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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
BLYP/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
4.1173 |
-0.2211 |
0.0001 |
|
4.1167 |
0.2322 |
0.0001 |
| C2 |
2.7664 |
0.5241 |
-0.0001 |
|
2.7678 |
-0.5167 |
-0.0001 |
| C3 |
1.5441 |
-0.4208 |
0.0001 |
|
1.5430 |
0.4250 |
0.0001 |
| C4 |
0.1926 |
0.3258 |
-0.0001 |
|
0.1935 |
-0.3253 |
-0.0001 |
| C5 |
-1.0170 |
-0.6271 |
0.0000 |
|
-1.0187 |
0.6244 |
0.0001 |
| C6 |
-2.3602 |
0.0920 |
-0.0001 |
|
-2.3599 |
-0.0983 |
-0.0001 |
| O7 |
-3.4019 |
-0.8091 |
0.0001 |
|
-3.4040 |
0.7999 |
0.0002 |
| O8 |
-2.5386 |
1.2953 |
-0.0001 |
|
-2.5351 |
-1.3021 |
-0.0002 |
| H9 |
4.9623 |
0.4828 |
0.0000 |
|
4.9636 |
-0.4695 |
-0.0001 |
| H10 |
4.2185 |
-0.8636 |
0.8885 |
|
4.2162 |
0.8749 |
0.8885 |
| H11 |
4.2186 |
-0.8640 |
-0.8879 |
|
4.2163 |
0.8754 |
-0.8879 |
| H12 |
2.7120 |
1.1852 |
-0.8815 |
|
2.7151 |
-1.1779 |
-0.8816 |
| H13 |
2.7119 |
1.1856 |
0.8810 |
|
2.7151 |
-1.1784 |
0.8809 |
| H14 |
1.5984 |
-1.0831 |
0.8824 |
|
1.5955 |
1.0873 |
0.8825 |
| H15 |
1.5985 |
-1.0835 |
-0.8819 |
|
1.5956 |
1.0878 |
-0.8819 |
| H16 |
0.1300 |
0.9869 |
-0.8786 |
|
0.1326 |
-0.9865 |
-0.8787 |
| H17 |
0.1299 |
0.9873 |
0.8781 |
|
0.1326 |
-0.9870 |
0.8780 |
| H18 |
-0.9988 |
-1.2960 |
0.8766 |
|
-1.0023 |
1.2932 |
0.8767 |
| H19 |
-0.9988 |
-1.2963 |
-0.8762 |
|
-1.0023 |
1.2937 |
-0.8761 |
| H20 |
-4.2185 |
-0.2677 |
0.0001 |
|
-4.2192 |
0.2564 |
0.0002 |
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 |
|
1.5429 |
2.5809 |
3.9626 |
5.1503 |
6.4850 |
7.5421 |
6.8264 |
1.0999 |
1.1010 |
1.1010 |
2.1749 |
2.1749 |
2.8046 |
2.8046 |
4.2579 |
4.2580 |
5.3007 |
5.3008 |
8.3359 |
| C2 |
1.5429 |
|
1.5449 |
2.5813 |
3.9546 |
5.1447 |
6.3107 |
5.3607 |
2.1964 |
2.1964 |
2.1964 |
1.1031 |
1.1031 |
2.1739 |
2.1739 |
2.8172 |
2.8172 |
4.2729 |
4.2729 |
7.0296 |
| C3 |
2.5809 |
1.5449 |
|
1.5441 |
2.5694 |
3.9379 |
4.9612 |
4.4287 |
3.5356 |
2.8527 |
2.8527 |
2.1726 |
2.1726 |
1.1045 |
1.1045 |
2.1803 |
2.1803 |
2.8285 |
2.8286 |
5.7647 |
| C4 |
3.9626 |
2.5813 |
1.5441 |
|
