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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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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
MP2/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.9065 |
1.1295 |
-0.0082 |
|
-1.9181 |
-1.1096 |
-0.0082 |
C2 |
-0.9739 |
-0.0879 |
-0.0002 |
|
-0.9729 |
0.0980 |
-0.0002 |
C3 |
0.4727 |
0.3962 |
-0.0011 |
|
0.4685 |
-0.4011 |
-0.0011 |
C4 |
-1.2133 |
-0.9493 |
-1.2555 |
|
-1.2033 |
0.9619 |
-1.2555 |
C5 |
-1.2144 |
-0.9333 |
1.2660 |
|
-1.2047 |
0.9459 |
1.2660 |
O6 |
1.3467 |
-0.6514 |
-0.0010 |
|
1.3534 |
0.6374 |
-0.0010 |
O7 |
0.8388 |
1.5639 |
-0.0010 |
|
0.8224 |
-1.5726 |
-0.0011 |
C8 |
2.7387 |
-0.2518 |
0.0001 |
|
2.7411 |
0.2232 |
0.0002 |
H9 |
-1.7394 |
1.7503 |
-0.9014 |
|
-1.7575 |
-1.7321 |
-0.9014 |
H10 |
-1.7404 |
1.7613 |
0.8774 |
|
-1.7587 |
-1.7431 |
0.8773 |
H11 |
-2.9536 |
0.7857 |
-0.0068 |
|
-2.9616 |
-0.7549 |
-0.0068 |
H12 |
-0.5661 |
-1.8385 |
-1.2560 |
|
-0.5469 |
1.8444 |
-1.2559 |
H13 |
-1.0176 |
-0.3709 |
-2.1735 |
|
-1.0137 |
0.3815 |
-2.1735 |
H14 |
-2.2653 |
-1.2785 |
-1.2759 |
|
-2.2519 |
1.3020 |
-1.2759 |
H15 |
-0.5666 |
-1.8220 |
1.2785 |
|
-0.5476 |
1.8278 |
1.2785 |
H16 |
-1.0204 |
-0.3430 |
2.1767 |
|
-1.0168 |
0.3536 |
2.1766 |
H17 |
-2.2663 |
-1.2630 |
1.2892 |
|
-2.2530 |
1.2866 |
1.2892 |
H18 |
3.3056 |
-1.1894 |
0.0023 |
|
3.3178 |
1.1549 |
0.0024 |
H19 |
2.9622 |
0.3451 |
0.8952 |
|
2.9584 |
-0.3759 |
0.8953 |
H20 |
2.9645 |
0.3421 |
-0.8964 |
|
2.9607 |
-0.3729 |
-0.8964 |
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 |
2.4896 |
2.5214 |
2.5214 |
3.7087 |
2.7794 |
4.8462 |
1.1005 |
1.1005 |
1.1021 |
3.4875 |
2.7803 |
2.7448 |
3.4875 |
2.7797 |
2.7453 |
5.7047 |
5.0135 |
5.0135 |
C2 |
1.5335 |
|
1.5254 |
1.5412 |
1.5413 |
2.3880 |
2.4524 |
3.7162 |
2.1856 |
2.1857 |
2.1639 |
2.1928 |
2.1921 |
2.1709 |
2.1928 |
2.1922 |
2.1711 |
4.4190 |
4.0598 |
4.0618 |
C3 |
2.4896 |
1.5254 |
| 2.4952 |
2.4938 |
1.3643 |
1.2238 |
2.3568 |
2.7455 |
2.7447 |
3.4484 |
2.7655 |
2.7439 |
3.4535 |
2.7637 |
2.7419 |
3.4525 |
3.2465 |
2.6464 |
2.6483 |
C4 |
2.5214 |
1.5412 |
2.4952 |
| 2.5215 |
2.8663 |
3.4786 |
4.2049 |
2.7731 |
3.4892 |
2.7565 |
1.0998 |
1.1025 |
1.1026 |
2.7570 |
3.4906 |
2.7718 |
4.6968 |
4.8719 |
4.3874 |
C5 |
2.5214 |
1.5413 |
2.4938 |
2.5215 |
| 2.8712 |
3.4723 |
4.2064 |
3.4892 |
2.7728 |
2.7567 |
2.7568 |
3.4907 |
2.7721 |
1.0999 |
1.1025 |
1.1026 |
4.7004 |
4.3836 |
4.8750 |
O6 |
3.7087 |
2.3880 |
1.3643 |
2.8663 |
2.8712 |
| 2.2728 |
1.4482 |
4.0128 |
4.0154 |
4.5341 |
2.5774 |
3.2231 |
3.8814 |
2.5823 |
3.2312 |
3.8849 |
2.0315 |
2.0991 |
2.0990 |
O7 |
2.7794 |
2.4524 |
1.2238 |
3.4786 |
3.4723 |
2.2728 |
| 2.6280 |
2.7372 |
2.7318 |
3.8714 |
3.8891 |
3.4510 |
4.3977 |
3.8829 |
3.4402 |
4.3929 |
3.6968 |
2.6073 |
2.6102 |
C8 |
4.8462 |
3.7162 |
2.3568 |
4.2049 |
4.2064 |
1.4482 |
2.6280 |
| 4.9874 |
4.9884 |
5.7861 |
3.8752 |
4.3415 |
5.2652 |
3.8762 |
4.3447 |
5.2663 |
1.0957 |
1.0988 |
1.0988 |
H9 |
1.1005 |
2.1856 |
2.7455 |
2.7731 |
3.4892 |
4.0128 |
2.7372 |
4.9874 |
| 1.7788 |
1.7903 |
