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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
CCSD/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5758 |
0.0000 |
|
0.5310 |
-0.2226 |
0.0000 |
| C2 |
-1.0522 |
-0.3651 |
0.0000 |
|
-0.7436 |
-0.8292 |
0.0000 |
| C3 |
-0.7572 |
-1.7358 |
0.0000 |
|
-1.8936 |
-0.0272 |
0.0000 |
| C4 |
0.5854 |
-2.1701 |
0.0000 |
|
-1.7749 |
1.3790 |
0.0000 |
| C5 |
1.6342 |
-1.2338 |
0.0000 |
|
-0.5059 |
1.9841 |
0.0000 |
| C6 |
1.3387 |
0.1418 |
0.0000 |
|
0.6484 |
1.1797 |
0.0000 |
| C7 |
-0.2936 |
2.0417 |
0.0000 |
|
1.7694 |
-1.0602 |
0.0000 |
| O8 |
-1.4149 |
2.5226 |
0.0000 |
|
1.7793 |
-2.2803 |
0.0000 |
| H9 |
0.6068 |
2.7022 |
0.0000 |
|
2.7266 |
-0.4852 |
0.0000 |
| H10 |
-2.0849 |
-0.0055 |
0.0000 |
|
-0.8112 |
-1.9207 |
0.0000 |
| H11 |
-1.5677 |
-2.4708 |
0.0000 |
|
-2.8848 |
-0.4905 |
0.0000 |
| H12 |
0.8112 |
-3.2410 |
0.0000 |
|
-2.6753 |
2.0012 |
0.0000 |
| H13 |
2.6741 |
-1.5732 |
0.0000 |
|
-0.4169 |
3.0744 |
0.0000 |
| H14 |
2.1483 |
0.8801 |
0.0000 |
|
1.6423 |
1.6409 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4115 |
2.4325 |
2.8075 |
2.4382 |
1.4072 |
1.4951 |
2.4067 |
2.2113 |
2.1645 |
3.4263 |
3.9020 |
3.4306 |
2.1697 |
| C2 |
1.4115 |
|
1.4021 |
2.4371 |
2.8233 |
2.4440 |
2.5236 |
2.9105 |
3.4872 |
1.0936 |
2.1679 |
3.4268 |
3.9172 |
3.4342 |
| C3 |
2.4325 |
1.4021 |
|
1.4111 |
2.4436 |
2.8139 |
3.8059 |
4.3090 |
4.6429 |
2.1810 |
1.0941 |
2.1738 |
3.4352 |
3.9097 |
| C4 |
2.8075 |
2.4371 |
1.4111 |
|
1.4059 |
2.4315 |
4.3025 |
5.1012 |
4.8723 |
3.4375 |
2.1741 |
1.0945 |
2.1723 |
3.4273 |
| C5 |
2.4382 |
2.8233 |
2.4436 |
1.4059 |
|
1.4069 |
3.8007 |
4.8381 |
4.0678 |
3.9167 |
3.4326 |
2.1694 |
1.0939 |
2.1755 |
| C6 |
1.4072 |
2.4440 |
2.8139 |
2.4315 |
1.4069 |
| 2.5048 |
3.6401 |
2.6629 |
3.4268 |
3.9081 |
3.4237 |
2.1736 |
1.0957 |
| C7 |
1.4951 |
2.5236 |
3.8059 |
4.3025 |
3.8007 |
2.5048 |
|
1.2201 |
1.1166 |
2.7203 |
4.6890 |
5.3970 |
4.6771 |
2.7041 |
| O8 |
2.4067 |
2.9105 |
4.3090 |
5.1012 |
4.8381 |
3.6401 |
1.2201 |
| 2.0297 |
2.6154 |
4.9958 |
6.1786 |
5.7876 |
3.9236 |
| H9 |
2.2113 |
3.4872 |
4.6429 |
4.8723 |
4.0678 |
2.6629 |
1.1166 |
2.0297 |
| 3.8180 |
5.6115 |
5.9467 |
4.7490 |
2.3866 |
| H10 |
2.1645 |
1.0936 |
2.1810 |
3.4375 |
3.9167 |
3.4268 |
2.7203 |
2.6154 |
3.8180 |
| 2.5190 |
4.3423 |
5.0106 |
4.3249 |
| H11 |
3.4263 |
2.1679 |
1.0941 |
2.1741 |
3.4326 |
3.9081 |
4.6890 |
4.9958 |
5.6115 |
2.5190 |
| 2.5005 |
4.3358 |
5.0038 |
| H12 |
3.9020 |
3.4268 |
2.1738 |
1.0945 |
2.1694 |
3.4237 |
5.3970 |
6.1786 |
5.9467 |
4.3423 |
2.5005 |
| 2.5004 |
4.3326 |
| H13 |
3.4306 |
3.9172 |
3.4352 |
2.1723 |
1.0939 |
2.1736 |
4.6771 |
5.7876 |
4.7490 |
5.0106 |
4.3358 |
2.5004 |
| 2.5091 |
| H14 |
2.1697 |
3.4342 |
3.9097 |
3.4273 |
2.1755 |
1.0957 |
2.7041 |
3.9236 |
2.3866 |
4.3249 |
5.0038 |
4.3326 |
2.5091 |
|
Maximum atom distance is 6.1786Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.661 |
|
C1 |
C6 |
C5 |
120.087 |
|
C1 |
C7 |
O8 |
124.535 |
|
C2 |
C1 |
C6 |
120.234 |
|
C2 |
C1 |
C7 |
120.481 |
|
C2 |
C3 |
C4 |
120.064 |
|
C3 |
C4 |
C5 |
120.322 |
|
C4 |
C5 |
C6 |
119.632 |
|
C6 |
C1 |
C7 |
119.286 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.997 |
|
C1 |
C6 |
H14 |
119.675 |
|
C1 |
C7 |
H9 |
114.936 |
|
C2 |
C3 |
H11 |
120.060 |
|
C3 |
C2 |
H10 |
121.342 |
|
C3 |
C4 |
H12 |
119.826 |
|
C4 |
C3 |
H11 |
119.876 |
|
C4 |
C5 |
H13 |
120.164 |
|
C5 |
C4 |
H12 |
119.852 |
|
C5 |
C6 |
H14 |
120.237 |
|
C6 |
C5 |
H13 |
120.204 |
|
O8 |
C7 |
H9 |
120.529 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.