1.5399 |
2.5635 |
3.7694 |
2.8982 |
4.7723 |
4.2910 |
4.2910 |
2.8040 |
2.8040 |
2.1772 |
2.1772 |
1.1012 |
1.1012 |
2.1951 |
2.1951 |
4.4509 |
| C5 |
5.1503 |
3.9546 |
2.5694 |
1.5399 |
|
1.5236 |
2.3918 |
2.4517 |
6.0815 |
5.3156 |
5.3156 |
4.2387 |
4.2387 |
2.7977 |
2.7977 |
2.1663 |
2.1663 |
1.1027 |
1.1027 |
3.2216 |
| C6 |
6.4850 |
5.1447 |
3.9379 |
2.5635 |
1.5236 |
|
1.3773 |
1.2165 |
7.3329 |
6.7069 |
6.7069 |
5.2629 |
5.2629 |
4.2226 |
4.2226 |
2.7881 |
2.7881 |
2.1327 |
2.1327 |
1.8928 |
| O7 |
7.5421 |
6.3107 |
4.9612 |
3.7694 |
2.3918 |
1.3773 |
| 2.2745 |
8.4634 |
7.6722 |
7.6722 |
6.4910 |
6.4910 |
5.0849 |
5.0850 |
4.0585 |
4.0585 |
2.6038 |
2.6039 |
0.9798 |
| O8 |
6.8264 |
5.3607 |
4.4287 |
2.8982 |
2.4517 |
1.2165 |
2.2745 |
| 7.5448 |
7.1490 |
7.1491 |
5.3251 |
5.3250 |
4.8529 |
4.8530 |
2.8263 |
2.8261 |
3.1391 |
3.1393 |
2.2945 |
| H9 |
1.0999 |
2.1964 |
3.5356 |
4.7723 |
6.0815 |
7.3329 |
8.4634 |
7.5448 |
| 1.7764 |
1.7764 |
2.5169 |
2.5169 |
3.8140 |
3.8140 |
4.9374 |
4.9374 |
6.2823 |
6.2824 |
9.2115 |
| H10 |
1.1010 |
2.1964 |
2.8527 |
4.2910 |
5.3156 |
6.7069 |
7.6722 |
7.1490 |
1.7764 |
| 1.7764 |
3.0984 |
2.5435 |
2.6293 |
3.1697 |
4.8232 |
4.4880 |
5.2352 |
5.5246 |
8.5046 |
| H11 |
1.1010 |
2.1964 |
2.8527 |
4.2910 |
5.3156 |
6.7069 |
7.6722 |
7.1491 |
1.7764 |
1.7764 |
| 2.5435 |
3.0984 |
3.1697 |
2.6293 |
4.4880 |
4.8232 |
5.5246 |
5.2353 |
8.5046 |
| H12 |
2.1749 |
1.1031 |
2.1726 |
2.8040 |
4.2387 |
5.2629 |
6.4910 |
5.3251 |
2.5169 |
3.0984 |
2.5435 |
| 1.7624 |
3.0816 |
2.5272 |
2.5896 |
3.1308 |
4.7976 |
4.4640 |
7.1358 |
| H13 |
2.1749 |
1.1031 |
2.1726 |
2.8040 |
4.2387 |
5.2629 |
6.4910 |
5.3250 |
2.5169 |
2.5435 |
3.0984 |
1.7624 |
| 2.5272 |
3.0816 |
3.1308 |
2.5896 |
4.4640 |
4.7976 |
7.1357 |
| H14 |
2.8046 |
2.1739 |
1.1045 |
2.1772 |
2.7977 |
4.2226 |
5.0849 |
4.8529 |
3.8140 |
2.6293 |
3.1697 |
3.0816 |
2.5272 |
| 1.7643 |
3.0891 |
2.5383 |
2.6060 |
3.1438 |
5.9397 |
| H15 |
2.8046 |
2.1739 |
1.1045 |
2.1772 |
2.7977 |
4.2226 |
5.0850 |
4.8530 |
3.8140 |
3.1697 |
2.6293 |
2.5272 |
3.0816 |
1.7643 |
| 2.5383 |
3.0891 |
3.1438 |
