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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
B1B95/STO-3G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.9327 |
1.1525 |
-0.0014 |
|
-1.9443 |
-1.1328 |
-0.0015 |
C2 |
-0.9996 |
-0.0845 |
-0.0000 |
|
-0.9987 |
0.0946 |
-0.0001 |
C3 |
0.4876 |
0.4149 |
-0.0004 |
|
0.4834 |
-0.4198 |
-0.0004 |
C4 |
-1.2405 |
-0.9466 |
-1.2699 |
|
-1.2308 |
0.9591 |
-1.2698 |
C5 |
-1.2404 |
-0.9435 |
1.2719 |
|
-1.2308 |
0.9560 |
1.2719 |
O6 |
1.3567 |
-0.7081 |
-0.0002 |
|
1.3638 |
0.6944 |
-0.0002 |
O7 |
0.8934 |
1.5892 |
-0.0002 |
|
0.8772 |
-1.5981 |
-0.0003 |
C8 |
2.7515 |
-0.2591 |
0.0000 |
|
2.7540 |
0.2312 |
0.0001 |
H9 |
-1.7540 |
1.7680 |
-0.8911 |
|
-1.7718 |
-1.7500 |
-0.8913 |
H10 |
-1.7534 |
1.7703 |
0.8865 |
|
-1.7713 |
-1.7525 |
0.8864 |
H11 |
-2.9817 |
0.8324 |
-0.0007 |
|
-2.9900 |
-0.8021 |
-0.0008 |
H12 |
-0.5461 |
-1.7952 |
-1.2902 |
|
-0.5279 |
1.8007 |
-1.2901 |
H13 |
-1.0919 |
-0.3498 |
-2.1783 |
|
-1.0882 |
0.3609 |
-2.1783 |
H14 |
-2.2678 |
-1.3318 |
-1.2722 |
|
-2.2542 |
1.3548 |
-1.2722 |
H15 |
-0.5460 |
-1.7921 |
1.2942 |
|
-0.5279 |
1.7975 |
1.2942 |
H16 |
-1.0917 |
-0.3445 |
2.1789 |
|
-1.0882 |
0.3555 |
2.1789 |
H17 |
-2.2677 |
-1.3288 |
1.2753 |
|
-2.2542 |
1.3516 |
1.2753 |
H18 |
3.3713 |
-1.1706 |
0.0046 |
|
3.3830 |
1.1364 |
0.0047 |
H19 |
2.9854 |
0.3495 |
0.8930 |
|
2.9816 |
-0.3798 |
0.8930 |
H20 |
2.9879 |
0.3421 |
-0.8972 |
|
2.9843 |
-0.3723 |
-0.8972 |
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 |
|
1.5495 |
2.5302 |
2.5483 |
2.5483 |
3.7792 |
2.8597 |
4.8923 |
1.0965 |
1.0965 |
1.0968 |
3.5032 |
2.7754 |
2.8105 |
3.5032 |
2.7753 |
2.8105 |
5.7905 |
5.0628 |
5.0668 |
C2 |
1.5495 |
|
1.5688 |
1.5536 |
1.5536 |
2.4374 |
2.5267 |
3.7551 |
2.1897 |
2.1896 |
2.1839 |
2.1901 |
2.1963 |
2.1869 |
2.1901 |
2.1963 |
2.1870 |
4.5038 |
4.1068 |
4.1094 |
C3 |
2.5302 |
1.5688 |
| 2.5400 |
2.5397 |
1.4200 |
1.2424 |
2.3621 |
2.7657 |
2.7651 |
3.4944 |
2.7598 |
2.7969 |
3.5016 |
2.7596 |
2.7965 |
3.5014 |
3.2908 |
2.6535 |
2.6573 |
C4 |
2.5483 |
1.5536 |
2.5400 |
| 2.5417 |
2.9007 |
3.5490 |
4.2452 |
2.7885 |
3.5063 |
2.7941 |
1.0967 |
1.0971 |
1.0972 |
2.7877 |
3.5041 |
2.7711 |
4.7899 |
4.9209 |
4.4361 |
C5 |
2.5483 |
1.5536 |
2.5397 |
2.5417 |
| 2.9015 |
3.5477 |
4.2452 |
3.5064 |
2.7887 |
2.7938 |
2.7877 |
3.5041 |
2.7710 |
1.0967 |
1.0971 |
1.0972 |
4.7881 |
4.4354 |
4.9231 |
O6 |
3.7792 |
2.4374 |
1.4200 |
2.9007 |
2.9015 |
| 2.3436 |
1.4653 |
4.0744 |
4.0745 |
4.6038 |
2.5429 |
3.2966 |
3.8915 |
2.5438 |
3.2978 |
3.8921 |
2.0670 |
2.1375 |
2.1374 |
O7 |
2.8597 |
2.5267 |
1.2424 |
3.5490 |
3.5477 |
2.3436 |
| 2.6208 |
2.7990 |
2.7972 |
3.9484 |
3.8974 |
3.5277 |
4.4881 |
3.8962 |
3.5254 |
4.4871 |
3.7089 |
2.5905 |
2.5975 |
C8 |
4.8923 |
3.7551 |
2.3621 |
4.2452 |
4.2452 |
1.4653 |
2.6208 |
| 5.0202 |
5.0198 |
5.8362 |
3.8598 |
4.4187 |
5.2880 |
3.8599 |
4.4187 |
5.2880 |
1.1022 |
1.1056 |
1.1056 |
H9 |
1.0965 |
2.1897 |
2.7657 |
2.7885 |
3.5064 |
4.0744 |
2.7990 |
5.0202 |
| 1.7776 |
1.7820 |
3.7834 |
2.5651 |
3.1651 |
4.3484 |
3.7850 |
