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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H12O2 (Methyl pivalate)
1A C1
1910171554
InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3 INChIKey=CNMFHDIDIMZHKY-UHFFFAOYSA-N
BLYP/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9280 |
1.1332 |
-0.0036 |
|
-1.9393 |
-1.1138 |
-0.0036 |
| C2 |
-0.9820 |
-0.0910 |
-0.0001 |
|
-0.9810 |
0.1008 |
-0.0001 |
| C3 |
0.4778 |
0.4129 |
-0.0006 |
|
0.4736 |
-0.4177 |
-0.0006 |
| C4 |
-1.2194 |
-0.9580 |
-1.2707 |
|
-1.2097 |
0.9702 |
-1.2707 |
| C5 |
-1.2197 |
-0.9508 |
1.2754 |
|
-1.2101 |
0.9630 |
1.2754 |
| O6 |
1.3609 |
-0.6381 |
-0.0005 |
|
1.3673 |
0.6245 |
-0.0005 |
| O7 |
0.8347 |
1.5772 |
-0.0005 |
|
0.8189 |
-1.5855 |
-0.0006 |
| C8 |
2.7610 |
-0.2603 |
0.0001 |
|
2.7635 |
0.2326 |
0.0001 |
| H9 |
-1.7639 |
1.7597 |
-0.8923 |
|
-1.7814 |
-1.7419 |
-0.8923 |
| H10 |
-1.7635 |
1.7648 |
0.8814 |
|
-1.7811 |
-1.7470 |
0.8813 |
| H11 |
-2.9764 |
0.7957 |
-0.0025 |
|
-2.9842 |
-0.7658 |
-0.0025 |
| H12 |
-0.5450 |
-1.8254 |
-1.2949 |
|
-0.5267 |
1.8308 |
-1.2949 |
| H13 |
-1.0584 |
-0.3706 |
-2.1888 |
|
-1.0546 |
0.3812 |
-2.1888 |
| H14 |
-2.2586 |
-1.3242 |
-1.2834 |
|
-2.2452 |
1.3467 |
-1.2834 |
| H15 |
-0.5449 |
-1.8176 |
1.3050 |
|
-0.5266 |
1.8230 |
1.3050 |
| H16 |
-1.0596 |
-0.3579 |
2.1901 |
|
-1.0560 |
0.3685 |
2.1901 |
| H17 |
-2.2587 |
-1.3175 |
1.2896 |
|
-2.2454 |
1.3401 |
1.2897 |
| H18 |
3.3196 |
-1.2043 |
0.0054 |
|
3.3315 |
1.1710 |
0.0054 |
| H19 |
3.0013 |
0.3387 |
0.8910 |
|
2.9978 |
-0.3688 |
0.8910 |
| H20 |
3.0043 |
0.3300 |
-0.8959 |
|
3.0009 |
-0.3601 |
-0.8958 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
| C1 |
|
1.5471 |
2.5113 |
2.5458 |
2.5457 |
3.7356 |
2.7982 |
4.8917 |
1.0996 |
1.0996 |
1.1014 |
3.5119 |
2.7916 |
2.7903 |
3.5118 |
2.7910 |
2.7907 |
5.7447 |
5.0724 |
5.0764 |
| C2 |
1.5471 |
|
1.5443 |
1.5564 |
1.5566 |
2.4060 |
2.4664 |
3.7468 |
2.1982 |
2.1981 |
2.1826 |
2.2080 |
2.2078 |
2.1903 |
2.2081 |
2.2079 |
2.1905 |
4.4433 |
4.1043 |
4.1073 |
| C3 |
2.5113 |
1.5443 |
| 2.5245 |
2.5238 |
1.3728 |
1.2177 |
2.3804 |
2.7630 |
2.7620 |
