|
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
CBS-Q
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9067 |
1.1195 |
-0.0038 |
|
-1.9183 |
-1.0994 |
-0.0039 |
| C2 |
-0.9663 |
-0.0918 |
-0.0001 |
|
-0.9652 |
0.1020 |
-0.0001 |
| C3 |
0.4779 |
0.4025 |
-0.0006 |
|
0.4737 |
-0.4075 |
-0.0006 |
| C4 |
-1.2015 |
-0.9492 |
-1.2582 |
|
-1.1914 |
0.9618 |
-1.2582 |
| C5 |
-1.2017 |
-0.9414 |
1.2634 |
|
-1.1918 |
0.9539 |
1.2634 |
| O6 |
1.3502 |
-0.5980 |
-0.0007 |
|
1.3564 |
0.5838 |
-0.0006 |
| O7 |
0.8128 |
1.5396 |
-0.0006 |
|
0.7966 |
-1.5480 |
-0.0006 |
| C8 |
2.7234 |
-0.2564 |
0.0001 |
|
2.7260 |
0.2277 |
0.0002 |
| H9 |
-1.7497 |
1.7389 |
-0.8821 |
|
-1.7679 |
-1.7203 |
-0.8822 |
| H10 |
-1.7501 |
1.7441 |
0.8707 |
|
-1.7683 |
-1.7256 |
0.8706 |
| H11 |
-2.9413 |
0.7822 |
-0.0031 |
|
-2.9494 |
-0.7512 |
-0.0032 |
| H12 |
-0.5574 |
-1.8227 |
-1.2711 |
|
-0.5381 |
1.8285 |
-1.2710 |
| H13 |
-1.0179 |
-0.3761 |
-2.1655 |
|
-1.0138 |
0.3869 |
-2.1655 |
| H14 |
-2.2355 |
-1.2869 |
-1.2836 |
|
-2.2218 |
1.3104 |
-1.2835 |
| H15 |
-0.5571 |
-1.8146 |
1.2819 |
|
-0.5380 |
1.8202 |
1.2820 |
| H16 |
-1.0186 |
-0.3626 |
2.1671 |
|
-1.0148 |
0.3731 |
2.1671 |
| H17 |
-2.2355 |
-1.2796 |
1.2905 |
|
-2.2219 |
1.3029 |
1.2905 |
| H18 |
3.2616 |
-1.1949 |
0.0027 |
|
3.2740 |
1.1605 |
0.0029 |
| H19 |
2.9722 |
0.3222 |
0.8820 |
|
2.9686 |
-0.3535 |
0.8821 |
| H20 |
2.9740 |
0.3182 |
-0.8839 |
|
2.9705 |
-0.3495 |
-0.8839 |
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 |
|
1.5335 |
2.4901 |
2.5199 |
2.5199 |
3.6820 |
2.7517 |
4.8302 |
1.0861 |
1.0860 |
1.0882 |
3.4760 |
2.7748 |
2.7453 |
3.4761 |
2.7746 |
2.7457 |
5.6628 |
5.0223 |
5.0237 |
| C2 |
1.5335 |
|
1.5264 |
1.5405 |
1.5406 |
2.3711 |
2.4138 |
3.6933 |
2.1779 |
2.1779 |
2.1598 |
2.1860 |
2.1846 |
2.1648 |
2.1860 |
2.1847 |
2.1650 |
4.3694 |
4.0572 |
4.0590 |
| C3 |
2.4901 |
1.5264 |
| 2.4958 |
2.4950 |
1.3273 |
1.1854 |
2.3401 |
2.7433 |
2.7428 |
3.4403 |
2.7636 |
2.7442 |
3.4442 |
2.7625 |
2.7430 |
3.4437 |
3.2094 |
2.6470 |
2.6491 |
| C4 |
2.5199 |
1.5405 |
2.4958 |
