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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
B3LYP/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2234 |
0.0000 |
|
0.2204 |
-0.0368 |
0.0000 |
| C2 |
1.2870 |
-0.3381 |
0.0000 |
|
-0.1218 |
1.3251 |
0.0000 |
| C3 |
1.4437 |
-1.7239 |
0.0000 |
|
-1.4629 |
1.7077 |
0.0000 |
| C4 |
0.3179 |
-2.5561 |
0.0000 |
|
-2.4690 |
0.7341 |
0.0000 |
| C5 |
-0.9658 |
-1.9998 |
0.0000 |
|
-2.1314 |
-0.6236 |
0.0000 |
| C6 |
-1.1280 |
-0.6130 |
0.0000 |
|
-0.7902 |
-1.0118 |
0.0000 |
| C7 |
-0.1181 |
1.7070 |
0.0000 |
|
1.6643 |
-0.3973 |
0.0000 |
| O8 |
0.8177 |
2.4813 |
0.0000 |
|
2.5820 |
0.3983 |
0.0000 |
| O9 |
-1.4080 |
2.1422 |
0.0000 |
|
1.8813 |
-1.7413 |
0.0000 |
| H10 |
2.1501 |
0.3257 |
0.0000 |
|
0.6750 |
2.0673 |
0.0000 |
| H11 |
2.4439 |
-2.1577 |
0.0000 |
|
-1.7262 |
2.7656 |
0.0000 |
| H12 |
0.4414 |
-3.6398 |
0.0000 |
|
-3.5176 |
1.0342 |
0.0000 |
| H13 |
-1.8422 |
-2.6482 |
0.0000 |
|
-2.9152 |
-1.3815 |
0.0000 |
| H14 |
-2.1247 |
-0.1765 |
0.0000 |
|
-0.5236 |
-2.0667 |
0.0000 |
| H15 |
-1.3664 |
3.1116 |
0.0000 |
|
2.8444 |
-1.8597 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
O9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4042 |
2.4241 |
2.7976 |
2.4239 |
1.4043 |
1.4883 |
2.4014 |
2.3799 |
2.1526 |
3.4121 |
3.8883 |
3.4118 |
2.1620 |
3.1951 |
| C2 |
1.4042 |
|
1.3946 |
2.4204 |
2.7993 |
2.4306 |
2.4814 |
2.8583 |
3.6627 |
1.0889 |
2.1562 |
3.4082 |
3.8896 |
3.4155 |
4.3522 |
| C3 |
2.4241 |
1.3946 |
|
1.4000 |
2.4253 |
2.8014 |
3.7697 |
4.2516 |
4.8041 |
2.1679 |
1.0902 |
2.1622 |
3.4135 |
3.8895 |
5.5928 |
| C4 |
2.7976 |
2.4204 |
1.4000 |
|
1.3991 |
2.4221 |
4.2854 |
5.0622 |
5.0053 |
3.4150 |
2.1631 |
1.0907 |
2.1621 |
3.4101 |
5.9127 |
| C5 |
2.4239 |
2.7993 |
2.4253 |
1.3991 |
|
1.3963 |
3.8025 |
4.8230 |
4.1655 |
3.8881 |
3.4134 |
2.1610 |
1.0902 |
2.1604 |
5.1271 |
| C6 |
1.4043 |
2.4306 |
2.8014 |
2.4221 |
1.3963 |
| 2.5303 |
3.6552 |
2.7693 |
3.4099 |
3.8916 |
3.4095 |
2.1569 |
1.0880 |
3.7322 |
| C7 |
1.4883 |
2.4814 |
3.7697 |
4.2854 |
3.8025 |
2.5303 |
|
1.2146 |
1.3613 |
2.6557 |
4.6368 |
5.3760 |
4.6841 |
2.7520 |
1.8791 |
| O8 |
2.4014 |
2.8583 |
4.2516 |
5.0622 |
4.8230 |
3.6552 |
1.2146 |
| 2.2514 |
2.5342 |
4.9158 |
6.1327 |
5.7782 |
3.9650 |
2.2732 |
| O9 |
2.3799 |
3.6627 |
4.8041 |
5.0053 |
4.1655 |
2.7693 |
1.3613 |
2.2514 |
| 3.9950 |
5.7729 |
6.0705 |
4.8100 |
2.4269 |
0.9703 |
| H10 |
2.1526 |
1.0889 |
2.1679 |
3.4150 |
3.8881 |
3.4099 |
2.6557 |
2.5342 |
3.9950 |
| 2.5007 |
4.3180 |
4.9783 |
4.3042 |
4.4863 |
| H11 |
3.4121 |
2.1562 |
1.0902 |
2.1631 |
3.4134 |
3.8916 |
4.6368 |
4.9158 |
5.7729 |
2.5007 |
| 2.4913 |
4.3142 |
4.9797 |
6.5026 |
| H12 |
3.8883 |
3.4082 |
2.1622 |
1.0907 |
2.1610 |
3.4095 |
5.3760 |
6.1327 |
6.0705 |
4.3180 |
2.4913 |
| 2.4896 |
4.3104 |
6.9892 |
| H13 |
3.4118 |
3.8896 |
3.4135 |
2.1621 |
1.0902 |
2.1569 |
4.6841 |
5.7782 |
4.8100 |
4.9783 |
4.3142 |
2.4896 |
| 2.4878 |
5.7794 |
| H14 |
2.1620 |
3.4155 |
3.8895 |
3.4101 |
2.1604 |
1.0880 |
2.7520 |
3.9650 |
2.4269 |
4.3042 |
4.9797 |
4.3104 |
2.4878 |
| 3.3744 |
| H15 |
3.1951 |
4.3522 |
5.5928 |
5.9127 |
5.1271 |
3.7322 |
1.8791 |
2.2732 |
0.9703 |
4.4863 |
6.5026 |
6.9892 |
5.7794 |
3.3744 |
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Maximum atom distance is 6.9892Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
120.025 |
|
C1 |
C6 |
C5 |
119.885 |
|
C1 |
C7 |
O8 |
125.053 |
|
C1 |
C7 |
O9 |
113.194 |
|
C2 |
C1 |
C6 |
119.871 |
|
C2 |
C1 |
C7 |
118.125 |
|
C2 |
C3 |
C4 |
120.019 |
|
C3 |
C4 |
C5 |
120.098 |
|
C4 |
C5 |
C6 |
120.102 |
|
C6 |
C1 |
C7 |
122.004 |
|
O8 |
C7 |
O9 |
121.753 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.861 |
|
C1 |
C6 |
H14 |
119.792 |
|
C2 |
C3 |
H11 |
119.896 |
|
C3 |
C2 |
H10 |
121.114 |
|
C3 |
C4 |
H12 |
119.969 |
|
C4 |
C3 |
H11 |
120.084 |
|
C4 |
C5 |
H13 |
120.074 |
|
C5 |
C4 |
H12 |
119.933 |
|
C5 |
C6 |
H14 |
120.323 |
|
C6 |
C5 |
H13 |
119.824 |
|
C7 |
O9 |
H15 |
106.184 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.