|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
HF/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9064 |
1.1193 |
-0.0006 |
|
-1.9183 |
-1.0987 |
-0.0006 |
| C2 |
-0.9683 |
-0.0920 |
-0.0000 |
|
-0.9672 |
0.1024 |
-0.0000 |
| C3 |
0.4780 |
0.3978 |
-0.0001 |
|
0.4737 |
-0.4029 |
-0.0001 |
| C4 |
-1.2052 |
-0.9434 |
-1.2605 |
|
-1.1950 |
0.9564 |
-1.2605 |
| C5 |
-1.2053 |
-0.9424 |
1.2612 |
|
-1.1951 |
0.9553 |
1.2612 |
| O6 |
1.3528 |
-0.6026 |
-0.0001 |
|
1.3592 |
0.5880 |
-0.0000 |
| O7 |
0.8141 |
1.5401 |
-0.0001 |
|
0.7974 |
-1.5488 |
-0.0001 |
| C8 |
2.7291 |
-0.2548 |
-0.0000 |
|
2.7316 |
0.2254 |
0.0000 |
| H9 |
-1.7488 |
1.7414 |
-0.8794 |
|
-1.7674 |
-1.7225 |
-0.8795 |
| H10 |
-1.7488 |
1.7421 |
0.8778 |
|
-1.7675 |
-1.7232 |
0.8777 |
| H11 |
-2.9420 |
0.7780 |
-0.0005 |
|
-2.9502 |
-0.7462 |
-0.0005 |
| H12 |
-0.5696 |
-1.8260 |
-1.2717 |
|
-0.5499 |
1.8320 |
-1.2716 |
| H13 |
-1.0097 |
-0.3676 |
-2.1662 |
|
-1.0057 |
0.3786 |
-2.1662 |
| H14 |
-2.2452 |
-1.2689 |
-1.2901 |
|
-2.2314 |
1.2930 |
-1.2901 |
| H15 |
-0.5697 |
-1.8249 |
1.2732 |
|
-0.5500 |
1.8309 |
1.2732 |
| H16 |
-1.0099 |
-0.3658 |
2.1664 |
|
-1.0060 |
0.3766 |
2.1664 |
| H17 |
-2.2453 |
-1.2679 |
1.2909 |
|
-2.2315 |
1.2919 |
1.2909 |
| H18 |
3.2706 |
-1.1947 |
-0.0001 |
|
3.2833 |
1.1595 |
0.0000 |
| H19 |
2.9761 |
0.3237 |
0.8858 |
|
2.9724 |
-0.3558 |
0.8859 |
| H20 |
2.9761 |
0.3239 |
-0.8857 |
|
2.9724 |
-0.3559 |
-0.8857 |
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 |
|
1.5322 |
2.4912 |
2.5168 |
2.5168 |
3.6861 |
2.7528 |
4.8348 |
1.0882 |
1.0882 |
1.0904 |
3.4753 |
2.7758 |
2.7352 |
3.4753 |
2.7758 |
2.7352 |
5.6706 |
5.0256 |
5.0254 |
| C2 |
1.5322 |
|
1.5269 |
1.5395 |
1.5395 |
2.3766 |
2.4167 |
3.7009 |
2.1781 |
2.1781 |
2.1569 |
2.1869 |
2.1841 |
2.1633 |
2.1869 |
2.1841 |
2.1633 |
4.3799 |
4.0639 |
4.0639 |
| C3 |
2.4912 |
1.5269 |
| 2.4941 |
2.4940 |
1.3289 |
1.1908 |
2.3438 |
2.7454 |
2.7453 |
3.4410 |
2.7676 |
2.7370 |
3.4435 |
2.7674 |
2.7369 |
3.4434 |
3.2148 |
2.6516 |
2.6515 |
| C4 |
2.5168 |
1.5395 |
2.4941 |
