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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 C6H5COOH (benzoic acid)
1A' CS
1910171554
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) INChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2208 |
0.0000 |
|
0.2190 |
0.0282 |
0.0000 |
| C2 |
1.2932 |
-0.3390 |
0.0000 |
|
-0.5016 |
1.2392 |
0.0000 |
| C3 |
1.4473 |
-1.7327 |
0.0000 |
|
-1.9035 |
1.2139 |
0.0000 |
| C4 |
0.3116 |
-2.5633 |
0.0000 |
|
-2.5821 |
-0.0186 |
0.0000 |
| C5 |
-0.9782 |
-2.0041 |
0.0000 |
|
-1.8626 |
-1.2264 |
0.0000 |
| C6 |
-1.1382 |
-0.6095 |
0.0000 |
|
-0.4589 |
-1.2068 |
0.0000 |
| C7 |
-0.1184 |
1.7174 |
0.0000 |
|
1.7184 |
0.1021 |
0.0000 |
| O8 |
0.8115 |
2.4793 |
0.0000 |
|
2.3552 |
1.1218 |
0.0000 |
| O9 |
-1.3859 |
2.1534 |
0.0000 |
|
2.3129 |
-1.0992 |
0.0000 |
| H10 |
2.1498 |
0.3144 |
0.0000 |
|
0.0370 |
2.1724 |
0.0000 |
| H11 |
2.4360 |
-2.1660 |
0.0000 |
|
-2.4597 |
2.1390 |
0.0000 |
| H12 |
0.4313 |
-3.6369 |
0.0000 |
|
-3.6622 |
-0.0372 |
0.0000 |
| H13 |
-1.8468 |
-2.6451 |
0.0000 |
|
-2.3873 |
-2.1698 |
0.0000 |
| H14 |
-2.1231 |
-0.1740 |
0.0000 |
|
0.0988 |
-2.1279 |
0.0000 |
| H15 |
-1.3552 |
3.1079 |
0.0000 |
|
3.2557 |
-0.9467 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
O9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4092 |
2.4312 |
2.8015 |
2.4305 |
1.4089 |
1.5013 |
2.3999 |
2.3782 |
2.1519 |
3.4104 |
3.8817 |
3.4094 |
2.1595 |
3.1894 |
| C2 |
1.4092 |
|
1.4021 |
2.4313 |
2.8164 |
2.4464 |
2.4943 |
2.8592 |
3.6592 |
1.0774 |
2.1550 |
3.4087 |
3.8959 |
3.4203 |
4.3469 |
| C3 |
2.4312 |
1.4021 |
|
1.4071 |
2.4407 |
2.8190 |
3.7887 |
4.2597 |
4.8092 |
2.1643 |
1.0794 |
2.1583 |
3.4182 |
3.8958 |
5.5933 |
| C4 |
2.8015 |
2.4313 |
1.4071 |
|
1.4059 |
2.4330 |
4.3022 |
5.0673 |
5.0129 |
3.4147 |
2.1612 |
1.0802 |
2.1600 |
3.4113 |
5.9111 |
| C5 |
2.4305 |
2.8164 |
2.4407 |
1.4059 |
|
1.4038 |
3.8195 |
4.8274 |
4.1775 |
3.8936 |
3.4180 |
2.1570 |
1.0795 |
2.1587 |
5.1259 |
| C6 |
1.4089 |
2.4464 |
2.8190 |
2.4330 |
1.4038 |
| 2.5405 |
3.6526 |
2.7740 |
3.4154 |
3.8984 |
3.4101 |
2.1554 |
1.0768 |
3.7237 |
| C7 |
1.5013 |
2.4943 |
3.7887 |
4.3022 |
3.8195 |
2.5405 |
|
1.2022 |
1.3404 |
2.6671 |
4.6482 |
5.3824 |
4.6924 |
2.7561 |
1.8610 |
| O8 |
2.3999 |
2.8592 |
4.2597 |
5.0673 |
4.8274 |
3.6526 |
1.2022 |
| 2.2214 |
2.5452 |
4.9212 |
6.1280 |
5.7729 |
3.9563 |
2.2560 |
| O9 |
2.3782 |
3.6592 |
4.8092 |
5.0129 |
4.1775 |
2.7740 |
1.3404 |
2.2214 |
| 3.9854 |
5.7675 |
6.0688 |
4.8207 |
2.4415 |
0.9550 |
| H10 |
2.1519 |
1.0774 |
2.1643 |
3.4147 |
3.8936 |
3.4154 |
2.6671 |
2.5452 |
3.9854 |
| 2.4969 |
4.3089 |
4.9731 |
4.3008 |
4.4821 |
| H11 |
3.4104 |
2.1550 |
1.0794 |
2.1612 |
3.4180 |
3.8984 |
4.6482 |
4.9212 |
5.7675 |
2.4969 |
| 2.4864 |
4.3095 |
4.9753 |
6.4952 |
| H12 |
3.8817 |
3.4087 |
2.1583 |
1.0802 |
2.1570 |
3.4101 |
5.3824 |
6.1280 |
6.0688 |
4.3089 |
2.4864 |
| 2.4846 |
4.3031 |
6.9774 |
| H13 |
3.4094 |
3.8959 |
3.4182 |
2.1600 |
1.0795 |
2.1554 |
4.6924 |
5.7729 |
4.8207 |
4.9731 |
4.3095 |
2.4846 |
| 2.4865 |
5.7740 |
| H14 |
2.1595 |
3.4203 |
3.8958 |
3.4113 |
2.1587 |
1.0768 |
2.7561 |
3.9563 |
2.4415 |
4.3008 |
4.9753 |
4.3031 |
2.4865 |
| 3.3706 |
| H15 |
3.1894 |
4.3469 |
5.5933 |
5.9111 |
5.1259 |
3.7237 |
1.8610 |
2.2560 |
0.9550 |
4.4821 |
6.4952 |
6.9774 |
5.7740 |
3.3706 |
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Maximum atom distance is 6.9774Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.717 |
|
C1 |
C6 |
C5 |
119.563 |
|
C1 |
C7 |
O8 |
124.806 |
|
C1 |
C7 |
O9 |
113.511 |
|
C2 |
C1 |
C6 |
120.486 |
|
C2 |
C1 |
C7 |
117.931 |
|
C2 |
C3 |
C4 |
119.872 |
|
C3 |
C4 |
C5 |
120.380 |
|
C4 |
C5 |
C6 |
119.983 |
|
C6 |
C1 |
C7 |
121.583 |
|
O8 |
C7 |
O9 |
121.683 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
119.257 |
|
C1 |
C6 |
H14 |
120.041 |
|
C2 |
C3 |
H11 |
119.981 |
|
C3 |
C2 |
H10 |
121.026 |
|
C3 |
C4 |
H12 |
119.822 |
|
C4 |
C3 |
H11 |
120.148 |
|
C4 |
C5 |
H13 |
120.133 |
|
C5 |
C4 |
H12 |
119.798 |
|
C5 |
C6 |
H14 |
120.395 |
|
C6 |
C5 |
H13 |
119.884 |
|
C7 |
O9 |
H15 |
107.146 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.