2.6060 |
5.9398 |
| H16 |
4.2579 |
2.8172 |
2.1803 |
1.1012 |
2.1663 |
2.7881 |
4.0585 |
2.8263 |
4.9374 |
4.8232 |
4.4880 |
2.5896 |
3.1308 |
3.0891 |
2.5383 |
| 1.7567 |
3.0929 |
2.5470 |
4.6104 |
| H17 |
4.2580 |
2.8172 |
2.1803 |
1.1012 |
2.1663 |
2.7881 |
4.0585 |
2.8261 |
4.9374 |
4.4880 |
4.8232 |
3.1308 |
2.5896 |
2.5383 |
3.0891 |
1.7567 |
| 2.5470 |
3.0929 |
4.6102 |
| H18 |
5.3007 |
4.2729 |
2.8285 |
2.1951 |
1.1027 |
2.1327 |
2.6038 |
3.1391 |
6.2823 |
5.2352 |
5.5246 |
4.7976 |
4.4640 |
2.6060 |
3.1438 |
3.0929 |
2.5470 |
| 1.7527 |
3.4917 |
| H19 |
5.3008 |
4.2729 |
2.8286 |
2.1951 |
1.1027 |
2.1327 |
2.6039 |
3.1393 |
6.2824 |
5.5246 |
5.2353 |
4.4640 |
4.7976 |
3.1438 |
2.6060 |
2.5470 |
3.0929 |
1.7527 |
| 3.4918 |
| H20 |
8.3359 |
7.0296 |
5.7647 |
4.4509 |
3.2216 |
1.8928 |
0.9798 |
2.2945 |
9.2115 |
8.5046 |
8.5046 |
7.1358 |
7.1357 |
5.9397 |
5.9398 |
4.6104 |
4.6102 |
3.4917 |
3.4918 |
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Maximum atom distance is 9.2115Å
between atoms H9 and H20.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.409 |
|
C2 |
C3 |
C4 |
113.372 |
|
C3 |
C4 |
C5 |
112.849 |
|
C4 |
C5 |
C6 |
113.605 |
|
C5 |
C6 |
O7 |
110.978 |
|
C5 |
C6 |
O8 |
126.596 |
|
O7 |
C6 |
O8 |
122.426 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H12 |
109.438 |
|
C1 |
C2 |
H13 |
109.438 |
|
C2 |
C1 |
H9 |
111.320 |
|
C2 |
C1 |
H10 |
111.253 |
|
C2 |
C1 |
H11 |
111.253 |
|
C2 |
C3 |
H14 |
109.143 |
|
C2 |
C3 |
H15 |
109.143 |
|
C3 |
C2 |
H12 |
109.127 |
|
C3 |
C2 |
H13 |
109.127 |
|
C3 |
C4 |
H16 |
109.888 |
|
C3 |
C4 |
H17 |
109.889 |
|
C4 |
C3 |
H14 |
109.456 |
|
C4 |
C3 |
H15 |
109.456 |
|
C4 |
C5 |
H18 |
111.252 |
|
C4 |
C5 |
H19 |
111.253 |
|
C5 |
C4 |
H16 |
109.080 |
|
C5 |
C4 |
H17 |
109.080 |
|
C6 |
C5 |
H18 |
107.513 |
|
C6 |
C5 |
H19 |
107.513 |
|
C6 |
O7 |
H20 |
105.598 |
|
H9 |
C1 |
H10 |
107.635 |
|
H9 |
C1 |
H11 |
107.635 |
|
H10 |
C1 |
H11 |
107.556 |
|
H12 |
C2 |
H13 |
106.038 |
|
H14 |
C3 |
H15 |
106.007 |
|
H16 |
C4 |
H17 |
105.807 |
|
H18 |
C5 |
H19 |
105.264 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.