| 2.5217 |
2.8720 |
3.4401 |
4.1883 |
2.7657 |
3.4757 |
2.7509 |
1.0876 |
1.0909 |
1.0901 |
2.7569 |
3.4808 |
2.7743 |
4.6567 |
4.8678 |
4.3852 |
| C5 |
2.5168 |
1.5395 |
2.4940 |
2.5217 |
| 2.8723 |
3.4397 |
4.1884 |
3.4757 |
2.7657 |
2.7509 |
2.7569 |
3.4808 |
2.7744 |
1.0876 |
1.0909 |
1.0901 |
4.6570 |
4.3849 |
4.8679 |
| O6 |
3.6861 |
2.3766 |
1.3289 |
2.8720 |
2.8723 |
| 2.2094 |
1.4195 |
3.9859 |
3.9861 |
4.5112 |
2.6095 |
3.2139 |
3.8799 |
2.6098 |
3.2144 |
3.8801 |
2.0071 |
2.0683 |
2.0683 |
| O7 |
2.7528 |
2.4167 |
1.1908 |
3.4401 |
3.4397 |
2.2094 |
| 2.6247 |
2.7170 |
2.7166 |
3.8326 |
3.8552 |
3.4144 |
4.3490 |
3.8547 |
3.4137 |
4.3487 |
3.6761 |
2.6341 |
2.6340 |
| C8 |
4.8348 |
3.7009 |
2.3438 |
4.1883 |
4.1884 |
1.4195 |
2.6247 |
| 4.9809 |
4.9810 |
5.7643 |
3.8687 |
4.3225 |
5.2379 |
3.8688 |
4.3227 |
5.2380 |
1.0848 |
1.0865 |
1.0865 |
| H9 |
1.0882 |
2.1781 |
2.7454 |
2.7657 |
3.4757 |
3.9859 |
2.7170 |
4.9809 |
| 1.7573 |
1.7676 |
3.7776 |
2.5788 |
3.0785 |
4.3292 |
3.7767 |
3.7434 |
5.8812 |
5.2393 |
4.9329 |
| H10 |
1.0882 |
2.1781 |
2.7453 |
3.4757 |
2.7657 |
3.9861 |
2.7166 |
4.9810 |
1.7573 |
| 1.7676 |
4.3292 |
3.7767 |
3.7433 |
3.7776 |
2.5787 |
3.0785 |
5.8814 |
4.9332 |
5.2389 |
| H11 |
1.0904 |
2.1569 |
3.4410 |
2.7509 |
2.7509 |
4.5112 |
3.8326 |
5.7643 |
1.7676 |
1.7676 |
| 3.7449 |
3.1203 |
2.5176 |
3.7450 |
3.1203 |
2.5176 |
6.5182 |
6.0012 |
6.0011 |
| H12 |
3.4753 |
2.1869 |
2.7676 |
1.0876 |
2.7569 |
2.6095 |
3.8552 |
3.8687 |
3.7776 |
4.3292 |
3.7449 |
| 1.7666 |
1.7658 |
2.5448 |
3.7612 |
3.1123 |
4.0942 |
4.6742 |
4.1645 |
| H13 |
2.7758 |
2.1841 |
2.7370 |
1.0909 |
3.4808 |
3.2139 |
3.4144 |
4.3225 |
2.5788 |
3.7767 |
3.1203 |
1.7666 |
| 1.7625 |
3.7612 |
4.3327 |
3.7801 |
4.8680 |
5.0675 |
4.2432 |
| H14 |
2.7352 |
2.1633 |
3.4435 |
1.0901 |
2.7744 |
3.8799 |
4.3490 |
5.2379 |
3.0785 |
3.7433 |
2.5176 |
1.7658 |
1.7625 |
| 3.1123 |
3.7801 |
2.5810 |
5.6651 |
5.8764 |
5.4738 |
| H15 |
3.4753 |
2.1869 |
2.7674 |
2.7569 |
1.0876 |
2.6098 |
3.8547 |
3.8688 |
4.3292 |
3.7776 |
3.7450 |
2.5448 |
3.7612 |