3.7924 |
2.5766 |
3.0968 |
4.3461 |
3.7912 |
3.7625 |
5.9086 |
5.2257 |
4.9101 |
H10 |
1.1005 |
2.1857 |
2.7447 |
3.4892 |
2.7728 |
4.0154 |
2.7318 |
4.9884 |
1.7788 |
| 1.7903 |
4.3462 |
3.7917 |
3.7620 |
3.7920 |
2.5758 |
3.0972 |
5.9106 |
4.9113 |
5.2246 |
H11 |
1.1021 |
2.1639 |
3.4484 |
2.7565 |
2.7567 |
4.5341 |
3.8714 |
5.7861 |
1.7903 |
1.7903 |
| 3.7613 |
3.1274 |
2.5190 |
3.7617 |
3.1271 |
2.5198 |
6.5635 |
6.0004 |
6.0010 |
H12 |
3.4875 |
2.1928 |
2.7655 |
1.0998 |
2.7568 |
2.5774 |
3.8891 |
3.8752 |
3.7924 |
4.3462 |
3.7613 |
| 1.7888 |
1.7893 |
2.5345 |
3.7717 |
3.1144 |
4.1225 |
4.6738 |
4.1652 |
H13 |
2.7803 |
2.1921 |
2.7439 |
1.1025 |
3.4907 |
3.2231 |
3.4510 |
4.3415 |
2.5766 |
3.7917 |
3.1274 |
1.7888 |
| 1.7850 |
3.7717 |
4.3503 |
3.7875 |
4.9086 |
5.0763 |
4.2422 |
H14 |
2.7448 |
2.1709 |
3.4535 |
1.1026 |
2.7721 |
3.8814 |
4.3977 |
5.2652 |
3.0968 |
3.7620 |
2.5190 |
1.7893 |
1.7850 |
| 3.1155 |
3.7875 |
2.5651 |
5.7164 |
5.8887 |
5.4882 |
H15 |
3.4875 |
2.1928 |
2.7637 |
2.7570 |
1.0999 |
2.5823 |
3.8829 |
3.8762 |
4.3461 |
3.7920 |
3.7617 |
2.5345 |
3.7717 |
3.1155 |
| 1.7889 |
1.7893 |
4.1259 |
4.1588 |
4.6778 |
H16 |
2.7797 |
2.1922 |
2.7419 |
3.4906 |
1.1025 |
3.2312 |
3.4402 |
4.3447 |
3.7912 |
2.5758 |
3.1271 |
3.7717 |
4.3503 |
3.7875 |
1.7889 |
| 1.7850 |
4.9151 |
4.2399 |
5.0786 |
H17 |
2.7453 |
2.1711 |
3.4525 |
2.7718 |
1.1026 |
3.8849 |
4.3929 |
5.2663 |
3.7625 |
3.0972 |
2.5198 |
3.1144 |
3.7875 |
2.5651 |
1.7893 |
1.7850 |
| 5.7191 |
5.4843 |
5.8918 |
H18 |
5.7047 |
4.4190 |
3.2465 |
4.6968 |
4.7004 |
2.0315 |
3.6968 |
1.0957 |
5.9086 |
5.9106 |
6.5635 |
4.1225 |
4.9086 |
5.7164 |
4.1259 |
4.9151 |
5.7191 |
| 1.8083 |
1.8082 |
H19 |
5.0135 |
4.0598 |
2.6464 |
4.8719 |
4.3836 |
2.0991 |
2.6073 |
1.0988 |
5.2257 |
4.9113 |
6.0004 |
4.6738 |
5.0763 |
5.8887 |
4.1588 |
4.2399 |
5.4843 |
1.8083 |
| 1.7917 |
H20 |
5.0135 |
4.0618 |
2.6483 |
4.3874 |
4.8750 |
2.0990 |
2.6102 |
1.0988 |
4.9101 |
5.2246 |
6.0010 |
4.1652 |
4.2422 |
5.4882 |
4.6778 |
5.0786 |
5.8918 |
1.8082 |
1.7917 |
|
Maximum atom distance is 6.5635Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
108.955 |
|
C1 |
C2 |
C4 |
110.179 |
C1 |
C2 |
C5 |
110.169 |
|
C2 |
C3 |
O6 |
111.337 |
C2 |
C3 |
O7 |
125.907 |
|
C3 |
C2 |
C4 |
108.916 |
C3 |
C2 |
C5 |
108.817 |
|
C3 |
O6 |
C8 |
113.819 |
C4 |
C2 |
C5 |
109.772 |
|
O6 |
C3 |
O7 |
122.756 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H9 |
111.084 |
|
C2 |
C1 |
H10 |
111.088 |
C2 |
C1 |
H11 |
109.282 |
|
C2 |
C4 |
H12 |
111.153 |
C2 |
C4 |
H13 |
110.944 |
|
C2 |
C4 |
H14 |
109.279 |
C2 |
C5 |
H15 |
111.141 |
|
C2 |
C5 |
H16 |
110.940 |
C2 |
C5 |
H17 |
109.285 |
|
O6 |
C8 |
H18 |
105.141 |
O6 |
C8 |
H19 |
110.246 |
|
O6 |
C8 |
H20 |
110.242 |
H9 |
C1 |
H10 |
107.837 |
|
H9 |
C1 |
H11 |
108.738 |
H10 |
C1 |
H11 |
108.748 |
|
H12 |
C4 |
H13 |
108.626 |
H12 |
C4 |
H14 |
108.666 |
|
H13 |
C4 |
H14 |
108.093 |
H15 |
C5 |
H16 |
108.635 |
|
H15 |
C5 |
H17 |
108.663 |
H16 |
C5 |
H17 |
108.098 |
|
H18 |
C8 |
H19 |
110.971 |
H18 |
C8 |
H20 |
110.964 |
|
H19 |
C8 |
H20 |
109.229 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.