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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
B3PW91/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.9304 |
1.1140 |
-0.0003 |
|
-1.9188 |
-1.1338 |
-0.0003 |
| C2 |
-0.9840 |
-0.0903 |
-0.0000 |
|
-0.9848 |
0.0801 |
-0.0000 |
| C3 |
0.4465 |
0.4198 |
-0.0001 |
|
0.4508 |
-0.4152 |
-0.0001 |
| C4 |
-1.1892 |
-0.9557 |
-1.2612 |
|
-1.1989 |
0.9434 |
-1.2612 |
| C5 |
-1.1892 |
-0.9550 |
1.2617 |
|
-1.1989 |
0.9427 |
1.2617 |
| O6 |
1.3326 |
-0.6396 |
-0.0001 |
|
1.3260 |
0.6533 |
-0.0001 |
| O7 |
0.8230 |
1.5866 |
-0.0000 |
|
0.8393 |
-1.5780 |
-0.0001 |
| C8 |
2.7513 |
-0.2516 |
0.0001 |
|
2.7486 |
0.2799 |
0.0001 |
| H9 |
-1.7604 |
1.7348 |
-0.8863 |
|
-1.7424 |
-1.7528 |
-0.8863 |
| H10 |
-1.7603 |
1.7353 |
0.8852 |
|
-1.7423 |
-1.7533 |
0.8852 |
| H11 |
-2.9704 |
0.7683 |
-0.0002 |
|
-2.9623 |
-0.7988 |
-0.0002 |
| H12 |
-0.4671 |
-1.7769 |
-1.2717 |
|
-0.4854 |
1.7720 |
-1.2717 |
| H13 |
-1.0565 |
-0.3532 |
-2.1683 |
|
-1.0601 |
0.3423 |
-2.1683 |
| H14 |
-2.2062 |
-1.3659 |
-1.2620 |
|
-2.2202 |
1.3431 |
-1.2620 |
| H15 |
-0.4671 |
-1.7762 |
1.2727 |
|
-0.4854 |
1.7712 |
1.2727 |
| H16 |
-1.0566 |
-0.3519 |
2.1684 |
|
-1.0601 |
0.3410 |
2.1684 |
| H17 |
-2.2062 |
-1.3652 |
1.2627 |
|
-2.2202 |
1.3424 |
1.2627 |
| H18 |
3.2986 |
-1.1939 |
0.0065 |
|
3.2862 |
1.2278 |
0.0065 |
| H19 |
2.9866 |
0.3462 |
0.8850 |
|
2.9900 |
-0.3154 |
0.8850 |
| H20 |
2.9897 |
0.3353 |
-0.8913 |
|
2.9930 |
-0.3045 |
-0.8913 |
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 |
2.4762 |
2.5344 |
2.5344 |
3.7043 |
2.7936 |
4.8768 |
1.0951 |
1.0951 |
1.0959 |
3.4806 |
2.7597 |
2.7960 |
3.4806 |
2.7597 |
2.7960 |
5.7157 |
5.0547 |
5.0604 |
| C2 |
1.5317 |
|
1.5187 |
1.5433 |
1.5433 |
2.3808 |
2.4651 |
3.7387 |
2.1724 |
2.1723 |
2.1640 |
2.1746 |
2.1853 |
2.1711 |
2.1747 |
2.1853 |
2.1711 |
4.4225 |
4.0914 |
4.0946 |
| C3 |
2.4762 |
1.5187 |
| 2.4815 |
2.4815 |
1.3811 |
1.2259 |
2.4006 |
2.7175 |
2.7174 |
3.4346 |
2.6977 |
2.7491 |
3.4378 |
2.6976 |
2.7491 |
3.4378 |
3.2770 |
2.6909 |
2.6962 |
| C4 |
