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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 C6H5OH (phenol)
1A' CS
1910171554
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H INChIKey=ISWSIDIOOBJBQZ-UHFFFAOYSA-N
TPSSh/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.9398 |
0.0000 |
|
0.9398 |
-0.0042 |
0.0000 |
| C2 |
-1.2020 |
0.2318 |
0.0000 |
|
0.2264 |
-1.2030 |
0.0000 |
| C3 |
-1.1856 |
-1.1609 |
0.0000 |
|
-1.1661 |
-1.1804 |
0.0000 |
| C4 |
0.0203 |
-1.8534 |
0.0000 |
|
-1.8533 |
0.0285 |
0.0000 |
| C5 |
1.2169 |
-1.1369 |
0.0000 |
|
-1.1315 |
1.2219 |
0.0000 |
| C6 |
1.2149 |
0.2518 |
0.0000 |
|
0.2572 |
1.2138 |
0.0000 |
| O7 |
0.0498 |
2.3036 |
0.0000 |
|
2.3038 |
0.0396 |
0.0000 |
| H8 |
-0.8465 |
2.6562 |
0.0000 |
|
2.6524 |
-0.8582 |
0.0000 |
| H9 |
-2.1467 |
0.7671 |
0.0000 |
|
0.7576 |
-2.1500 |
0.0000 |
| H10 |
-2.1248 |
-1.7020 |
0.0000 |
|
-1.7114 |
-2.1173 |
0.0000 |
| H11 |
0.0304 |
-2.9361 |
0.0000 |
|
-2.9359 |
0.0434 |
0.0000 |
| H12 |
2.1635 |
-1.6651 |
0.0000 |
|
-1.6555 |
2.1708 |
0.0000 |
| H13 |
2.1381 |
0.8176 |
0.0000 |
|
0.8270 |
2.1345 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.3951 |
2.4122 |
2.7933 |
2.4070 |
1.3962 |
1.3647 |
1.9137 |
2.1536 |
3.3903 |
3.8761 |
3.3862 |
2.1416 |
| C2 |
1.3951 |
|
1.3927 |
2.4170 |
2.7793 |
2.4170 |
2.4207 |
2.4503 |
1.0858 |
2.1426 |
3.3991 |
3.8632 |
3.3911 |
| C3 |
2.4122 |
1.3927 |
|
1.3906 |
2.4026 |
2.7853 |
3.6781 |
3.8320 |
2.1542 |
1.0840 |
2.1518 |
3.3868 |
3.8680 |
| C4 |
2.7933 |
2.4170 |
1.3906 |
|
1.3947 |
2.4205 |
4.1571 |
4.5921 |
3.4004 |
2.1505 |
1.0828 |
2.1514 |
3.4087 |
| C5 |
2.4070 |
2.7793 |
2.4026 |
1.3947 |
|
1.3887 |
3.6331 |
4.3180 |
3.8651 |
3.3892 |
2.1552 |
1.0840 |
2.1607 |
| C6 |
1.3962 |
2.4170 |
2.7853 |
2.4205 |
1.3887 |
| 2.3595 |
3.1671 |
3.4008 |
3.8692 |
3.4008 |
2.1387 |
1.0828 |
| O7 |
1.3647 |
2.4207 |
3.6781 |
4.1571 |
3.6331 |
2.3595 |
|
0.9632 |
2.6806 |
4.5578 |
5.2397 |
4.4965 |
2.5631 |
| H8 |
1.9137 |
2.4503 |
3.8320 |
4.5921 |
4.3180 |
3.1671 |
0.9632 |
| 2.2932 |
4.5417 |
5.6606 |
5.2662 |
3.5055 |
| H9 |
2.1536 |
1.0858 |
2.1542 |
3.4004 |
3.8651 |
3.4008 |
2.6806 |
2.2932 |
| 2.4692 |
4.2957 |
4.9491 |
4.2851 |
| H10 |
3.3903 |
2.1426 |
1.0840 |
2.1505 |
3.3892 |
3.8692 |
4.5578 |
4.5417 |
2.4692 |
| 2.4836 |
4.2885 |
4.9519 |
| H11 |
3.8761 |
3.3991 |
2.1518 |
1.0828 |
2.1552 |
3.4008 |
5.2397 |
5.6606 |
4.2957 |
2.4836 |
| 2.4831 |
4.3049 |
| H12 |
3.3862 |
3.8632 |
3.3868 |
2.1514 |
1.0840 |
2.1387 |
4.4965 |
5.2662 |
4.9491 |
4.2885 |
2.4831 |
| 2.4828 |
| H13 |
2.1416 |
3.3911 |
3.8680 |
3.4087 |
2.1607 |
1.0828 |
2.5631 |
3.5055 |
4.2851 |
4.9519 |
4.3049 |
2.4828 |
|
Maximum atom distance is 5.6606Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.826 |
|
C1 |
C6 |
C5 |
119.608 |
|
C2 |
C1 |
C6 |
119.973 |
|
C2 |
C1 |
O7 |
122.594 |
|
C2 |
C3 |
C4 |
120.544 |
|
C3 |
C4 |
C5 |
119.223 |
|
C4 |
C5 |
C6 |
120.827 |
|
C6 |
C1 |
O7 |
117.433 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
119.957 |
|
C1 |
C6 |
H13 |
118.974 |
|
C1 |
O7 |
H8 |
109.378 |
|
C2 |
C3 |
H10 |
119.271 |
|
C3 |
C2 |
H9 |
120.217 |
|
C3 |
C4 |
H11 |
120.401 |
|
C4 |
C3 |
H10 |
120.185 |
|
C4 |
C5 |
H12 |
119.931 |
|
C5 |
C4 |
H11 |
120.376 |
|
C5 |
C6 |
H13 |
121.418 |
|
C6 |
C5 |
H12 |
119.242 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.