|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5725 |
0.0000 |
|
0.5318 |
-0.2122 |
0.0000 |
| C2 |
-1.0486 |
-0.3608 |
0.0000 |
|
-0.7237 |
-0.8403 |
0.0000 |
| C3 |
-0.7649 |
-1.7210 |
0.0000 |
|
-1.8820 |
-0.0727 |
0.0000 |
| C4 |
0.5645 |
-2.1603 |
0.0000 |
|
-1.7974 |
1.3248 |
0.0000 |
| C5 |
1.6119 |
-1.2375 |
0.0000 |
|
-0.5521 |
1.9557 |
0.0000 |
| C6 |
1.3285 |
0.1266 |
0.0000 |
|
0.6099 |
1.1870 |
0.0000 |
| C7 |
-0.2752 |
2.0260 |
0.0000 |
|
1.7798 |
-1.0063 |
0.0000 |
| O8 |
-1.3816 |
2.5321 |
0.0000 |
|
1.8399 |
-2.2215 |
0.0000 |
| H9 |
0.6415 |
2.6630 |
0.0000 |
|
2.7111 |
-0.3909 |
0.0000 |
| H10 |
-2.0709 |
0.0039 |
0.0000 |
|
-0.7637 |
-1.9250 |
0.0000 |
| H11 |
-1.5737 |
-2.4458 |
0.0000 |
|
-2.8548 |
-0.5553 |
0.0000 |
| H12 |
0.7817 |
-3.2246 |
0.0000 |
|
-2.7054 |
1.9210 |
0.0000 |
| H13 |
2.6415 |
-1.5821 |
0.0000 |
|
-0.4906 |
3.0397 |
0.0000 |
| H14 |
2.1353 |
0.8562 |
0.0000 |
|
1.5865 |
1.6660 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4038 |
2.4177 |
2.7905 |
2.4237 |
1.4014 |
1.4793 |
2.3976 |
2.1867 |
2.1476 |
3.4039 |
3.8767 |
3.4088 |
2.1540 |
| C2 |
1.4038 |
|
1.3895 |
2.4166 |
2.8012 |
2.4266 |
2.5090 |
2.9120 |
3.4641 |
1.0854 |
2.1500 |
3.3987 |
3.8870 |
3.4086 |
| C3 |
2.4177 |
1.3895 |
|
1.4000 |
2.4254 |
2.7922 |
3.7789 |
4.2976 |
4.6041 |
2.1637 |
1.0860 |
2.1570 |
3.4092 |
3.8798 |
| C4 |
2.7905 |
2.4166 |
1.4000 |
|
1.3960 |
2.4112 |
4.2696 |
5.0799 |
4.8239 |
3.4102 |
2.1571 |
1.0862 |
2.1561 |
3.4010 |
| C5 |
2.4237 |
2.8012 |
2.4254 |
1.3960 |
|
1.3932 |
3.7697 |
4.8135 |
4.0193 |
3.8864 |
3.4070 |
2.1536 |
1.0858 |
2.1581 |
| C6 |
1.4014 |
2.4266 |
2.7922 |
2.4112 |
1.3932 |
| 2.4858 |
3.6237 |
2.6277 |
3.4017 |
3.8781 |
3.3955 |
2.1549 |
1.0877 |
| C7 |
1.4793 |
2.5090 |
3.7789 |
4.2696 |
3.7697 |
2.4858 |
|
1.2167 |
1.1163 |
2.7043 |
4.6564 |
5.3559 |
4.6395 |
2.6793 |
| O8 |
2.3976 |
2.9120 |
4.2976 |
5.0799 |
4.8135 |
3.6237 |
1.2167 |
| 2.0273 |
2.6204 |
4.9815 |
6.1497 |
5.7543 |
3.8958 |
| H9 |
2.1867 |
3.4641 |
4.6041 |
4.8239 |
4.0193 |
2.6277 |
1.1163 |
2.0273 |
| 3.7984 |
5.5683 |
5.8892 |
4.6926 |
2.3443 |
| H10 |
2.1476 |
1.0854 |
2.1637 |
3.4102 |
3.8864 |
3.4017 |
2.7043 |
2.6204 |
3.7984 |
| 2.4997 |
4.3082 |
4.9722 |
4.2917 |
| H11 |
3.4039 |
2.1500 |
1.0860 |
2.1571 |
3.4070 |
3.8781 |
4.6564 |
4.9815 |
5.5683 |
2.4997 |
| 2.4808 |
4.3028 |
4.9658 |
| H12 |
3.8767 |
3.3987 |
2.1570 |
1.0862 |
2.1536 |
3.3955 |
5.3559 |
6.1497 |
5.8892 |
4.3082 |
2.4808 |
| 2.4813 |
4.2994 |
| H13 |
3.4088 |
3.8870 |
3.4092 |
2.1561 |
1.0858 |
2.1549 |
4.6395 |
5.7543 |
4.6926 |
4.9722 |
4.3028 |
2.4813 |
| 2.4902 |
| H14 |
2.1540 |
3.4086 |
3.8798 |
3.4010 |
2.1581 |
1.0877 |
2.6793 |
3.8958 |
2.3443 |
4.2917 |
4.9658 |
4.2994 |
2.4902 |
|
Maximum atom distance is 6.1497Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.887 |
|
C1 |
C6 |
C5 |
120.287 |
|
C1 |
C7 |
O8 |
125.303 |
|
C2 |
C1 |
C6 |
119.776 |
|
C2 |
C1 |
C7 |
120.950 |
|
C2 |
C3 |
C4 |
120.070 |
|
C3 |
C4 |
C5 |
120.332 |
|
C4 |
C5 |
C6 |
119.648 |
|
C6 |
C1 |
C7 |
119.274 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.691 |
|
C1 |
C6 |
H14 |
119.323 |
|
C1 |
C7 |
H9 |
114.074 |
|
C2 |
C3 |
H11 |
120.078 |
|
C3 |
C2 |
H10 |
121.421 |
|
C3 |
C4 |
H12 |
119.823 |
|
C4 |
C3 |
H11 |
119.852 |
|
C4 |
C5 |
H13 |
120.113 |
|
C5 |
C4 |
H12 |
119.845 |
|
C5 |
C6 |
H14 |
120.390 |
|
C6 |
C5 |
H13 |
120.239 |
|
O8 |
C7 |
H9 |
120.623 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.