3.8141 |
5.9755 |
5.2590 |
4.9517 |
H10 |
1.0965 |
2.1896 |
2.7651 |
3.5063 |
2.7887 |
4.0745 |
2.7972 |
5.0198 |
1.7776 |
| 1.7820 |
4.3484 |
3.7849 |
3.8142 |
3.7835 |
2.5653 |
3.1655 |
5.9740 |
4.9472 |
5.2632 |
H11 |
1.0968 |
2.1839 |
3.4944 |
2.7941 |
2.7938 |
4.6038 |
3.9484 |
5.8362 |
1.7820 |
1.7820 |
| 3.8078 |
3.1163 |
2.6096 |
3.8075 |
3.1157 |
2.6093 |
6.6613 |
6.0529 |
6.0565 |
H12 |
3.5032 |
2.1901 |
2.7598 |
1.0967 |
2.7877 |
2.5429 |
3.8974 |
3.8598 |
3.7834 |
4.3484 |
3.8078 |
| 1.7821 |
1.7831 |
2.5843 |
3.7995 |
3.1246 |
4.1729 |
4.6730 |
4.1487 |
H13 |
2.7754 |
2.1963 |
2.7969 |
1.0971 |
3.5041 |
3.2966 |
3.5277 |
4.4187 |
2.5651 |
3.7849 |
3.1163 |
1.7821 |
| 1.7800 |
3.7995 |
4.3572 |
3.7774 |
5.0358 |
5.1522 |
4.3318 |
H14 |
2.8105 |
2.1869 |
3.5016 |
1.0972 |
2.7710 |
3.8915 |
4.4881 |
5.2880 |
3.1651 |
3.8142 |
2.6096 |
1.7831 |
1.7800 |
| 3.1245 |
3.7773 |
2.5475 |
5.7841 |
5.9254 |
5.5286 |
H15 |
3.5032 |
2.1901 |
2.7596 |
2.7877 |
1.0967 |
2.5438 |
3.8962 |
3.8599 |
4.3484 |
3.7835 |
3.8075 |
2.5843 |
3.7995 |
3.1245 |
| 1.7821 |
1.7830 |
4.1707 |
4.1495 |
4.6740 |
H16 |
2.7753 |
2.1963 |
2.7965 |
3.5041 |
1.0971 |
3.2978 |
3.5254 |
4.4187 |
3.7850 |
2.5653 |
3.1157 |
3.7995 |
4.3572 |
3.7773 |
1.7821 |
| 1.7800 |
5.0327 |
4.3310 |
5.1553 |
H17 |
2.8105 |
2.1870 |
3.5014 |
2.7711 |
1.0972 |
3.8921 |
4.4871 |
5.2880 |
3.8141 |
3.1655 |
2.6093 |
3.1246 |
3.7774 |
2.5475 |
1.7830 |
1.7800 |
| 5.7826 |
5.5279 |
5.9273 |
H18 |
5.7905 |
4.5038 |
3.2908 |
4.7899 |
4.7881 |
2.0670 |
3.7089 |
1.1022 |
5.9755 |
5.9740 |
6.6613 |
4.1729 |
5.0358 |
5.7841 |
4.1707 |
5.0327 |
5.7826 |
| 1.8024 |
1.8023 |
H19 |
5.0628 |
4.1068 |
2.6535 |
4.9209 |
4.4354 |
2.1375 |
2.5905 |
1.1056 |
5.2590 |
4.9472 |
6.0529 |
4.6730 |
5.1522 |
5.9254 |
4.1495 |
4.3310 |
5.5279 |
1.8024 |
| 1.7902 |
H20 |
5.0668 |
4.1094 |
2.6573 |
4.4361 |
4.9231 |
2.1374 |
2.5975 |
1.1056 |
4.9517 |
5.2632 |
6.0565 |
4.1487 |
4.3318 |
5.5286 |
4.6740 |
5.1553 |
5.9273 |
1.8023 |
1.7902 |
|
Maximum atom distance is 6.6613Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
108.469 |
|
C1 |
C2 |
C4 |
110.418 |
C1 |
C2 |
C5 |
110.414 |
|
C2 |
C3 |
O6 |
109.174 |
C2 |
C3 |
O7 |
127.625 |
|
C3 |
C2 |
C4 |
108.872 |
C3 |
C2 |
C5 |
108.853 |
|
C3 |
O6 |
C8 |
109.891 |
C4 |
C2 |
C5 |
109.772 |
|
O6 |
C3 |
O7 |
123.201 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H9 |
110.528 |
|
C2 |
C1 |
H10 |
110.524 |
C2 |
C1 |
H11 |
110.058 |
|
C2 |
C4 |
H12 |
110.263 |
C2 |
C4 |
H13 |
110.729 |
|
C2 |
C4 |
H14 |
109.987 |
C2 |
C5 |
H15 |
110.263 |
|
C2 |
C5 |
H16 |
110.728 |
C2 |
C5 |
H17 |
109.988 |
|
O6 |
C8 |
H18 |
106.373 |
O6 |
C8 |
H19 |
111.727 |
|
O6 |
C8 |
H20 |
111.716 |
H9 |
C1 |
H10 |
108.308 |
|
H9 |
C1 |
H11 |
108.681 |
H10 |
C1 |
H11 |
108.684 |
|
H12 |
C4 |
H13 |
108.651 |
H12 |
C4 |
H14 |
108.729 |
|
H13 |
C4 |
H14 |
108.428 |
H15 |
C5 |
H16 |
108.652 |
|
H15 |
C5 |
H17 |
108.728 |
H16 |
C5 |
H17 |
108.428 |
|
H18 |
C8 |
H19 |
109.446 |
H18 |
C8 |
H20 |
109.436 |
|
H19 |
C8 |
H20 |
108.111 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.