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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
B3LYPultrafine/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5706 |
0.0000 |
|
0.5295 |
-0.2125 |
0.0000 |
| C2 |
-1.0417 |
-0.3623 |
0.0000 |
|
-0.7242 |
-0.8319 |
0.0000 |
| C3 |
-0.7550 |
-1.7172 |
0.0000 |
|
-1.8748 |
-0.0612 |
0.0000 |
| C4 |
0.5709 |
-2.1502 |
0.0000 |
|
-1.7829 |
1.3306 |
0.0000 |
| C5 |
1.6109 |
-1.2274 |
0.0000 |
|
-0.5392 |
1.9522 |
0.0000 |
| C6 |
1.3242 |
0.1315 |
0.0000 |
|
0.6152 |
1.1800 |
0.0000 |
| C7 |
-0.2841 |
2.0212 |
0.0000 |
|
1.7700 |
-1.0164 |
0.0000 |
| O8 |
-1.3881 |
2.5122 |
0.0000 |
|
1.8145 |
-2.2238 |
0.0000 |
| H9 |
0.6187 |
2.6658 |
0.0000 |
|
2.7044 |
-0.4186 |
0.0000 |
| H10 |
-2.0617 |
-0.0026 |
0.0000 |
|
-0.7703 |
-1.9124 |
0.0000 |
| H11 |
-1.5588 |
-2.4413 |
0.0000 |
|
-2.8462 |
-0.5374 |
0.0000 |
| H12 |
0.7909 |
-3.2097 |
0.0000 |
|
-2.6843 |
1.9294 |
0.0000 |
| H13 |
2.6380 |
-1.5668 |
0.0000 |
|
-0.4716 |
3.0318 |
0.0000 |
| H14 |
2.1268 |
0.8595 |
0.0000 |
|
1.5897 |
1.6537 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3984 |
2.4091 |
2.7800 |
2.4141 |
1.3951 |
1.4782 |
2.3868 |
2.1847 |
2.1399 |
3.3913 |
3.8621 |
3.3952 |
2.1463 |
| C2 |
1.3984 |
|
1.3849 |
2.4077 |
2.7902 |
2.4169 |
2.5010 |
2.8953 |
3.4534 |
1.0815 |
2.1424 |
3.3862 |
3.8719 |
3.3959 |
| C3 |
2.4091 |
1.3849 |
|
1.3948 |
2.4161 |
2.7822 |
3.7679 |
4.2765 |
4.5932 |
2.1557 |
1.0819 |
2.1489 |
3.3964 |
3.8657 |
| C4 |
2.7800 |
2.4077 |
1.3948 |
|
1.3904 |
2.4028 |
4.2581 |
5.0572 |
4.8162 |
3.3974 |
2.1494 |
1.0822 |
2.1479 |
3.3880 |
| C5 |
2.4141 |
2.7902 |
2.4161 |
1.3904 |
|
1.3888 |
3.7610 |
4.7936 |
4.0177 |
3.8715 |
3.3942 |
2.1452 |
1.0817 |
2.1497 |
| C6 |
1.3951 |
2.4169 |
2.7822 |
2.4028 |
1.3888 |
| 2.4815 |
3.6089 |
2.6307 |
3.3885 |
3.8640 |
3.3835 |
2.1472 |
1.0836 |
| C7 |
1.4782 |
2.5010 |
3.7679 |
4.2581 |
3.7610 |
2.4815 |
|
1.2082 |
1.1093 |
2.6937 |
4.6410 |
5.3403 |
4.6274 |
2.6762 |
| O8 |
2.3868 |
2.8953 |
4.2765 |
5.0572 |
4.7936 |
3.6089 |
1.2082 |
| 2.0126 |
2.6035 |
4.9565 |
6.1228 |
5.7313 |
3.8840 |
| H9 |
2.1847 |
3.4534 |
4.5932 |
4.8162 |
4.0177 |
2.6307 |
1.1093 |
2.0126 |
| 3.7822 |
5.5519 |
5.8780 |
4.6896 |
2.3532 |
| H10 |
2.1399 |
1.0815 |
2.1557 |
3.3974 |
3.8715 |
3.3885 |
2.6937 |
2.6035 |
3.7822 |
| 2.4900 |
4.2922 |
4.9532 |
4.2763 |
| H11 |
3.3913 |
2.1424 |
1.0819 |
2.1494 |
3.3942 |
3.8640 |
4.6410 |
4.9565 |
5.5519 |
2.4900 |
| 2.4722 |
4.2869 |
4.9476 |
| H12 |
3.8621 |
3.3862 |
2.1489 |
1.0822 |
2.1452 |
3.3835 |
5.3403 |
6.1228 |
5.8780 |
4.2922 |
2.4722 |
| 2.4720 |
4.2828 |
| H13 |
3.3952 |
3.8719 |
3.3964 |
2.1479 |
1.0817 |
2.1472 |
4.6274 |
5.7313 |
4.6896 |
4.9532 |
4.2869 |
2.4720 |
| 2.4795 |
| H14 |
2.1463 |
3.3959 |
3.8657 |
3.3880 |
2.1497 |
1.0836 |
2.6762 |
3.8840 |
2.3532 |
4.2763 |
4.9476 |
4.2828 |
2.4795 |
|
Maximum atom distance is 6.1228Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.894 |
|
C1 |
C6 |
C5 |
120.260 |
|
C1 |
C7 |
O8 |
125.058 |
|
C2 |
C1 |
C6 |
119.812 |
|
C2 |
C1 |
C7 |
120.762 |
|
C2 |
C3 |
C4 |
120.036 |
|
C3 |
C4 |
C5 |
120.334 |
|
C4 |
C5 |
C6 |
119.664 |
|
C6 |
C1 |
C7 |
119.426 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.734 |
|
C1 |
C6 |
H14 |
119.448 |
|
C1 |
C7 |
H9 |
114.444 |
|
C2 |
C3 |
H11 |
120.068 |
|
C3 |
C2 |
H10 |
121.372 |
|
C3 |
C4 |
H12 |
119.821 |
|
C4 |
C3 |
H11 |
119.896 |
|
C4 |
C5 |
H13 |
120.136 |
|
C5 |
C4 |
H12 |
119.845 |
|
C5 |
C6 |
H14 |
120.292 |
|
C6 |
C5 |
H13 |
120.201 |
|
O8 |
C7 |
H9 |
120.498 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.