3.1123 |
| 1.7666 |
1.7658 |
4.0946 |
4.1640 |
4.6744 |
| H16 |
2.7758 |
2.1841 |
2.7369 |
3.4808 |
1.0909 |
3.2144 |
3.4137 |
4.3227 |
3.7767 |
2.5787 |
3.1203 |
3.7612 |
4.3327 |
3.7801 |
1.7666 |
| 1.7625 |
4.8687 |
4.2431 |
5.0675 |
| H17 |
2.7352 |
2.1633 |
3.4434 |
2.7743 |
1.0901 |
3.8801 |
4.3487 |
5.2380 |
3.7434 |
3.0785 |
2.5176 |
3.1123 |
3.7801 |
2.5810 |
1.7658 |
1.7625 |
| 5.6654 |
5.4735 |
5.8766 |
| H18 |
5.6706 |
4.3799 |
3.2148 |
4.6567 |
4.6570 |
2.0071 |
3.6761 |
1.0848 |
5.8812 |
5.8814 |
6.5182 |
4.0942 |
4.8680 |
5.6651 |
4.0946 |
4.8687 |
5.6654 |
| 1.7825 |
1.7825 |
| H19 |
5.0256 |
4.0639 |
2.6516 |
4.8678 |
4.3849 |
2.0683 |
2.6341 |
1.0865 |
5.2393 |
4.9332 |
6.0012 |
4.6742 |
5.0675 |
5.8764 |
4.1640 |
4.2431 |
5.4735 |
1.7825 |
| 1.7716 |
| H20 |
5.0254 |
4.0639 |
2.6515 |
4.3852 |
4.8679 |
2.0683 |
2.6340 |
1.0865 |
4.9329 |
5.2389 |
6.0011 |
4.1645 |
4.2432 |
5.4738 |
4.6744 |
5.0675 |
5.8766 |
1.7825 |
1.7716 |
|
Maximum atom distance is 6.5182Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
109.046 |
|
C1 |
C2 |
C4 |
110.044 |
|
C1 |
C2 |
C5 |
110.043 |
|
C2 |
C3 |
O6 |
112.460 |
|
C2 |
C3 |
O7 |
125.104 |
|
C3 |
C2 |
C4 |
108.854 |
|
C3 |
C2 |
C5 |
108.847 |
|
C3 |
O6 |
C8 |
116.987 |
|
C4 |
C2 |
C5 |
109.976 |
|
O6 |
C3 |
O7 |
122.436 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H9 |
111.318 |
|
C2 |
C1 |
H10 |
111.318 |
|
C2 |
C1 |
H11 |
109.511 |
|
C2 |
C4 |
H12 |
111.544 |
|
C2 |
C4 |
H13 |
111.119 |
|
C2 |
C4 |
H14 |
109.520 |
|
C2 |
C5 |
H15 |
111.544 |
|
C2 |
C5 |
H16 |
111.119 |
|
C2 |
C5 |
H17 |
109.520 |
|
O6 |
C8 |
H18 |
105.766 |
|
O6 |
C8 |
H19 |
110.543 |
|
O6 |
C8 |
H20 |
110.543 |
|
H9 |
C1 |
H10 |
107.684 |
|
H9 |
C1 |
H11 |
108.457 |
|
H10 |
C1 |
H11 |
108.458 |
|
H12 |
C4 |
H13 |
108.365 |
|
H12 |
C4 |
H14 |
108.358 |
|
H13 |
C4 |
H14 |
107.820 |
|
H15 |
C5 |
H16 |
108.366 |
|
H15 |
C5 |
H17 |
108.358 |
|
H16 |
C5 |
H17 |
107.820 |
|
H18 |
C8 |
H19 |
110.362 |
|
H18 |
C8 |
H20 |
110.362 |
|
H19 |
C8 |
H20 |
109.230 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.