| 2.5216 |
2.8663 |
3.4399 |
4.1795 |
2.7690 |
3.4766 |
2.7568 |
1.0854 |
1.0887 |
1.0880 |
2.7597 |
3.4800 |
2.7702 |
4.6443 |
4.8597 |
4.3797 |
| C5 |
2.5199 |
1.5406 |
2.4950 |
2.5216 |
| 2.8684 |
3.4367 |
4.1799 |
3.4767 |
2.7689 |
2.7570 |
2.7596 |
3.4800 |
2.7704 |
1.0854 |
1.0887 |
1.0880 |
4.6448 |
4.3776 |
4.8615 |
| O6 |
3.6820 |
2.3711 |
1.3273 |
2.8663 |
2.8684 |
| 2.2041 |
1.4151 |
3.9809 |
3.9820 |
4.5080 |
2.5986 |
3.2161 |
3.8701 |
2.6005 |
3.2196 |
3.8715 |
2.0024 |
2.0632 |
2.0631 |
| O7 |
2.7517 |
2.4138 |
1.1854 |
3.4399 |
3.4367 |
2.2041 |
| 2.6222 |
2.7172 |
2.7147 |
3.8297 |
3.8466 |
3.4217 |
4.3505 |
3.8434 |
3.4163 |
4.3481 |
3.6707 |
2.6313 |
2.6349 |
| C8 |
4.8302 |
3.6933 |
2.3401 |
4.1795 |
4.1799 |
1.4151 |
2.6222 |
| 4.9768 |
4.9771 |
5.7591 |
3.8513 |
4.3245 |
5.2250 |
3.8513 |
4.3255 |
5.2252 |
1.0819 |
1.0837 |
1.0837 |
| H9 |
1.0861 |
2.1779 |
2.7433 |
2.7690 |
3.4767 |
3.9809 |
2.7172 |
4.9768 |
| 1.7528 |
1.7628 |
3.7759 |
2.5799 |
3.0907 |
4.3280 |
3.7747 |
3.7506 |
5.8739 |
5.2360 |
4.9328 |
| H10 |
1.0860 |
2.1779 |
2.7428 |
3.4766 |
2.7689 |
3.9820 |
2.7147 |
4.9771 |
1.7528 |
| 1.7629 |
4.3280 |
3.7749 |
3.7501 |
3.7757 |
2.5795 |
3.0910 |
5.8743 |
4.9317 |
5.2373 |
| H11 |
1.0882 |
2.1598 |
3.4403 |
2.7568 |
2.7570 |
4.5080 |
3.8297 |
5.7591 |
1.7628 |
1.7629 |
| 3.7518 |
3.1173 |
2.5336 |
3.7522 |
3.1172 |
2.5343 |
6.5103 |
5.9970 |
5.9985 |
| H12 |
3.4760 |
2.1860 |
2.7636 |
1.0854 |
2.7596 |
2.5986 |
3.8466 |
3.8513 |
3.7759 |
4.3280 |
3.7518 |
| 1.7620 |
1.7616 |
2.5530 |
3.7638 |
3.1101 |
4.0745 |
4.6577 |
4.1478 |
| H13 |
2.7748 |
2.1846 |
2.7442 |
1.0887 |
3.4800 |
3.2161 |
3.4217 |
4.3245 |
2.5799 |
3.7749 |
3.1173 |
1.7620 |
| 1.7578 |
3.7638 |
4.3327 |
3.7740 |
4.8668 |
5.0691 |
4.2497 |
| H14 |
2.7453 |
2.1648 |
3.4442 |
1.0880 |
2.7704 |
3.8701 |
4.3505 |
5.2250 |
3.0907 |
3.7501 |
2.5336 |
1.7616 |
1.7578 |
| 3.1108 |
3.7739 |
2.5741 |
5.6463 |
5.8650 |
5.4658 |
| H15 |
3.4761 |
2.1860 |
2.7625 |
2.7597 |
1.0854 |
2.6005 |
3.8434 |
3.8513 |
4.3280 |
3.7757 |
3.7522 |
2.5530 |
3.7638 |