3.4753 |
2.7805 |
2.7861 |
3.4858 |
2.7795 |
2.7851 |
3.4853 |
3.2698 |
2.6774 |
2.6818 |
| C4 |
2.5458 |
1.5564 |
2.5245 |
| 2.5461 |
2.8937 |
3.5014 |
4.2362 |
2.7974 |
3.5130 |
2.7876 |
1.0989 |
1.1018 |
1.1019 |
2.7978 |
3.5161 |
2.7865 |
4.7214 |
4.9161 |
4.4316 |
| C5 |
2.5457 |
1.5566 |
2.5238 |
2.5461 |
| 2.8958 |
3.4985 |
4.2367 |
3.5131 |
2.7974 |
2.7873 |
2.7976 |
3.5162 |
2.7868 |
1.0989 |
1.1018 |
1.1019 |
4.7205 |
4.4303 |
4.9191 |
| O6 |
3.7356 |
2.4060 |
1.3728 |
2.8937 |
2.8958 |
| 2.2769 |
1.4501 |
4.0385 |
4.0391 |
4.5681 |
2.5919 |
3.2731 |
3.9010 |
2.5937 |
3.2767 |
3.9023 |
2.0389 |
2.1071 |
2.1071 |
| O7 |
2.7982 |
2.4664 |
1.2177 |
3.5014 |
3.4985 |
2.2769 |
| 2.6621 |
2.7534 |
2.7503 |
3.8904 |
3.8931 |
3.4880 |
4.4308 |
3.8900 |
3.4831 |
4.4287 |
3.7298 |
2.6500 |
2.6579 |
| C8 |
4.8917 |
3.7468 |
2.3804 |
4.2362 |
4.2367 |
1.4501 |
2.6621 |
| 5.0350 |
5.0348 |
5.8337 |
3.8802 |
4.4035 |
5.2892 |
3.8803 |
4.4049 |
5.2895 |
1.0970 |
1.1001 |
1.1001 |
| H9 |
1.0996 |
2.1982 |
2.7630 |
2.7974 |
3.5131 |
4.0385 |
2.7534 |
5.0350 |
| 1.7737 |
1.7864 |
3.8079 |
2.5917 |
3.1477 |
4.3716 |
3.8055 |
3.8046 |
5.9526 |
5.2827 |
4.9780 |
| H10 |
1.0996 |
2.1981 |
2.7620 |
3.5130 |
2.7974 |
4.0391 |
2.7503 |
5.0348 |
1.7737 |
| 1.7864 |
4.3715 |
3.8057 |
3.8044 |
3.8077 |
2.5912 |
3.1484 |
5.9516 |
4.9737 |
5.2868 |
| H11 |
1.1014 |
2.1826 |
3.4753 |
2.7876 |
2.7873 |
4.5681 |
3.8904 |
5.8337 |
1.7864 |
1.7864 |
| 3.8015 |
3.1335 |
2.5787 |
3.8014 |
3.1325 |
2.5788 |
6.6060 |
6.0613 |
6.0650 |
| H12 |
3.5119 |
2.2080 |
2.7805 |
1.0989 |
2.7976 |
2.5919 |
3.8931 |
3.8802 |
3.8079 |
4.3715 |
3.8015 |
| 1.7830 |
1.7854 |
2.5999 |
3.8162 |
3.1424 |
4.1246 |
4.6944 |
4.1717 |
| H13 |
2.7916 |
2.2078 |
2.7861 |
1.1018 |
3.5162 |
3.2731 |
3.4880 |
4.4035 |
2.5917 |
3.8057 |
3.1335 |
1.7830 |
| 1.7803 |
3.8163 |
4.3790 |
3.7996 |
4.9676 |
5.1448 |
4.3207 |
| H14 |
2.7903 |
2.1903 |
3.4858 |
1.1019 |
2.7868 |
3.9010 |
4.4308 |
5.2892 |
3.1477 |
3.8044 |
2.5787 |
1.7854 |
1.7803 |
| 3.1433 |
3.7996 |
2.5731 |
5.7265 |
5.9296 |
5.5304 |
| H15 |
3.5118 |
2.2081 |
2.7795 |
2.7978 |
1.0989 |
2.5937 |
