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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
HF/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9025 |
1.1198 |
-0.0042 |
|
-1.9142 |
-1.0998 |
-0.0043 |
| C2 |
-0.9654 |
-0.0918 |
-0.0001 |
|
-0.9644 |
0.1019 |
-0.0001 |
| C3 |
0.4791 |
0.4008 |
-0.0007 |
|
0.4749 |
-0.4058 |
-0.0007 |
| C4 |
-1.2012 |
-0.9482 |
-1.2569 |
|
-1.1912 |
0.9608 |
-1.2569 |
| C5 |
-1.2014 |
-0.9397 |
1.2626 |
|
-1.1916 |
0.9522 |
1.2626 |
| O6 |
1.3486 |
-0.5987 |
-0.0007 |
|
1.3548 |
0.5845 |
-0.0007 |
| O7 |
0.8114 |
1.5366 |
-0.0006 |
|
0.7953 |
-1.5450 |
-0.0007 |
| C8 |
2.7182 |
-0.2561 |
0.0001 |
|
2.7207 |
0.2276 |
0.0002 |
| H9 |
-1.7426 |
1.7364 |
-0.8811 |
|
-1.7607 |
-1.7180 |
-0.8812 |
| H10 |
-1.7429 |
1.7421 |
0.8686 |
|
-1.7611 |
-1.7238 |
0.8685 |
| H11 |
-2.9354 |
0.7840 |
-0.0034 |
|
-2.9434 |
-0.7533 |
-0.0035 |
| H12 |
-0.5590 |
-1.8204 |
-1.2682 |
|
-0.5398 |
1.8262 |
-1.2681 |
| H13 |
-1.0155 |
-0.3756 |
-2.1614 |
|
-1.0114 |
0.3864 |
-2.1615 |
| H14 |
-2.2338 |
-1.2829 |
-1.2820 |
|
-2.2202 |
1.3063 |
-1.2820 |
| H15 |
-0.5586 |
-1.8114 |
1.2801 |
|
-0.5396 |
1.8171 |
1.2802 |
| H16 |
-1.0164 |
-0.3607 |
2.1632 |
|
-1.0127 |
0.3713 |
2.1632 |
| H17 |
-2.2338 |
-1.2750 |
1.2895 |
|
-2.2203 |
1.2982 |
1.2896 |
| H18 |
3.2604 |
-1.1908 |
0.0030 |
|
3.2727 |
1.1565 |
0.0032 |
| H19 |
2.9676 |
0.3232 |
0.8795 |
|
2.9640 |
-0.3543 |
0.8795 |
| H20 |
2.9697 |
0.3187 |
-0.8816 |
|
2.9662 |
-0.3497 |
-0.8816 |
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 |
|
1.5317 |
2.4879 |
2.5175 |
2.5175 |
3.6773 |
2.7458 |
4.8212 |
1.0838 |
1.0838 |
1.0860 |
3.4710 |
2.7707 |
2.7415 |
3.4710 |
2.7704 |
2.7420 |
5.6564 |
5.0134 |
5.0150 |
| C2 |
1.5317 |
|
1.5262 |
1.5391 |
1.5392 |
2.3688 |
2.4102 |
3.6873 |
2.1731 |
2.1731 |
2.1559 |
2.1821 |
2.1805 |
2.1612 |
2.1821 |
2.1805 |
2.1614 |
4.3663 |
4.0515 |
4.0535 |
| C3 |
2.4879 |
1.5262 |
| 2.4943 |
2.4934 |
1.3247 |
1.1835 |
2.3334 |
2.7378 |
2.7373 |
3.4360 |
2.7600 |
2.7396 |
3.4404 |
2.7588 |
2.7384 |
3.4398 |
3.2044 |
2.6407 |
2.6431 |
| C4 |
