|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5733 |
0.0000 |
|
0.5309 |
0.2163 |
0.0000 |
| C2 |
-1.0448 |
-0.3639 |
0.0000 |
|
0.0572 |
-1.1049 |
0.0000 |
| C3 |
-0.7517 |
-1.7249 |
0.0000 |
|
-1.3138 |
-1.3469 |
0.0000 |
| C4 |
0.5815 |
-2.1560 |
0.0000 |
|
-2.2160 |
-0.2749 |
0.0000 |
| C5 |
1.6240 |
-1.2255 |
0.0000 |
|
-1.7477 |
1.0416 |
0.0000 |
| C6 |
1.3323 |
0.1394 |
0.0000 |
|
-0.3736 |
1.2864 |
0.0000 |
| C7 |
-0.2895 |
2.0244 |
0.0000 |
|
1.9840 |
0.4957 |
0.0000 |
| O8 |
-1.4109 |
2.5109 |
0.0000 |
|
2.8577 |
-0.3593 |
0.0000 |
| H9 |
0.6045 |
2.6784 |
0.0000 |
|
2.2523 |
1.5704 |
0.0000 |
| H10 |
-2.0672 |
-0.0057 |
0.0000 |
|
0.7747 |
-1.9165 |
0.0000 |
| H11 |
-1.5545 |
-2.4526 |
0.0000 |
|
-1.6848 |
-2.3650 |
0.0000 |
| H12 |
0.8054 |
-3.2164 |
0.0000 |
|
-3.2825 |
-0.4677 |
0.0000 |
| H13 |
2.6537 |
-1.5623 |
0.0000 |
|
-2.4481 |
1.8681 |
0.0000 |
| H14 |
2.1343 |
0.8708 |
0.0000 |
|
0.0011 |
2.3051 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.4036 |
2.4180 |
2.7905 |
2.4234 |
1.4012 |
1.4797 |
2.3969 |
2.1902 |
2.1467 |
3.4018 |
3.8743 |
3.4063 |
2.1549 |
| C2 |
1.4036 |
|
1.3922 |
2.4200 |
2.8045 |
2.4298 |
2.5049 |
2.8981 |
3.4606 |
1.0833 |
2.1499 |
3.3999 |
3.8878 |
3.4104 |
| C3 |
2.4180 |
1.3922 |
|
1.4011 |
2.4277 |
2.7962 |
3.7777 |
4.2869 |
4.6075 |
2.1648 |
1.0835 |
2.1561 |
3.4093 |
3.8816 |
| C4 |
2.7905 |
2.4200 |
1.4011 |
|
1.3974 |
2.4150 |
4.2702 |
5.0744 |
4.8344 |
3.4116 |
2.1565 |
1.0838 |
2.1555 |
3.4018 |
| C5 |
2.4234 |
2.8045 |
2.4277 |
1.3974 |
|
1.3957 |
3.7714 |
4.8137 |
4.0348 |
3.8875 |
3.4072 |
2.1526 |
1.0833 |
2.1575 |
| C6 |
1.4012 |
2.4298 |
2.7962 |
2.4150 |
1.3957 |
| 2.4867 |
3.6262 |
2.6412 |
3.4025 |
3.8797 |
3.3969 |
2.1545 |
1.0854 |
| C7 |
1.4797 |
2.5049 |
3.7777 |
4.2702 |
3.7714 |
2.4867 |
|
1.2224 |
1.1077 |
2.6984 |
4.6523 |
5.3539 |
4.6397 |
2.6843 |
| O8 |
2.3969 |
2.8981 |
4.2869 |
5.0744 |
4.8137 |
3.6262 |
1.2224 |
| 2.0224 |
2.6008 |
4.9656 |
6.1412 |
5.7543 |
3.9062 |
| H9 |
2.1902 |
3.4606 |
4.6075 |
4.8344 |
4.0348 |
2.6412 |
1.1077 |
2.0224 |
| 3.7871 |
5.5667 |
5.8982 |
4.7099 |
2.3681 |
| H10 |
2.1467 |
1.0833 |
2.1648 |
3.4116 |
3.8875 |
3.4025 |
2.6984 |
2.6008 |
3.7871 |
| 2.5000 |
4.3081 |
4.9709 |
4.2919 |
| H11 |
3.4018 |
2.1499 |
1.0835 |
2.1565 |
3.4072 |
3.8797 |
4.6523 |
4.9656 |
5.5667 |
2.5000 |
| 2.4804 |
4.3014 |
4.9651 |
| H12 |
3.8743 |
3.3999 |
2.1561 |
1.0838 |
2.1526 |
3.3969 |
5.3539 |
6.1412 |
5.8982 |
4.3081 |
2.4804 |
| 2.4803 |
4.2977 |
| H13 |
3.4063 |
3.8878 |
3.4093 |
2.1555 |
1.0833 |
2.1545 |
4.6397 |
5.7543 |
4.7099 |
4.9709 |
4.3014 |
2.4803 |
| 2.4879 |
| H14 |
2.1549 |
3.4104 |
3.8816 |
3.4018 |
2.1575 |
1.0854 |
2.6843 |
3.9062 |
2.3681 |
4.2919 |
4.9651 |
4.2977 |
2.4879 |
|
Maximum atom distance is 6.1412Å
between atoms O8 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.738 |
|
C1 |
C6 |
C5 |
120.105 |
|
C1 |
C7 |
O8 |
124.734 |
|
C2 |
C1 |
C6 |
120.069 |
|
C2 |
C1 |
C7 |
120.611 |
|
C2 |
C3 |
C4 |
120.070 |
|
C3 |
C4 |
C5 |
120.335 |
|
C4 |
C5 |
C6 |
119.683 |
|
C6 |
C1 |
C7 |
119.320 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.797 |
|
C1 |
C6 |
H14 |
119.598 |
|
C1 |
C7 |
H9 |
114.905 |
|
C2 |
C3 |
H11 |
120.032 |
|
C3 |
C2 |
H10 |
121.465 |
|
C3 |
C4 |
H12 |
119.837 |
|
C4 |
C3 |
H11 |
119.898 |
|
C4 |
C5 |
H13 |
120.136 |
|
C5 |
C4 |
H12 |
119.828 |
|
C5 |
C6 |
H14 |
120.297 |
|
C6 |
C5 |
H13 |
120.180 |
|
O8 |
C7 |
H9 |
120.361 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.