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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 C6H12O2 (Hexanoic acid)
1A1 CS
1910171554
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) INChIKey=FUZZWVXGSFPDMH-UHFFFAOYSA-N
PBEPBE/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
4.1478 |
-0.2117 |
0.0001 |
|
4.1472 |
0.2238 |
0.0001 |
| C2 |
2.7855 |
0.5384 |
-0.0001 |
|
2.7871 |
-0.5302 |
-0.0002 |
| C3 |
1.5695 |
-0.4395 |
0.0001 |
|
1.5683 |
0.4441 |
0.0002 |
| C4 |
0.2048 |
0.3163 |
-0.0001 |
|
0.2057 |
-0.3157 |
-0.0001 |
| C5 |
-1.0071 |
-0.6627 |
0.0001 |
|
-1.0090 |
0.6598 |
0.0002 |
| C6 |
-2.3742 |
0.1071 |
-0.0000 |
|
-2.3739 |
-0.1140 |
-0.0000 |
| O7 |
-3.4491 |
-0.8486 |
-0.0001 |
|
-3.4516 |
0.8385 |
0.0001 |
| O8 |
-2.5759 |
1.3515 |
-0.0000 |
|
-2.5720 |
-1.3591 |
-0.0002 |
| H9 |
4.9884 |
0.5075 |
-0.0001 |
|
4.9898 |
-0.4929 |
-0.0002 |
| H10 |
4.2411 |
-0.8536 |
0.8961 |
|
4.2386 |
0.8658 |
0.8962 |
| H11 |
4.2411 |
-0.8540 |
-0.8956 |
|
4.2386 |
0.8665 |
-0.8956 |
| H12 |
2.7256 |
1.1946 |
-0.8931 |
|
2.7290 |
-1.1865 |
-0.8933 |
| H13 |
2.7255 |
1.1950 |
0.8926 |
|
2.7290 |
-1.1872 |
0.8924 |
| H14 |
1.6262 |
-1.0958 |
0.8935 |
|
1.6230 |
1.1004 |
0.8936 |
| H15 |
1.6262 |
-1.0962 |
-0.8930 |
|
1.6230 |
1.1011 |
-0.8928 |
| H16 |
0.1418 |
0.9727 |
-0.8924 |
|
0.1447 |
-0.9722 |
-0.8925 |
| H17 |
0.1418 |
0.9732 |
0.8919 |
|
0.1446 |
-0.9729 |
0.8917 |
| H18 |
-0.9716 |
-1.3223 |
0.8935 |
|
-0.9755 |
1.3194 |
0.8937 |
| H19 |
-0.9716 |
-1.3227 |
-0.8930 |
|
-0.9755 |
1.3200 |
-0.8928 |
| H20 |
-4.2720 |
-0.2095 |
-0.0001 |
|
-4.2726 |
0.1970 |
-0.0001 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5552 |
2.5883 |
3.9782 |
5.1746 |
6.5299 |
7.6236 |
6.9031 |
1.1062 |
1.1062 |
1.1062 |
2.1905 |
2.1905 |
2.8175 |
2.8175 |
4.2717 |
4.2717 |
5.3142 |
5.3142 |
8.4198 |
| C2 |
1.5552 |
|
1.5604 |
2.5902 |
3.9783 |
5.1777 |
6.3871 |
5.4227 |
2.2031 |
2.2045 |
2.2045 |
1.1098 |
1.1098 |
2.1939 |
2.1939 |
2.8238 |
2.8238 |
4.2868 |
4.2868 |
7.0970 |
| C3 |
2.5883 |
1.5604 |
|
1.5601 |
2.5863 |
3.9815 |
5.0353 |
4.5158 |
3.5475 |
2.8481 |
2.8481 |
2.1919 |
2.1919 |
1.1100 |
