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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
HSEh1PBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2251 |
0.0000 |
|
0.2230 |
-0.0306 |
0.0000 |
| C2 |
1.2790 |
-0.3216 |
0.0000 |
|
-0.1448 |
1.3109 |
0.0000 |
| C3 |
1.4397 |
-1.6944 |
0.0000 |
|
-1.4831 |
1.6565 |
0.0000 |
| C4 |
0.3259 |
-2.5227 |
0.0000 |
|
-2.4550 |
0.6657 |
0.0000 |
| C5 |
-0.9501 |
-1.9786 |
0.0000 |
|
-2.0894 |
-0.6725 |
0.0000 |
| C6 |
-1.1172 |
-0.6052 |
0.0000 |
|
-0.7514 |
-1.0246 |
0.0000 |
| C7 |
-0.1253 |
1.6835 |
0.0000 |
|
1.6509 |
-0.3529 |
0.0000 |
| O8 |
0.8063 |
2.4584 |
0.0000 |
|
2.5452 |
0.4648 |
0.0000 |
| O9 |
-1.4133 |
2.0915 |
0.0000 |
|
1.8801 |
-1.6844 |
0.0000 |
| H10 |
2.1308 |
0.3456 |
0.0000 |
|
0.6319 |
2.0641 |
0.0000 |
| H11 |
2.4347 |
-2.1208 |
0.0000 |
|
-1.7703 |
2.7003 |
0.0000 |
| H12 |
0.4534 |
-3.5982 |
0.0000 |
|
-3.5033 |
0.9381 |
0.0000 |
| H13 |
-1.8171 |
-2.6270 |
0.0000 |
|
-2.8495 |
-1.4433 |
0.0000 |
| H14 |
-2.1058 |
-0.1679 |
0.0000 |
|
-0.4525 |
-2.0634 |
0.0000 |
| H15 |
-1.3511 |
3.0519 |
0.0000 |
|
2.8400 |
-1.7533 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
O9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3910 |
2.3994 |
2.7671 |
2.3998 |
1.3920 |
1.4638 |
2.3744 |
2.3411 |
2.1342 |
3.3810 |
3.8502 |
3.3818 |
2.1421 |
3.1331 |
| C2 |
1.3910 |
|
1.3822 |
2.3986 |
2.7776 |
2.4130 |
2.4480 |
2.8200 |
3.6155 |
1.0820 |
2.1384 |
3.3791 |
3.8602 |
3.3883 |
4.2776 |
| C3 |
2.3994 |
1.3822 |
|
1.3880 |
2.4066 |
2.7792 |
3.7229 |
4.2009 |
4.7405 |
2.1539 |
1.0826 |
2.1441 |
3.3877 |
3.8601 |
5.5060 |
| C4 |
2.7671 |
2.3986 |
1.3880 |
|
1.3872 |
2.3999 |
4.2303 |
5.0042 |
4.9311 |
3.3889 |
2.1468 |
1.0831 |
2.1456 |
3.3850 |
5.8214 |
| C5 |
2.3998 |
2.7776 |
2.4066 |
1.3872 |
|
1.3836 |
3.7539 |
4.7721 |
4.0964 |
3.8593 |
3.3878 |
2.1431 |
1.0826 |
2.1481 |
5.0465 |
| C6 |
1.3920 |
2.4130 |
2.7792 |
2.3999 |
1.3836 |
| 2.4944 |
3.6174 |
2.7129 |
3.3843 |
3.8618 |
3.3801 |
2.1395 |
1.0809 |
3.6646 |
| C7 |
1.4638 |
2.4480 |
3.7229 |
4.2303 |
3.7539 |
2.4944 |
|
1.2118 |
1.3510 |
2.6230 |
4.5855 |
5.3134 |
4.6306 |
2.7110 |
1.8371 |
| O8 |
2.3744 |
2.8200 |
4.2009 |
5.0042 |
4.7721 |
3.6174 |
1.2118 |
| 2.2497 |
2.4937 |
4.8602 |
6.0670 |
5.7222 |
3.9214 |
2.2375 |
| O9 |
2.3411 |
3.6155 |
4.7405 |
4.9311 |
4.0964 |
2.7129 |
1.3510 |
2.2497 |
| 3.9508 |
5.7053 |
5.9881 |
4.7357 |
2.3631 |
0.9624 |
| H10 |
2.1342 |
1.0820 |
2.1539 |
3.3889 |
3.8593 |
3.3843 |
2.6230 |
2.4937 |
3.9508 |
| 2.4850 |
4.2858 |
4.9419 |
4.2676 |
4.4100 |
| H11 |
3.3810 |
2.1384 |
1.0826 |
2.1468 |
3.3878 |
3.8618 |
4.5855 |
4.8602 |
5.7053 |
2.4850 |
| 2.4716 |
4.2819 |
4.9426 |
6.4101 |
| H12 |
3.8502 |
3.3791 |
2.1441 |
1.0831 |
2.1431 |
3.3801 |
5.3134 |
6.0670 |
5.9881 |
4.2858 |
2.4716 |
| 2.4695 |
4.2798 |
6.8906 |
| H13 |
3.3818 |
3.8602 |
3.3877 |
2.1456 |
1.0826 |
2.1395 |
4.6306 |
5.7222 |
4.7357 |
4.9419 |
4.2819 |
2.4695 |
| 2.4760 |
5.6979 |
| H14 |
2.1421 |
3.3883 |
3.8601 |
3.3850 |
2.1481 |
1.0809 |
2.7110 |
3.9214 |
2.3631 |
4.2676 |
4.9426 |
4.2798 |
2.4760 |
| 3.3070 |
| H15 |
3.1331 |
4.2776 |
5.5060 |
5.8214 |
5.0465 |
3.6646 |
1.8371 |
2.2375 |
0.9624 |
4.4100 |
6.4101 |
6.8906 |
5.6979 |
3.3070 |
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Maximum atom distance is 6.8906Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.818 |
|
C1 |
C6 |
C5 |
119.683 |
|
C1 |
C7 |
O8 |
124.841 |
|
C1 |
C7 |
O9 |
112.489 |
|
C2 |
C1 |
C6 |
120.237 |
|
C2 |
C1 |
C7 |
118.057 |
|
C2 |
C3 |
C4 |
119.964 |
|
C3 |
C4 |
C5 |
120.271 |
|
C4 |
C5 |
C6 |
120.028 |
|
C6 |
C1 |
C7 |
121.707 |
|
O8 |
C7 |
O9 |
122.670 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.785 |
|
C1 |
C6 |
H14 |
119.517 |
|
C2 |
C3 |
H11 |
119.869 |
|
C3 |
C2 |
H10 |
121.397 |
|
C3 |
C4 |
H12 |
119.879 |
|
C4 |
C3 |
H11 |
120.167 |
|
C4 |
C5 |
H13 |
120.120 |
|
C5 |
C4 |
H12 |
119.850 |
|
C5 |
C6 |
H14 |
120.801 |
|
C6 |
C5 |
H13 |
119.852 |
|
C7 |
O9 |
H15 |
103.872 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.