2.5175 |
1.5391 |
2.4943 |
| 2.5195 |
2.8639 |
3.4356 |
4.1739 |
2.7643 |
3.4712 |
2.7530 |
1.0832 |
1.0865 |
1.0857 |
2.7558 |
3.4751 |
2.7672 |
4.6424 |
4.8538 |
4.3752 |
| C5 |
2.5175 |
1.5392 |
2.4934 |
2.5195 |
| 2.8662 |
3.4321 |
4.1743 |
3.4713 |
2.7642 |
2.7533 |
2.7556 |
3.4752 |
2.7674 |
1.0833 |
1.0865 |
1.0857 |
4.6430 |
4.3729 |
4.8559 |
| O6 |
3.6773 |
2.3688 |
1.3247 |
2.8639 |
2.8662 |
| 2.2018 |
1.4118 |
3.9728 |
3.9740 |
4.5016 |
2.5957 |
3.2105 |
3.8656 |
2.5978 |
3.2144 |
3.8672 |
2.0014 |
2.0605 |
2.0605 |
| O7 |
2.7458 |
2.4102 |
1.1835 |
3.4356 |
3.4321 |
2.2018 |
| 2.6171 |
2.7090 |
2.7060 |
3.8216 |
3.8411 |
3.4152 |
4.3434 |
3.8375 |
3.4093 |
4.3408 |
3.6655 |
2.6260 |
2.6301 |
| C8 |
4.8212 |
3.6873 |
2.3334 |
4.1739 |
4.1743 |
1.4118 |
2.6171 |
| 4.9644 |
4.9648 |
5.7485 |
3.8465 |
4.3159 |
5.2173 |
3.8464 |
4.3171 |
5.2175 |
1.0806 |
1.0821 |
1.0822 |
| H9 |
1.0838 |
2.1731 |
2.7378 |
2.7643 |
3.4713 |
3.9728 |
2.7090 |
4.9644 |
| 1.7497 |
1.7607 |
3.7685 |
2.5746 |
3.0852 |
4.3197 |
3.7674 |
3.7445 |
5.8634 |
5.2233 |
4.9210 |
| H10 |
1.0838 |
2.1731 |
2.7373 |
3.4712 |
2.7642 |
3.9740 |
2.7060 |
4.9648 |
1.7497 |
| 1.7607 |
4.3197 |
3.7677 |
3.7440 |
3.7683 |
2.5741 |
3.0856 |
5.8638 |
4.9196 |
5.2248 |
| H11 |
1.0860 |
2.1559 |
3.4360 |
2.7530 |
2.7533 |
4.5016 |
3.8216 |
5.7485 |
1.7607 |
1.7607 |
| 3.7457 |
3.1126 |
2.5297 |
3.7460 |
3.1124 |
2.5305 |
6.5028 |
5.9864 |
5.9881 |
| H12 |
3.4710 |
2.1821 |
2.7600 |
1.0832 |
2.7556 |
2.5957 |
3.8411 |
3.8465 |
3.7685 |
4.3197 |
3.7457 |
| 1.7589 |
1.7590 |
2.5483 |
3.7569 |
3.1056 |
4.0743 |
4.6523 |
4.1445 |
| H13 |
2.7707 |
2.1805 |
2.7396 |
1.0865 |
3.4752 |
3.2105 |
3.4152 |
4.3159 |
2.5746 |
3.7677 |
3.1126 |
1.7589 |
| 1.7552 |
3.7569 |
4.3247 |
3.7686 |
4.8613 |
5.0597 |
4.2428 |
| H14 |
2.7415 |
2.1612 |
3.4404 |
1.0857 |
2.7674 |
3.8656 |
4.3434 |
5.2173 |
3.0852 |
3.7440 |
2.5297 |
1.7590 |
1.7552 |
| 3.1064 |
3.7686 |
2.5716 |
5.6432 |
5.8571 |
5.4591 |
| H15 |
3.4710 |
2.1821 |
2.7588 |
2.7558 |
1.0833 |
2.5978 |
3.8375 |
3.8464 |
4.3197 |
3.7683 |
3.7460 |
