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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5749 |
0.0000 |
|
0.5296 |
0.2238 |
0.0000 |
| C2 |
-1.0363 |
-0.3697 |
0.0000 |
|
0.0629 |
-1.0985 |
0.0000 |
| C3 |
-0.7341 |
-1.7273 |
0.0000 |
|
-1.3052 |
-1.3486 |
0.0000 |
| C4 |
0.6012 |
-2.1470 |
0.0000 |
|
-2.2117 |
-0.2820 |
0.0000 |
| C5 |
1.6358 |
-1.2091 |
0.0000 |
|
-1.7506 |
1.0361 |
0.0000 |
| C6 |
1.3344 |
0.1522 |
0.0000 |
|
-0.3793 |
1.2884 |
0.0000 |
| C7 |
-0.3135 |
2.0207 |
0.0000 |
|
1.9833 |
0.4979 |
0.0000 |
| O8 |
-1.4423 |
2.4843 |
0.0000 |
|
2.8498 |
-0.3615 |
0.0000 |
| H9 |
0.5727 |
2.6894 |
0.0000 |
|
2.2543 |
1.5745 |
0.0000 |
| H10 |
-2.0616 |
-0.0153 |
0.0000 |
|
0.7885 |
-1.9049 |
0.0000 |
| H11 |
-1.5327 |
-2.4621 |
0.0000 |
|
-1.6712 |
-2.3702 |
0.0000 |
| H12 |
0.8339 |
-3.2073 |
0.0000 |
|
-3.2789 |
-0.4804 |
0.0000 |
| H13 |
2.6696 |
-1.5387 |
0.0000 |
|
-2.4566 |
1.8600 |
0.0000 |
| H14 |
2.1317 |
0.8911 |
0.0000 |
|
-0.0090 |
2.3105 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4022 |
2.4164 |
2.7876 |
2.4205 |
1.3997 |
1.4793 |
2.3929 |
2.1906 |
2.1444 |
3.4018 |
3.8730 |
3.4051 |
2.1550 |
| C2 |
1.4022 |
|
1.3908 |
2.4167 |
2.8009 |
2.4275 |
2.4973 |
2.8827 |
3.4564 |
1.0847 |
2.1505 |
3.3985 |
3.8860 |
3.4097 |
| C3 |
2.4164 |
1.3908 |
|
1.3998 |
2.4259 |
2.7948 |
3.7715 |
4.2707 |
4.6059 |
2.1663 |
1.0852 |
2.1562 |
3.4090 |
3.8819 |
| C4 |
2.7876 |
2.4167 |
1.3998 |
|
1.3964 |
2.4133 |
4.2669 |
5.0621 |
4.8365 |
3.4110 |
2.1570 |
1.0855 |
2.1560 |
3.4018 |
| C5 |
2.4205 |
2.8009 |
2.4259 |
1.3964 |
|
1.3943 |
3.7725 |
4.8080 |
4.0409 |
3.8854 |
3.4072 |
2.1530 |
1.0850 |
2.1580 |
| C6 |
1.3997 |
2.4275 |
2.7948 |
2.4133 |
1.3943 |
| 2.4913 |
3.6261 |
2.6490 |
3.4000 |
3.8800 |
3.3965 |
2.1546 |
1.0871 |
| C7 |
1.4793 |
2.4973 |
3.7715 |
4.2669 |
3.7725 |
2.4913 |
|
1.2204 |
1.1102 |
2.6834 |
4.6456 |
5.3524 |
4.6442 |
2.6935 |
| O8 |
2.3929 |
2.8827 |
4.2707 |
5.0621 |
4.8080 |
3.6261 |
1.2204 |
| 2.0255 |
2.5751 |
4.9472 |
6.1299 |
5.7526 |
3.9131 |
| H9 |
2.1906 |
3.4564 |
4.6059 |
4.8365 |
4.0409 |
2.6490 |
1.1102 |
2.0255 |
| 3.7755 |
5.5651 |
5.9024 |
4.7195 |
2.3800 |
| H10 |
2.1444 |
1.0847 |
2.1663 |
3.4110 |
3.8854 |
3.4000 |
2.6834 |
2.5751 |
3.7755 |
| 2.5033 |
4.3096 |
4.9704 |
4.2901 |
| H11 |
3.4018 |
2.1505 |
1.0852 |
2.1570 |
3.4072 |
3.8800 |
4.6456 |
4.9472 |
5.5651 |
2.5033 |
| 2.4811 |
4.3025 |
4.9671 |
| H12 |
3.8730 |
3.3985 |
2.1562 |
1.0855 |
2.1530 |
3.3965 |
5.3524 |
6.1299 |
5.9024 |
4.3096 |
2.4811 |
| 2.4807 |
4.2990 |
| H13 |
3.4051 |
3.8860 |
3.4090 |
2.1560 |
1.0850 |
2.1546 |
4.6442 |
5.7526 |
4.7195 |
4.9704 |
4.3025 |
2.4807 |
| 2.4887 |
| H14 |
2.1550 |
3.4097 |
3.8819 |
3.4018 |
2.1580 |
1.0871 |
2.6935 |
3.9131 |
2.3800 |
4.2901 |
4.9671 |
4.2990 |
2.4887 |
|
Maximum atom distance is 6.1299Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.799 |
|
C1 |
C6 |
C5 |
120.065 |
|
C1 |
C7 |
O8 |
124.561 |
|
C2 |
C1 |
C6 |
120.073 |
|
C2 |
C1 |
C7 |
120.115 |
|
C2 |
C3 |
C4 |
119.999 |
|
C3 |
C4 |
C5 |
120.358 |
|
C4 |
C5 |
C6 |
119.706 |
|
C6 |
C1 |
C7 |
119.812 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.581 |
|
C1 |
C6 |
H14 |
119.600 |
|
C1 |
C7 |
H9 |
114.803 |
|
C2 |
C3 |
H11 |
120.072 |
|
C3 |
C2 |
H10 |
121.620 |
|
C3 |
C4 |
H12 |
119.826 |
|
C4 |
C3 |
H11 |
119.928 |
|
C4 |
C5 |
H13 |
120.124 |
|
C5 |
C4 |
H12 |
119.816 |
|
C5 |
C6 |
H14 |
120.335 |
|
C6 |
C5 |
H13 |
120.170 |
|
O8 |
C7 |
H9 |
120.636 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.