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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/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5679 |
0.0000 |
|
0.5260 |
0.2143 |
0.0000 |
| C2 |
-1.0326 |
-0.3646 |
0.0000 |
|
0.0519 |
-1.0938 |
0.0000 |
| C3 |
-0.7418 |
-1.7135 |
0.0000 |
|
-1.3071 |
-1.3335 |
0.0000 |
| C4 |
0.5813 |
-2.1376 |
0.0000 |
|
-2.1990 |
-0.2681 |
0.0000 |
| C5 |
1.6122 |
-1.2146 |
0.0000 |
|
-1.7331 |
1.0348 |
0.0000 |
| C6 |
1.3185 |
0.1393 |
0.0000 |
|
-0.3684 |
1.2736 |
0.0000 |
| C7 |
-0.3034 |
2.0209 |
0.0000 |
|
1.9861 |
0.4815 |
0.0000 |
| O8 |
-1.3938 |
2.4828 |
0.0000 |
|
2.8252 |
-0.3542 |
0.0000 |
| H9 |
0.5749 |
2.6768 |
0.0000 |
|
2.2621 |
1.5423 |
0.0000 |
| H10 |
-2.0485 |
-0.0169 |
0.0000 |
|
0.7572 |
-1.9035 |
0.0000 |
| H11 |
-1.5377 |
-2.4360 |
0.0000 |
|
-1.6759 |
-2.3431 |
0.0000 |
| H12 |
0.8053 |
-3.1894 |
0.0000 |
|
-3.2575 |
-0.4575 |
0.0000 |
| H13 |
2.6347 |
-1.5456 |
0.0000 |
|
-2.4253 |
1.8569 |
0.0000 |
| H14 |
2.1172 |
0.8612 |
0.0000 |
|
-0.0012 |
2.2856 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3913 |
2.3990 |
2.7673 |
2.4034 |
1.3864 |
1.4844 |
2.3685 |
2.1859 |
2.1303 |
3.3746 |
3.8426 |
3.3776 |
2.1374 |
| C2 |
1.3913 |
|
1.3799 |
2.3975 |
2.7780 |
2.4045 |
2.4945 |
2.8702 |
3.4401 |
1.0737 |
2.1321 |
3.3700 |
3.8527 |
3.3798 |
| C3 |
2.3990 |
1.3799 |
|
1.3894 |
2.4063 |
2.7709 |
3.7601 |
4.2467 |
4.5836 |
2.1415 |
1.0749 |
2.1381 |
3.3807 |
3.8475 |
| C4 |
2.7673 |
2.3975 |
1.3894 |
|
1.3837 |
2.3933 |
4.2516 |
5.0249 |
4.8144 |
3.3783 |
2.1399 |
1.0754 |
2.1371 |
3.3692 |
| C5 |
2.4034 |
2.7780 |
2.4063 |
1.3837 |
|
1.3854 |
3.7601 |
4.7652 |
4.0273 |
3.8516 |
3.3784 |
2.1333 |
1.0748 |
2.1363 |
| C6 |
1.3864 |
2.4045 |
2.7709 |
2.3933 |
1.3854 |
| 2.4841 |
3.5845 |
2.6442 |
3.3706 |
3.8458 |
3.3681 |
2.1381 |
1.0765 |
| C7 |
1.4844 |
2.4945 |
3.7601 |
4.2516 |
3.7601 |
2.4841 |
|
1.1843 |
1.0962 |
2.6829 |
4.6247 |
5.3270 |
4.6208 |
2.6840 |
| O8 |
2.3685 |
2.8702 |
4.2467 |
5.0249 |
4.7652 |
3.5845 |
1.1843 |
| 1.9783 |
2.5840 |
4.9210 |
6.0836 |
5.6971 |
3.8674 |
| H9 |
2.1859 |
3.4401 |
4.5836 |
4.8144 |
4.0273 |
2.6442 |
1.0962 |
1.9783 |
| 3.7601 |
5.5321 |
5.8708 |
4.6980 |
2.3822 |
| H10 |
2.1303 |
1.0737 |
2.1415 |
3.3783 |
3.8516 |
3.3706 |
2.6829 |
2.5840 |
3.7601 |
| 2.4725 |
4.2671 |
4.9263 |
4.2572 |
| H11 |
3.3746 |
2.1321 |
1.0749 |
2.1399 |
3.3784 |
3.8458 |
4.6247 |
4.9210 |
5.5321 |
2.4725 |
| 2.4611 |
4.2664 |
4.9223 |
| H12 |
3.8426 |
3.3700 |
2.1381 |
1.0754 |
2.1333 |
3.3681 |
5.3270 |
6.0836 |
5.8708 |
4.2671 |
2.4611 |
| 2.4595 |
4.2577 |
| H13 |
3.3776 |
3.8527 |
3.3807 |
2.1371 |
1.0748 |
2.1381 |
4.6208 |
5.6971 |
4.6980 |
4.9263 |
4.2664 |
2.4595 |
| 2.4618 |
| H14 |
2.1374 |
3.3798 |
3.8475 |
3.3692 |
2.1363 |
1.0765 |
2.6840 |
3.8674 |
2.3822 |
4.2572 |
4.9223 |
4.2577 |
2.4618 |
|
Maximum atom distance is 6.0836Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.922 |
|
C1 |
C6 |
C5 |
120.244 |
|
C1 |
C7 |
O8 |
124.750 |
|
C2 |
C1 |
C6 |
119.909 |
|
C2 |
C1 |
C7 |
120.291 |
|
C2 |
C3 |
C4 |
119.934 |
|
C3 |
C4 |
C5 |
120.389 |
|
C4 |
C5 |
C6 |
119.603 |
|
C6 |
C1 |
C7 |
119.800 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
119.022 |
|
C1 |
C6 |
H14 |
119.886 |
|
C1 |
C7 |
H9 |
114.958 |
|
C2 |
C3 |
H11 |
120.070 |
|
C3 |
C2 |
H10 |
121.056 |
|
C3 |
C4 |
H12 |
119.791 |
|
C4 |
C3 |
H11 |
119.996 |
|
C4 |
C5 |
H13 |
120.225 |
|
C5 |
C4 |
H12 |
119.820 |
|
C5 |
C6 |
H14 |
119.870 |
|
C6 |
C5 |
H13 |
120.172 |
|
O8 |
C7 |
H9 |
120.292 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.