2.5483 |
3.7569 |
3.1064 |
| 1.7590 |
1.7590 |
4.0744 |
4.1414 |
4.6540 |
| H16 |
2.7704 |
2.1805 |
2.7384 |
3.4751 |
1.0865 |
3.2144 |
3.4093 |
4.3171 |
3.7674 |
2.5741 |
3.1124 |
3.7569 |
4.3247 |
3.7686 |
1.7590 |
| 1.7553 |
4.8627 |
4.2413 |
5.0618 |
| H17 |
2.7420 |
2.1614 |
3.4398 |
2.7672 |
1.0857 |
3.8672 |
4.3408 |
5.2175 |
3.7445 |
3.0856 |
2.5305 |
3.1056 |
3.7686 |
2.5716 |
1.7590 |
1.7553 |
| 5.6434 |
5.4568 |
5.8591 |
| H18 |
5.6564 |
4.3663 |
3.2044 |
4.6424 |
4.6430 |
2.0014 |
3.6655 |
1.0806 |
5.8634 |
5.8638 |
6.5028 |
4.0743 |
4.8613 |
5.6432 |
4.0744 |
4.8627 |
5.6434 |
| 1.7736 |
1.7736 |
| H19 |
5.0134 |
4.0515 |
2.6407 |
4.8538 |
4.3729 |
2.0605 |
2.6260 |
1.0821 |
5.2233 |
4.9196 |
5.9864 |
4.6523 |
5.0597 |
5.8571 |
4.1414 |
4.2413 |
5.4568 |
1.7736 |
| 1.7611 |
| H20 |
5.0150 |
4.0535 |
2.6431 |
4.3752 |
4.8559 |
2.0605 |
2.6301 |
1.0822 |
4.9210 |
5.2248 |
5.9881 |
4.1445 |
4.2428 |
5.4591 |
4.6540 |
5.0618 |
5.8591 |
1.7736 |
1.7611 |
|
Maximum atom distance is 6.5028Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.892 |
|
C1 |
C2 |
C4 |
110.133 |
|
C1 |
C2 |
C5 |
110.129 |
|
C2 |
C3 |
O6 |
112.193 |
|
C2 |
C3 |
O7 |
125.136 |
|
C3 |
C2 |
C4 |
108.923 |
|
C3 |
C2 |
C5 |
108.860 |
|
C3 |
O6 |
C8 |
116.978 |
|
C4 |
C2 |
C5 |
109.871 |
|
O6 |
C3 |
O7 |
122.671 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H9 |
111.217 |
|
C2 |
C1 |
H10 |
111.219 |
|
C2 |
C1 |
H11 |
109.710 |
|
C2 |
C4 |
H12 |
111.450 |
|
C2 |
C4 |
H13 |
111.125 |
|
C2 |
C4 |
H14 |
109.644 |
|
C2 |
C5 |
H15 |
111.441 |
|
C2 |
C5 |
H16 |
111.121 |
|
C2 |
C5 |
H17 |
109.650 |
|
O6 |
C8 |
H18 |
106.072 |
|
O6 |
C8 |
H19 |
110.729 |
|
O6 |
C8 |
H20 |
110.723 |
|
H9 |
C1 |
H10 |
107.650 |
|
H9 |
C1 |
H11 |
108.471 |
|
H10 |
C1 |
H11 |
108.479 |
|
H12 |
C4 |
H13 |
108.318 |
|
H12 |
C4 |
H14 |
108.385 |
|
H13 |
C4 |
H14 |
107.807 |
|
H15 |
C5 |
H16 |
108.324 |
|
H15 |
C5 |
H17 |
108.382 |
|
H16 |
C5 |
H17 |
107.811 |
|
H18 |
C8 |
H19 |
110.192 |
|
H18 |
C8 |
H20 |
110.184 |
|
H19 |
C8 |
H20 |
108.922 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.