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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5647 |
0.0000 |
|
0.5243 |
-0.2098 |
0.0000 |
| C2 |
-1.0354 |
-0.3609 |
0.0000 |
|
-0.7198 |
-0.8271 |
0.0000 |
| C3 |
-0.7508 |
-1.7078 |
0.0000 |
|
-1.8645 |
-0.0625 |
0.0000 |
| C4 |
0.5679 |
-2.1375 |
0.0000 |
|
-1.7734 |
1.3215 |
0.0000 |
| C5 |
1.6006 |
-1.2219 |
0.0000 |
|
-0.5396 |
1.9401 |
0.0000 |
| C6 |
1.3132 |
0.1308 |
0.0000 |
|
0.6094 |
1.1706 |
0.0000 |
| C7 |
-0.2873 |
2.0195 |
0.0000 |
|
1.7681 |
-1.0171 |
0.0000 |
| O8 |
-1.3714 |
2.4936 |
0.0000 |
|
1.8055 |
-2.1998 |
0.0000 |
| H9 |
0.5997 |
2.6616 |
0.0000 |
|
2.6938 |
-0.4323 |
0.0000 |
| H10 |
-2.0483 |
-0.0101 |
0.0000 |
|
-0.7705 |
-1.8979 |
0.0000 |
| H11 |
-1.5481 |
-2.4257 |
0.0000 |
|
-2.8272 |
-0.5359 |
0.0000 |
| H12 |
0.7861 |
-3.1884 |
0.0000 |
|
-2.6680 |
1.9145 |
0.0000 |
| H13 |
2.6197 |
-1.5568 |
0.0000 |
|
-0.4719 |
3.0106 |
0.0000 |
| H14 |
2.1124 |
0.8490 |
0.0000 |
|
1.5731 |
1.6456 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3888 |
2.3933 |
2.7612 |
2.3987 |
1.3831 |
1.4829 |
2.3667 |
2.1810 |
2.1274 |
3.3673 |
3.8345 |
3.3710 |
2.1314 |
| C2 |
1.3888 |
|
1.3766 |
2.3930 |
2.7730 |
2.3995 |
2.4952 |
2.8742 |
3.4364 |
1.0719 |
2.1275 |
3.3634 |
3.8457 |
3.3723 |
| C3 |
2.3933 |
1.3766 |
|
1.3870 |
2.4011 |
2.7642 |
3.7560 |
4.2470 |
4.5734 |
2.1367 |
1.0728 |
2.1340 |
3.3739 |
3.8387 |
| C4 |
2.7612 |
2.3930 |
1.3870 |
|
1.3801 |
2.3876 |
4.2440 |
5.0207 |
4.7992 |
3.3719 |
2.1356 |
1.0733 |
2.1323 |
3.3622 |
| C5 |
2.3987 |
2.7730 |
2.4011 |
1.3801 |
|
1.3829 |
3.7511 |
4.7579 |
4.0104 |
3.8448 |
3.3710 |
2.1285 |
1.0727 |
2.1332 |
| C6 |
1.3831 |
2.3995 |
2.7642 |
2.3876 |
1.3829 |
| 2.4756 |
3.5763 |
2.6294 |
3.3645 |
3.8370 |
3.3608 |
2.1342 |
1.0744 |
| C7 |
1.4829 |
2.4952 |
3.7560 |
4.2440 |
3.7511 |
2.4756 |
|
1.1832 |
1.0950 |
2.6871 |
4.6205 |
5.3174 |
4.6087 |
2.6699 |
| O8 |
2.3667 |
2.8742 |
4.2470 |
5.0207 |
4.7579 |
3.5763 |
1.1832 |
| 1.9782 |
2.5936 |
4.9224 |
6.0778 |
5.6863 |
3.8524 |
| H9 |
2.1810 |
3.4364 |
4.5734 |
4.7992 |
4.0104 |
2.6294 |
1.0950 |
1.9782 |
| 3.7616 |
5.5221 |
5.8530 |
4.6771 |
2.3609 |
| H10 |
2.1274 |
1.0719 |
2.1367 |
3.3719 |
3.8448 |
3.3645 |
2.6871 |
2.5936 |
3.7616 |
| 2.4668 |
4.2585 |
4.9175 |
4.2484 |
| H11 |
3.3673 |
2.1275 |
1.0728 |
2.1356 |
3.3710 |
3.8370 |
4.6205 |
4.9224 |
5.5221 |
2.4668 |
| 2.4556 |
4.2574 |
4.9115 |
| H12 |
3.8345 |
3.3634 |
2.1340 |
1.0733 |
2.1285 |
3.3608 |
5.3174 |
6.0778 |
5.8530 |
4.2585 |
2.4556 |
| 2.4544 |
4.2497 |
| H13 |
3.3710 |
3.8457 |
3.3739 |
2.1323 |
1.0727 |
2.1342 |
4.6087 |
5.6863 |
4.6771 |
4.9175 |
4.2574 |
2.4544 |
| 2.4587 |
| H14 |
2.1314 |
3.3723 |
3.8387 |
3.3622 |
2.1332 |
1.0744 |
2.6699 |
3.8524 |
2.3609 |
4.2484 |
4.9115 |
4.2497 |
2.4587 |
|
Maximum atom distance is 6.0778Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.868 |
|
C1 |
C6 |
C5 |
120.277 |
|
C1 |
C7 |
O8 |
124.794 |
|
C2 |
C1 |
C6 |
119.920 |
|
C2 |
C1 |
C7 |
120.625 |
|
C2 |
C3 |
C4 |
119.974 |
|
C3 |
C4 |
C5 |
120.396 |
|
C4 |
C5 |
C6 |
119.565 |
|
C6 |
C1 |
C7 |
119.455 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
119.101 |
|
C1 |
C6 |
H14 |
119.770 |
|
C1 |
C7 |
H9 |
114.730 |
|
C2 |
C3 |
H11 |
120.070 |
|
C3 |
C2 |
H10 |
121.031 |
|
C3 |
C4 |
H12 |
119.772 |
|
C4 |
C3 |
H11 |
119.956 |
|
C4 |
C5 |
H13 |
120.248 |
|
C5 |
C4 |
H12 |
119.832 |
|
C5 |
C6 |
H14 |
119.953 |
|
C6 |
C5 |
H13 |
120.187 |
|
O8 |
C7 |
H9 |
120.475 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.