1.1100 |
2.1976 |
2.1976 |
2.8346 |
2.8347 |
5.8460 |
| C4 |
3.9782 |
2.5902 |
1.5601 |
|
1.5580 |
2.5875 |
3.8352 |
2.9672 |
4.7874 |
4.2969 |
4.2969 |
2.8148 |
2.8148 |
2.1939 |
2.1939 |
1.1095 |
1.1095 |
2.2063 |
2.2063 |
4.5076 |
| C5 |
5.1746 |
3.9783 |
2.5863 |
1.5580 |
|
1.5690 |
2.4491 |
2.5531 |
6.1086 |
5.3276 |
5.3276 |
4.2639 |
4.2639 |
2.8143 |
2.8143 |
2.1889 |
2.1889 |
1.1111 |
1.1111 |
3.2962 |
| C6 |
6.5299 |
5.1777 |
3.9815 |
2.5875 |
1.5690 |
|
1.4383 |
1.2607 |
7.3735 |
6.7445 |
6.7446 |
5.2904 |
5.2904 |
4.2719 |
4.2719 |
2.8065 |
2.8064 |
2.1930 |
2.1930 |
1.9240 |
| O7 |
7.6236 |
6.3871 |
5.0353 |
3.8352 |
2.4491 |
1.4383 |
| 2.3671 |
8.5458 |
7.7423 |
7.7422 |
6.5650 |
6.5651 |
5.1593 |
5.1593 |
4.1241 |
4.1242 |
2.6760 |
2.6759 |
1.0419 |
| O8 |
6.9031 |
5.4227 |
4.5158 |
2.9672 |
2.5531 |
1.2607 |
2.3671 |
| 7.6112 |
7.2206 |
7.2207 |
5.3785 |
5.3783 |
4.9443 |
4.9444 |
2.8855 |
2.8852 |
3.2438 |
3.2439 |
2.3051 |
| H9 |
1.1062 |
2.2031 |
3.5475 |
4.7874 |
6.1086 |
7.3735 |
8.5458 |
7.6112 |
| 1.7928 |
1.7928 |
2.5278 |
2.5278 |
3.8305 |
3.8305 |
4.9499 |
4.9499 |
6.2982 |
6.2983 |
9.2880 |
| H10 |
1.1062 |
2.2045 |
2.8481 |
4.2969 |
5.3276 |
6.7445 |
7.7423 |
7.2206 |
1.7928 |
| 1.7918 |
3.1134 |
2.5483 |
2.6261 |
3.1776 |
4.8310 |
4.4879 |
5.2337 |
5.5312 |
8.5843 |
| H11 |
1.1062 |
2.2045 |
2.8481 |
4.2969 |
5.3276 |
6.7446 |
7.7422 |
7.2207 |
1.7928 |
1.7918 |
| 2.5483 |
3.1134 |
3.1776 |
2.6261 |
4.4879 |
4.8310 |
5.5311 |
5.2338 |
8.5843 |
| H12 |
2.1905 |
1.1098 |
2.1919 |
2.8148 |
4.2639 |
5.2904 |
6.5650 |
5.3785 |
2.5278 |
3.1134 |
2.5483 |
| 1.7856 |
3.1059 |
2.5410 |
2.5932 |
3.1482 |
4.8162 |
4.4728 |
7.1927 |
| H13 |
2.1905 |
1.1098 |
2.1919 |
2.8148 |
4.2639 |
5.2904 |
6.5651 |
5.3783 |
2.5278 |
2.5483 |
3.1134 |
1.7856 |
| 2.5410 |
3.1059 |
3.1482 |
2.5933 |
4.4728 |
4.8163 |
7.1927 |
| H14 |
2.8175 |
2.1939 |
1.1100 |
2.1939 |
2.8143 |
4.2719 |
5.1593 |
4.9443 |
3.8305 |
2.6261 |
3.1776 |
3.1059 |
2.5410 |
| 1.7865 |
3.1099 |
2.5464 |
2.6077 |
3.1610 |
6.0310 |
| H15 |
2.8175 |
2.1939 |
1.1100 |
2.1939 |
2.8143 |
4.2719 |
5.1593 |
4.9444 |
3.8305 |
3.1776 |
2.6261 |
