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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
mPW1PW91/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.2219 |
0.0000 |
|
0.2205 |
-0.0242 |
0.0000 |
| C2 |
1.2694 |
-0.3641 |
0.0000 |
|
-0.2234 |
1.3016 |
0.0000 |
| C3 |
1.3959 |
-1.7483 |
0.0000 |
|
-1.5855 |
1.5784 |
0.0000 |
| C4 |
0.2547 |
-2.5513 |
0.0000 |
|
-2.5082 |
0.5317 |
0.0000 |
| C5 |
-1.0125 |
-1.9690 |
0.0000 |
|
-2.0677 |
-0.7915 |
0.0000 |
| C6 |
-1.1434 |
-0.5835 |
0.0000 |
|
-0.7048 |
-1.0728 |
0.0000 |
| C7 |
-0.0774 |
1.7039 |
0.0000 |
|
1.6852 |
-0.2630 |
0.0000 |
| O8 |
0.8788 |
2.4438 |
0.0000 |
|
2.5252 |
0.6068 |
0.0000 |
| O9 |
-1.3425 |
2.1663 |
0.0000 |
|
2.0068 |
-1.5710 |
0.0000 |
| H10 |
2.1417 |
0.2889 |
0.0000 |
|
0.5210 |
2.0974 |
0.0000 |
| H11 |
2.3860 |
-2.2052 |
0.0000 |
|
-1.9315 |
2.6125 |
0.0000 |
| H12 |
0.3537 |
-3.6377 |
0.0000 |
|
-3.5774 |
0.7487 |
0.0000 |
| H13 |
-1.9028 |
-2.5988 |
0.0000 |
|
-2.7910 |
-1.6077 |
0.0000 |
| H14 |
-2.1280 |
-0.1186 |
0.0000 |
|
-0.3502 |
-2.1023 |
0.0000 |
| H15 |
-1.2612 |
3.1332 |
0.0000 |
|
2.9768 |
-1.5957 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
O8 |
O9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3981 |
2.4146 |
2.7848 |
2.4135 |
1.3985 |
1.4840 |
2.3895 |
2.3629 |
2.1428 |
3.4035 |
3.8757 |
3.4024 |
2.1551 |
3.1728 |
| C2 |
1.3981 |
|
1.3900 |
2.4111 |
2.7898 |
2.4227 |
2.4679 |
2.8350 |
3.6366 |
1.0897 |
2.1532 |
3.3993 |
3.8803 |
3.4063 |
4.3169 |
| C3 |
2.4146 |
1.3900 |
|
1.3953 |
2.4184 |
2.7937 |
3.7534 |
4.2239 |
4.7773 |
2.1695 |
1.0905 |
2.1577 |
3.4065 |
3.8825 |
5.5579 |
| C4 |
2.7848 |
2.4111 |
1.3953 |
|
1.3946 |
2.4139 |
4.2681 |
5.0339 |
4.9806 |
3.4099 |
2.1592 |
1.0909 |
2.1580 |
3.4052 |
5.8832 |
| C5 |
2.4135 |
2.7898 |
2.4184 |
1.3946 |
|
1.3917 |
3.7900 |
4.8010 |
4.1484 |
3.8791 |
3.4067 |
2.1567 |
1.0905 |
2.1606 |
5.1083 |
| C6 |
1.3985 |
2.4227 |
2.7937 |
2.4139 |
1.3917 |
| 2.5235 |
3.6406 |
2.7570 |
3.3990 |
3.8841 |
3.4014 |
2.1536 |
1.0889 |
3.7186 |
| C7 |
1.4840 |
2.4679 |
3.7534 |
4.2681 |
3.7900 |
2.5235 |
|
1.2091 |
1.3469 |
2.6319 |
4.6205 |
5.3589 |
4.6738 |
2.7434 |
1.8559 |
| O8 |
2.3895 |
2.8350 |
4.2239 |
5.0339 |
4.8010 |
3.6406 |
1.2091 |
| 2.2386 |
2.4977 |
4.8872 |
6.1042 |
5.7589 |
3.9506 |
2.2483 |
| O9 |
2.3629 |
3.6366 |
4.7773 |
4.9806 |
4.1484 |
2.7570 |
1.3469 |
2.2386 |
| 3.9578 |
5.7456 |
6.0468 |
4.7979 |
2.4162 |
0.9704 |
| H10 |
2.1428 |
1.0897 |
2.1695 |
3.4099 |
3.8791 |
3.3990 |
2.6319 |
2.4977 |
3.9578 |
| 2.5060 |
4.3146 |
4.9696 |
4.2891 |
4.4351 |
| H11 |
3.4035 |
2.1532 |
1.0905 |
2.1592 |
3.4067 |
3.8841 |
4.6205 |
4.8872 |
5.7456 |
2.5060 |
| 2.4865 |
4.3068 |
4.9729 |
6.4654 |
| H12 |
3.8757 |
3.3993 |
2.1577 |
1.0909 |
2.1567 |
3.4014 |
5.3589 |
6.1042 |
6.0468 |
4.3146 |
2.4865 |
| 2.4842 |
4.3062 |
6.9609 |
| H13 |
3.4024 |
3.8803 |
3.4065 |
2.1580 |
1.0905 |
2.1536 |
4.6738 |
5.7589 |
4.7979 |
4.9696 |
4.3068 |
2.4842 |
| 2.4904 |
5.7678 |
| H14 |
2.1551 |
3.4063 |
3.8825 |
3.4052 |
2.1606 |
1.0889 |
2.7434 |
3.9506 |
2.4162 |
4.2891 |
4.9729 |
4.3062 |
2.4904 |
| 3.3654 |
| H15 |
3.1728 |
4.3169 |
5.5579 |
5.8832 |
5.1083 |
3.7186 |
1.8559 |
2.2483 |
0.9704 |
4.4351 |
6.4654 |
6.9609 |
5.7678 |
3.3654 |
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Maximum atom distance is 6.9609Å
between atoms H12 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
119.996 |
|
C1 |
C6 |
C5 |
119.763 |
|
C1 |
C7 |
O8 |
124.743 |
|
C1 |
C7 |
O9 |
113.070 |
|
C2 |
C1 |
C6 |
120.063 |
|
C2 |
C1 |
C7 |
117.768 |
|
C2 |
C3 |
C4 |
119.912 |
|
C3 |
C4 |
C5 |
120.190 |
|
C4 |
C5 |
C6 |
120.075 |
|
C6 |
C1 |
C7 |
122.168 |
|
O8 |
C7 |
O9 |
122.186 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
118.403 |
|
C1 |
C6 |
H14 |
119.568 |
|
C2 |
C3 |
H11 |
119.985 |
|
C3 |
C2 |
H10 |
121.601 |
|
C3 |
C4 |
H12 |
119.924 |
|
C4 |
C3 |
H11 |
120.102 |
|
C4 |
C5 |
H13 |
120.044 |
|
C5 |
C4 |
H12 |
119.887 |
|
C5 |
C6 |
H14 |
120.669 |
|
C6 |
C5 |
H13 |
119.881 |
|
C7 |
O9 |
H15 |
105.275 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.