2.5344 |
1.5433 |
2.4815 |
| 2.5229 |
2.8372 |
3.4789 |
4.1969 |
2.7759 |
3.4893 |
2.7812 |
1.0935 |
1.0970 |
1.0967 |
2.7596 |
3.4849 |
2.7518 |
4.6695 |
4.8722 |
4.3894 |
| C5 |
2.5344 |
1.5433 |
2.4815 |
2.5229 |
| 2.8374 |
3.4786 |
4.1969 |
3.4893 |
2.7759 |
2.7811 |
2.7596 |
3.4849 |
2.7518 |
1.0935 |
1.0970 |
1.0967 |
4.6661 |
4.3900 |
4.8748 |
| O6 |
3.7043 |
2.3808 |
1.3811 |
2.8372 |
2.8374 |
| 2.2837 |
1.4708 |
3.9987 |
3.9987 |
4.5274 |
2.4799 |
3.2390 |
3.8267 |
2.4801 |
3.2393 |
3.8268 |
2.0427 |
2.1192 |
2.1191 |
| O7 |
2.7936 |
2.4651 |
1.2259 |
3.4789 |
3.4786 |
2.2837 |
| 2.6641 |
2.7352 |
2.7348 |
3.8806 |
3.8203 |
3.4636 |
4.4143 |
3.8200 |
3.4630 |
4.4140 |
3.7228 |
2.6463 |
2.6560 |
| C8 |
4.8768 |
3.7387 |
2.4006 |
4.1969 |
4.1969 |
1.4708 |
2.6641 |
| 5.0087 |
5.0086 |
5.8118 |
3.7818 |
4.3831 |
5.2356 |
3.7818 |
4.3831 |
5.2356 |
1.0897 |
1.0936 |
1.0936 |
| H9 |
1.0951 |
2.1724 |
2.7175 |
2.7759 |
3.4893 |
3.9987 |
2.7352 |
5.0087 |
| 1.7715 |
1.7842 |
3.7620 |
2.5492 |
3.1550 |
4.3198 |
3.7657 |
3.7983 |
5.9133 |
5.2535 |
4.9520 |
| H10 |
1.0951 |
2.1723 |
2.7174 |
3.4893 |
2.7759 |
3.9987 |
2.7348 |
5.0086 |
1.7715 |
| 1.7842 |
4.3197 |
3.7657 |
3.7983 |
3.7620 |
2.5491 |
3.1551 |
5.9114 |
4.9460 |
5.2610 |
| H11 |
1.0959 |
2.1640 |
3.4346 |
2.7812 |
2.7811 |
4.5274 |
3.8806 |
5.8118 |
1.7842 |
1.7842 |
| 3.7896 |
3.1018 |
2.5944 |
3.7895 |
3.1016 |
2.5943 |
6.5689 |
6.0372 |
6.0419 |
| H12 |
3.4806 |
2.1746 |
2.6977 |
1.0935 |
2.7596 |
2.4799 |
3.8203 |
3.7818 |
3.7620 |
4.3197 |
3.7896 |
| 1.7827 |
1.7870 |
2.5445 |
3.7699 |
3.1012 |
4.0193 |
4.5921 |
4.0689 |
| H13 |
2.7597 |
2.1853 |
2.7491 |
1.0970 |
3.4849 |
3.2390 |
3.4636 |
4.3831 |
2.5492 |
3.7657 |
3.1018 |
1.7827 |
| 1.7801 |
3.7699 |
4.3366 |
3.7573 |
4.9400 |
5.1146 |
4.2985 |
| H14 |
2.7960 |
2.1711 |
3.4378 |
1.0967 |
2.7518 |
3.8267 |
4.4143 |
5.2356 |
3.1550 |
3.7983 |
2.5944 |
1.7870 |
1.7801 |
| 3.1012 |
3.7573 |
2.5247 |
5.6517 |
5.8742 |
5.4799 |
| H15 |
3.4806 |
2.1747 |
2.6976 |
2.7596 |
1.0935 |
2.4801 |
3.8200 |
3.7818 |
4.3198 |
3.7620 |
3.7895 |