2.5410 |
3.1059 |
1.7865 |
| 2.5464 |
3.1099 |
3.1609 |
2.6077 |
6.0309 |
| H16 |
4.2717 |
2.8238 |
2.1976 |
1.1095 |
2.1889 |
2.8065 |
4.1241 |
2.8855 |
4.9499 |
4.8310 |
4.4879 |
2.5932 |
3.1482 |
3.1099 |
2.5464 |
| 1.7843 |
3.1139 |
2.5513 |
4.6557 |
| H17 |
4.2717 |
2.8238 |
2.1976 |
1.1095 |
2.1889 |
2.8064 |
4.1242 |
2.8852 |
4.9499 |
4.4879 |
4.8310 |
3.1482 |
2.5933 |
2.5464 |
3.1099 |
1.7843 |
| 2.5513 |
3.1139 |
4.6557 |
| H18 |
5.3142 |
4.2868 |
2.8346 |
2.2063 |
1.1111 |
2.1930 |
2.6760 |
3.2438 |
6.2982 |
5.2337 |
5.5311 |
4.8162 |
4.4728 |
2.6077 |
3.1609 |
3.1139 |
2.5513 |
| 1.7865 |
3.5958 |
| H19 |
5.3142 |
4.2868 |
2.8347 |
2.2063 |
1.1111 |
2.1930 |
2.6759 |
3.2439 |
6.2983 |
5.5312 |
5.2338 |
4.4728 |
4.8163 |
3.1610 |
2.6077 |
2.5513 |
3.1139 |
1.7865 |
| 3.5957 |
| H20 |
8.4198 |
7.0970 |
5.8460 |
4.5076 |
3.2962 |
1.9240 |
1.0419 |
2.3051 |
9.2880 |
8.5843 |
8.5843 |
7.1927 |
7.1927 |
6.0310 |
6.0309 |
4.6557 |
4.6557 |
3.5958 |
3.5957 |
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Maximum atom distance is 9.2880Å
between atoms H9 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.357 |
|
C2 |
C3 |
C4 |
112.213 |
|
C3 |
C4 |
C5 |
112.086 |
|
C4 |
C5 |
C6 |
111.682 |
|
C5 |
C6 |
O7 |
108.976 |
|
C5 |
C6 |
O8 |
128.589 |
|
O7 |
C6 |
O8 |
122.435 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.426 |
|
C1 |
C2 |
H13 |
109.426 |
|
C2 |
C1 |
H9 |
110.614 |
|
C2 |
C1 |
H10 |
110.723 |
|
C2 |
C1 |
H11 |
110.723 |
|
C2 |
C3 |
H14 |
109.323 |
|
C2 |
C3 |
H15 |
109.323 |
|
C3 |
C2 |
H12 |
109.185 |
|
C3 |
C2 |
H13 |
109.185 |
|
C3 |
C4 |
H16 |
109.658 |
|
C3 |
C4 |
H17 |
109.658 |
|
C4 |
C3 |
H14 |
109.343 |
|
C4 |
C3 |
H15 |
109.343 |
|
C4 |
C5 |
H18 |
110.384 |
|
C4 |
C5 |
H19 |
110.385 |
|
C5 |
C4 |
H16 |
109.131 |
|
C5 |
C4 |
H17 |
109.131 |
|
C6 |
C5 |
H18 |
108.615 |
|
C6 |
C5 |
H19 |
108.615 |
|
C6 |
O7 |
H20 |
100.523 |
|
H9 |
C1 |
H10 |
108.258 |
|
H9 |
C1 |
H11 |
108.258 |
|
H10 |
C1 |
H11 |
108.171 |
|
H12 |
C2 |
H13 |
107.122 |
|
H14 |
C3 |
H15 |
107.165 |
|
H16 |
C4 |
H17 |
107.043 |
|
H18 |
C5 |
H19 |
107.019 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.