return to home page 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/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.
picture of Methyl pivalate
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.