2.5445 |
3.7699 |
3.1012 |
| 1.7827 |
1.7870 |
4.0154 |
4.0722 |
4.5925 |
| H16 |
2.7597 |
2.1853 |
2.7491 |
3.4849 |
1.0970 |
3.2393 |
3.4630 |
4.3831 |
3.7657 |
2.5491 |
3.1016 |
3.7699 |
4.3366 |
3.7573 |
1.7827 |
| 1.7801 |
4.9346 |
4.2991 |
5.1192 |
| H17 |
2.7960 |
2.1711 |
3.4378 |
2.7518 |
1.0967 |
3.8268 |
4.4140 |
5.2356 |
3.7983 |
3.1551 |
2.5943 |
3.1012 |
3.7573 |
2.5247 |
1.7870 |
1.7801 |
| 5.6490 |
5.4806 |
5.8762 |
| H18 |
5.7157 |
4.4225 |
3.2770 |
4.6695 |
4.6661 |
2.0427 |
3.7228 |
1.0897 |
5.9133 |
5.9114 |
6.5689 |
4.0193 |
4.9400 |
5.6517 |
4.0154 |
4.9346 |
5.6490 |
| 1.8002 |
1.8000 |
| H19 |
5.0547 |
4.0914 |
2.6909 |
4.8722 |
4.3900 |
2.1192 |
2.6463 |
1.0936 |
5.2535 |
4.9460 |
6.0372 |
4.5921 |
5.1146 |
5.8742 |
4.0722 |
4.2991 |
5.4806 |
1.8002 |
| 1.7764 |
| H20 |
5.0604 |
4.0946 |
2.6962 |
4.3894 |
4.8748 |
2.1191 |
2.6560 |
1.0936 |
4.9520 |
5.2610 |
6.0419 |
4.0689 |
4.2985 |
5.4799 |
4.5925 |
5.1192 |
5.8762 |
1.8000 |
1.7764 |
|
Maximum atom distance is 6.5689Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
108.536 |
|
C1 |
C2 |
C4 |
111.014 |
|
C1 |
C2 |
C5 |
111.011 |
|
C2 |
C3 |
O6 |
110.283 |
|
C2 |
C3 |
O7 |
127.512 |
|
C3 |
C2 |
C4 |
108.273 |
|
C3 |
C2 |
C5 |
108.270 |
|
C3 |
O6 |
C8 |
114.616 |
|
C4 |
C2 |
C5 |
109.648 |
|
O6 |
C3 |
O7 |
122.206 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H9 |
110.485 |
|
C2 |
C1 |
H10 |
110.484 |
|
C2 |
C1 |
H11 |
109.774 |
|
C2 |
C4 |
H12 |
109.949 |
|
C2 |
C4 |
H13 |
110.588 |
|
C2 |
C4 |
H14 |
109.490 |
|
C2 |
C5 |
H15 |
109.948 |
|
C2 |
C5 |
H16 |
110.586 |
|
C2 |
C5 |
H17 |
109.490 |
|
O6 |
C8 |
H18 |
104.857 |
|
O6 |
C8 |
H19 |
110.601 |
|
O6 |
C8 |
H20 |
110.596 |
|
H9 |
C1 |
H10 |
107.970 |
|
H9 |
C1 |
H11 |
109.042 |
|
H10 |
C1 |
H11 |
109.043 |
|
H12 |
C4 |
H13 |
108.947 |
|
H12 |
C4 |
H14 |
109.359 |
|
H13 |
C4 |
H14 |
108.479 |
|
H15 |
C5 |
H16 |
108.948 |
|
H15 |
C5 |
H17 |
109.359 |
|
H16 |
C5 |
H17 |
108.480 |
|
H18 |
C8 |
H19 |
111.088 |
|
H18 |
C8 |
H20 |
111.066 |
|
H19 |
C8 |
H20 |
108.619 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.