3.1108 |
| 1.7621 |
1.7616 |
4.0747 |
4.1451 |
4.6592 |
| H16 |
2.7746 |
2.1847 |
2.7430 |
3.4800 |
1.0887 |
3.2196 |
3.4163 |
4.3255 |
3.7747 |
2.5795 |
3.1172 |
3.7638 |
4.3327 |
3.7739 |
1.7621 |
| 1.7579 |
4.8680 |
4.2482 |
5.0709 |
| H17 |
2.7457 |
2.1650 |
3.4437 |
2.7702 |
1.0880 |
3.8715 |
4.3481 |
5.2252 |
3.7506 |
3.0910 |
2.5343 |
3.1101 |
3.7740 |
2.5741 |
1.7616 |
1.7579 |
| 5.6465 |
5.4637 |
5.8668 |
| H18 |
5.6628 |
4.3694 |
3.2094 |
4.6443 |
4.6448 |
2.0024 |
3.6707 |
1.0819 |
5.8739 |
5.8743 |
6.5103 |
4.0745 |
4.8668 |
5.6463 |
4.0747 |
4.8680 |
5.6465 |
| 1.7772 |
1.7772 |
| H19 |
5.0223 |
4.0572 |
2.6470 |
4.8597 |
4.3776 |
2.0632 |
2.6313 |
1.0837 |
5.2360 |
4.9317 |
5.9970 |
4.6577 |
5.0691 |
5.8650 |
4.1451 |
4.2482 |
5.4637 |
1.7772 |
| 1.7659 |
| H20 |
5.0237 |
4.0590 |
2.6491 |
4.3797 |
4.8615 |
2.0631 |
2.6349 |
1.0837 |
4.9328 |
5.2373 |
5.9985 |
4.1478 |
4.2497 |
5.4658 |
4.6592 |
5.0709 |
5.8668 |
1.7772 |
1.7659 |
|
Maximum atom distance is 6.5103Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.930 |
|
C1 |
C2 |
C4 |
110.119 |
|
C1 |
C2 |
C5 |
110.115 |
|
C2 |
C3 |
O6 |
112.189 |
|
C2 |
C3 |
O7 |
125.303 |
|
C3 |
C2 |
C4 |
108.930 |
|
C3 |
C2 |
C5 |
108.871 |
|
C3 |
O6 |
C8 |
117.113 |
|
C4 |
C2 |
C5 |
109.845 |
|
O6 |
C3 |
O7 |
122.507 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H9 |
111.336 |
|
C2 |
C1 |
H10 |
111.339 |
|
C2 |
C1 |
H11 |
109.769 |
|
C2 |
C4 |
H12 |
111.529 |
|
C2 |
C4 |
H13 |
111.218 |
|
C2 |
C4 |
H14 |
109.691 |
|
C2 |
C5 |
H15 |
111.522 |
|
C2 |
C5 |
H16 |
111.214 |
|
C2 |
C5 |
H17 |
109.696 |
|
O6 |
C8 |
H18 |
105.862 |
|
O6 |
C8 |
H19 |
110.615 |
|
O6 |
C8 |
H20 |
110.607 |
|
H9 |
C1 |
H10 |
107.600 |
|
H9 |
C1 |
H11 |
108.341 |
|
H10 |
C1 |
H11 |
108.348 |
|
H12 |
C4 |
H13 |
108.275 |
|
H12 |
C4 |
H14 |
108.291 |
|
H13 |
C4 |
H14 |
107.713 |
|
H15 |
C5 |
H16 |
108.281 |
|
H15 |
C5 |
H17 |
108.288 |
|
H16 |
C5 |
H17 |
107.716 |
|
H18 |
C8 |
H19 |
110.305 |
|
H18 |
C8 |
H20 |
110.298 |
|
H19 |
C8 |
H20 |
109.126 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.