1.0450 |
-0.3644 |
0.0000 |
|
0.0545 |
-1.1054 |
0.0000 |
| C3 |
-0.7547 |
-1.7246 |
0.0000 |
|
-1.3152 |
-1.3468 |
0.0000 |
| C4 |
0.5780 |
-2.1568 |
0.0000 |
|
-2.2160 |
-0.2738 |
0.0000 |
| C5 |
1.6221 |
-1.2281 |
0.0000 |
|
-1.7472 |
1.0425 |
0.0000 |
| C6 |
1.3318 |
0.1358 |
0.0000 |
|
-0.3740 |
1.2854 |
0.0000 |
| C7 |
-0.2894 |
2.0253 |
0.0000 |
|
1.9859 |
0.4919 |
0.0000 |
| O8 |
-1.4052 |
2.5167 |
0.0000 |
|
2.8602 |
-0.3578 |
0.0000 |
| H9 |
0.6242 |
2.6753 |
0.0000 |
|
2.2454 |
1.5827 |
0.0000 |
| H10 |
-2.0723 |
0.0026 |
0.0000 |
|
0.7802 |
-1.9199 |
0.0000 |
| H11 |
-1.5634 |
-2.4567 |
0.0000 |
|
-1.6903 |
-2.3712 |
0.0000 |
| H12 |
0.8018 |
-3.2246 |
0.0000 |
|
-3.2898 |
-0.4672 |
0.0000 |
| H13 |
2.6578 |
-1.5696 |
0.0000 |
|
-2.4525 |
1.8744 |
0.0000 |
| H14 |
2.1373 |
0.8744 |
0.0000 |
|
0.0082 |
2.3093 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4042 |
2.4188 |
2.7908 |
2.4243 |
1.4019 |
1.4804 |
2.3981 |
2.1925 |
2.1496 |
3.4097 |
3.8819 |
3.4143 |
2.1584 |
| C2 |
1.4042 |
|
1.3909 |
2.4180 |
2.8035 |
2.4289 |
2.5063 |
2.9035 |
3.4678 |
1.0909 |
2.1556 |
3.4047 |
3.8941 |
3.4149 |
| C3 |
2.4188 |
1.3909 |
|
1.4010 |
2.4280 |
2.7954 |
3.7786 |
4.2909 |
4.6108 |
2.1724 |
1.0908 |
2.1617 |
3.4160 |
3.8882 |
| C4 |
2.7908 |
2.4180 |
1.4010 |
|
1.3973 |
2.4133 |
4.2711 |
5.0769 |
4.8322 |
3.4186 |
2.1622 |
1.0911 |
2.1612 |
3.4087 |
| C5 |
2.4243 |
2.8035 |
2.4280 |
1.3973 |
|
1.3945 |
3.7734 |
4.8154 |
4.0289 |
3.8940 |
3.4141 |
2.1584 |
1.0906 |
2.1647 |
| C6 |
1.4019 |
2.4289 |
2.7954 |
2.4133 |
1.3945 |
| 2.4897 |
3.6277 |
2.6362 |
3.4067 |
3.8862 |
3.4020 |
2.1603 |
1.0929 |
| C7 |
1.4804 |
2.5063 |
3.7786 |
4.2711 |
3.7734 |
2.4897 |
|
1.2192 |
1.1212 |
2.6963 |
4.6595 |
5.3621 |
4.6486 |
2.6858 |
| O8 |
2.3981 |
2.9035 |
4.2909 |
5.0769 |
4.8154 |
3.6277 |
1.2192 |
| 2.0356 |
2.6012 |
4.9759 |
6.1510 |
5.7625 |
3.9047 |
| H9 |
2.1925 |
3.4678 |
4.6108 |
4.8322 |
4.0289 |
2.6362 |
1.1212 |
2.0356 |
| 3.7966 |
5.5787 |
5.9026 |
4.7069 |
2.3522 |
| H10 |
2.1496 |
1.0909 |
2.1724 |
3.4186 |
3.8940 |
3.4067 |
2.6963 |
2.6012 |
3.7966 |
| 2.5114 |
4.3215 |
4.9846 |
4.2990 |
| H11 |
3.4097 |
2.1556 |
1.0908 |
2.1622 |
3.4141 |
3.8862 |
4.6595 |
4.9759 |
5.5787 |
2.5114 |
| 2.4867 |
4.3134 |
4.9791 |
| H12 |
3.8819 |
3.4047 |
2.1617 |
1.0911 |
2.1584 |
3.4020 |
5.3621 |
6.1510 |
5.9026 |
4.3215 |
2.4867 |
| 2.4868 |
4.3111 |
| H13 |
3.4143 |
3.8941 |
3.4160 |
2.1612 |
1.0906 |
2.1603 |
4.6486 |
5.7625 |
4.7069 |
4.9846 |
4.3134 |
2.4868 |
| 2.4988 |
| H14 |
2.1584 |
3.4149 |
3.8882 |
3.4087 |
2.1647 |
1.0929 |
2.6858 |
3.9047 |
2.3522 |
4.2990 |
4.9791 |
4.3111 |
2.4988 |
|
Maximum atom distance is 6.1510Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.857 |
|
C1 |
C6 |
C5 |
120.210 |
|
C1 |
C7 |
O8 |
125.043 |
|
C2 |
C1 |
C6 |
119.899 |
|
C2 |
C1 |
C7 |
120.633 |
|
C2 |
C3 |
C4 |
120.017 |
|
C3 |
C4 |
C5 |
120.382 |
|
C4 |
C5 |
C6 |
119.635 |
|
C6 |
C1 |
C7 |
119.468 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.437 |
|
C1 |
C6 |
H14 |
119.288 |
|
C1 |
C7 |
H9 |
114.157 |
|
C2 |
C3 |
H11 |
120.105 |
|
C3 |
C2 |
H10 |
121.705 |
|
C3 |
C4 |
H12 |
119.806 |
|
C4 |
C3 |
H11 |
119.877 |
|
C4 |
C5 |
H13 |
120.103 |
|
C5 |
C4 |
H12 |
119.812 |
|
C5 |
C6 |
H14 |
120.502 |
|
C6 |
C5 |
H13 |
120.262 |
|
O8 |
C7 |
H9 |
120.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.