3.8900 |
3.8803 |
4.3716 |
3.8077 |
3.8014 |
2.5999 |
3.8163 |
3.1433 |
| 1.7830 |
1.7854 |
4.1230 |
4.1709 |
4.6960 |
| H16 |
2.7910 |
2.2079 |
2.7851 |
3.5161 |
1.1018 |
3.2767 |
3.4831 |
4.4049 |
3.8055 |
2.5912 |
3.1325 |
3.8162 |
4.3790 |
3.7996 |
1.7830 |
| 1.7803 |
4.9666 |
4.3202 |
5.1490 |
| H17 |
2.7907 |
2.1905 |
3.4853 |
2.7865 |
1.1019 |
3.9023 |
4.4287 |
5.2895 |
3.8046 |
3.1484 |
2.5788 |
3.1424 |
3.7996 |
2.5731 |
1.7854 |
1.7803 |
| 5.7254 |
5.5290 |
5.9322 |
| H18 |
5.7447 |
4.4433 |
3.2698 |
4.7214 |
4.7205 |
2.0389 |
3.7298 |
1.0970 |
5.9526 |
5.9516 |
6.6060 |
4.1246 |
4.9676 |
5.7265 |
4.1230 |
4.9666 |
5.7254 |
| 1.8073 |
1.8071 |
| H19 |
5.0724 |
4.1043 |
2.6774 |
4.9161 |
4.4303 |
2.1071 |
2.6500 |
1.1001 |
5.2827 |
4.9737 |
6.0613 |
4.6944 |
5.1448 |
5.9296 |
4.1709 |
4.3202 |
5.5290 |
1.8073 |
| 1.7869 |
| H20 |
5.0764 |
4.1073 |
2.6818 |
4.4316 |
4.9191 |
2.1071 |
2.6579 |
1.1001 |
4.9780 |
5.2868 |
6.0650 |
4.1717 |
4.3207 |
5.5304 |
4.6960 |
5.1490 |
5.9322 |
1.8071 |
1.7869 |
|
Maximum atom distance is 6.6060Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.652 |
|
C1 |
C2 |
C4 |
110.226 |
|
C1 |
C2 |
C5 |
110.214 |
|
C2 |
C3 |
O6 |
110.995 |
|
C2 |
C3 |
O7 |
126.090 |
|
C3 |
C2 |
C4 |
109.010 |
|
C3 |
C2 |
C5 |
108.956 |
|
C3 |
O6 |
C8 |
114.935 |
|
C4 |
C2 |
C5 |
109.749 |
|
O6 |
C3 |
O7 |
122.915 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H9 |
111.182 |
|
C2 |
C1 |
H10 |
111.177 |
|
C2 |
C1 |
H11 |
109.849 |
|
C2 |
C4 |
H12 |
111.351 |
|
C2 |
C4 |
H13 |
111.158 |
|
C2 |
C4 |
H14 |
109.780 |
|
C2 |
C5 |
H15 |
111.344 |
|
C2 |
C5 |
H16 |
111.154 |
|
C2 |
C5 |
H17 |
109.780 |
|
O6 |
C8 |
H18 |
105.511 |
|
O6 |
C8 |
H19 |
110.677 |
|
O6 |
C8 |
H20 |
110.673 |
|
H9 |
C1 |
H10 |
107.510 |
|
H9 |
C1 |
H11 |
108.508 |
|
H10 |
C1 |
H11 |
108.519 |
|
H12 |
C4 |
H13 |
108.227 |
|
H12 |
C4 |
H14 |
108.436 |
|
H13 |
C4 |
H14 |
107.776 |
|
H15 |
C5 |
H16 |
108.235 |
|
H15 |
C5 |
H17 |
108.436 |
|
H16 |
C5 |
H17 |
107.779 |
|
H18 |
C8 |
H19 |
110.696 |
|
H18 |
C8 |
H20 |
110.672 |
|
H19 |
C8 |
H20 |
108.608 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.