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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=FULLultrafine/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5703 |
0.0000 |
|
0.5285 |
0.2141 |
0.0000 |
C2 |
-1.0411 |
-0.3632 |
0.0000 |
|
0.0543 |
-1.1013 |
0.0000 |
C3 |
-0.7502 |
-1.7189 |
0.0000 |
|
-1.3114 |
-1.3407 |
0.0000 |
C4 |
0.5772 |
-2.1494 |
0.0000 |
|
-2.2089 |
-0.2720 |
0.0000 |
C5 |
1.6161 |
-1.2234 |
0.0000 |
|
-1.7407 |
1.0385 |
0.0000 |
C6 |
1.3266 |
0.1363 |
0.0000 |
|
-0.3717 |
1.2807 |
0.0000 |
C7 |
-0.2886 |
2.0203 |
0.0000 |
|
1.9808 |
0.4910 |
0.0000 |
O8 |
-1.4006 |
2.5065 |
0.0000 |
|
2.8490 |
-0.3570 |
0.0000 |
H9 |
0.6077 |
2.6698 |
0.0000 |
|
2.2463 |
1.5657 |
0.0000 |
H10 |
-2.0619 |
-0.0057 |
0.0000 |
|
0.7689 |
-1.9132 |
0.0000 |
H11 |
-1.5520 |
-2.4450 |
0.0000 |
|
-1.6833 |
-2.3564 |
0.0000 |
H12 |
0.7998 |
-3.2082 |
0.0000 |
|
-3.2737 |
-0.4633 |
0.0000 |
H13 |
2.6436 |
-1.5609 |
0.0000 |
|
-2.4393 |
1.8641 |
0.0000 |
H14 |
2.1278 |
0.8659 |
0.0000 |
|
0.0036 |
2.2972 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
C1 |
|
1.3983 |
2.4089 |
2.7802 |
2.4144 |
1.3958 |
1.4784 |
2.3897 |
2.1857 |
2.1409 |
3.3912 |
3.8622 |
3.3957 |
2.1482 |
C2 |
1.3983 |
|
1.3866 |
2.4103 |
2.7930 |
2.4198 |
2.4994 |
2.8921 |
3.4522 |
1.0816 |
2.1436 |
3.3887 |
3.8745 |
3.3989 |
C3 |
2.4089 |
1.3866 |
|
1.3955 |
2.4176 |
2.7848 |
3.7675 |
4.2752 |
4.5940 |
2.1577 |
1.0817 |
2.1495 |
3.3975 |
3.8683 |
C4 |
2.7802 |
2.4103 |
1.3955 |
|
1.3916 |
2.4054 |
4.2586 |
5.0586 |
4.8193 |
3.4001 |
2.1496 |
1.0819 |
2.1485 |
3.3906 |
C5 |
2.4144 |
2.7930 |
2.4176 |
1.3916 |
|
1.3902 |
3.7616 |
4.7972 |
4.0217 |
3.8744 |
3.3954 |
2.1461 |
1.0815 |
2.1510 |
C6 |
1.3958 |
2.4198 |
2.7848 |
2.4054 |
1.3902 |
| 2.4816 |
3.6133 |
2.6335 |
3.3915 |
3.8664 |
3.3858 |
2.1483 |
1.0836 |
C7 |
1.4784 |
2.4994 |
3.7675 |
4.2586 |
3.7616 |
2.4816 |
|
1.2137 |
1.1069 |
2.6924 |
4.6405 |
5.3405 |
4.6285 |
2.6780 |
O8 |
2.3897 |
2.8921 |
4.2752 |
5.0586 |
4.7972 |
3.6133 |
1.2137 |
| 2.0150 |
2.5978 |
4.9538 |
6.1237 |
5.7358 |
3.8912 |
H9 |
2.1857 |
3.4522 |
4.5940 |
4.8193 |
4.0217 |
2.6335 |
1.1069 |
2.0150 |
| 3.7796 |
5.5520 |
5.8812 |
4.6951 |
2.3590 |
H10 |
2.1409 |
1.0816 |
2.1577 |
3.4001 |
3.8744 |
3.3915 |
2.6924 |
2.5978 |
3.7796 |
| 2.4920 |
4.2948 |
4.9559 |
4.2794 |
H11 |
3.3912 |
2.1436 |
1.0817 |
2.1496 |
3.3954 |
3.8664 |
4.6405 |
4.9538 |
5.5520 |
2.4920 |
| 2.4725 |
4.2877 |
4.9500 |
H12 |
3.8622 |
3.3887 |
2.1495 |
1.0819 |
2.1461 |
3.3858 |
5.3405 |
6.1237 |
5.8812 |
4.2948 |
2.4725 |
| 2.4725 |
4.2850 |
H13 |
3.3957 |
3.8745 |
3.3975 |
2.1485 |
1.0815 |
2.1483 |
4.6285 |
5.7358 |
4.6951 |
4.9559 |
4.2877 |
2.4725 |
| 2.4810 |
H14 |
2.1482 |
3.3989 |
3.8683 |
3.3906 |
2.1510 |
1.0836 |
2.6780 |
3.8912 |
2.3590 |
4.2794 |
4.9500 |
4.2850 |
2.4810 |
|
Maximum atom distance is 6.1237Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
119.769 |
|
C1 |
C6 |
C5 |
120.131 |
C1 |
C7 |
O8 |
124.876 |
|
C2 |
C1 |
C6 |
120.009 |
C2 |
C1 |
C7 |
120.621 |
|
C2 |
C3 |
C4 |
120.078 |
C3 |
C4 |
C5 |
120.320 |
|
C4 |
C5 |
C6 |
119.693 |
C6 |
C1 |
C7 |
119.370 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
118.822 |
|
C1 |
C6 |
H14 |
119.568 |
C1 |
C7 |
H9 |
114.675 |
|
C2 |
C3 |
H11 |
120.054 |
C3 |
C2 |
H10 |
121.409 |
|
C3 |
C4 |
H12 |
119.837 |
C4 |
C3 |
H11 |
119.868 |
|
C4 |
C5 |
H13 |
120.104 |
C5 |
C4 |
H12 |
119.843 |
|
C5 |
C6 |
H14 |
120.300 |
C6 |
C5 |
H13 |
120.203 |
|
O8 |
C7 |
H9 |
120.449 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.