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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
CISD/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.9369 |
1.1124 |
-0.0010 |
|
-1.9487 |
-1.0917 |
-0.0010 |
C2 |
-0.9819 |
-0.0954 |
-0.0000 |
|
-0.9808 |
0.1059 |
-0.0000 |
C3 |
0.4545 |
0.4099 |
-0.0002 |
|
0.4501 |
-0.4147 |
-0.0002 |
C4 |
-1.2082 |
-0.9573 |
-1.2655 |
|
-1.1979 |
0.9701 |
-1.2655 |
C5 |
-1.2083 |
-0.9553 |
1.2669 |
|
-1.1981 |
0.9681 |
1.2669 |
O6 |
1.3645 |
-0.6129 |
-0.0003 |
|
1.3710 |
0.5983 |
-0.0003 |
O7 |
0.8097 |
1.5875 |
-0.0001 |
|
0.7927 |
-1.5960 |
-0.0001 |
C8 |
2.7836 |
-0.2587 |
0.0001 |
|
2.7862 |
0.2290 |
0.0001 |
H9 |
-1.7805 |
1.7349 |
-0.8827 |
|
-1.7989 |
-1.7158 |
-0.8827 |
H10 |
-1.7805 |
1.7363 |
0.8797 |
|
-1.7990 |
-1.7172 |
0.8797 |
H11 |
-2.9702 |
0.7582 |
-0.0008 |
|
-2.9782 |
-0.7264 |
-0.0008 |
H12 |
-0.5465 |
-1.8227 |
-1.2695 |
|
-0.5270 |
1.8285 |
-1.2695 |
H13 |
-1.0257 |
-0.3733 |
-2.1712 |
|
-1.0217 |
0.3843 |
-2.1712 |
H14 |
-2.2440 |
-1.3036 |
-1.2873 |
|
-2.2300 |
1.3275 |
-1.2874 |
H15 |
-0.5466 |
-1.8207 |
1.2723 |
|
-0.5271 |
1.8264 |
1.2723 |
H16 |
-1.0259 |
-0.3698 |
2.1716 |
|
-1.0219 |
0.3808 |
2.1716 |
H17 |
-2.2441 |
-1.3016 |
1.2892 |
|
-2.2301 |
1.3255 |
1.2892 |
H18 |
3.3047 |
-1.2094 |
0.0034 |
|
3.3174 |
1.1741 |
0.0034 |
H19 |
3.0239 |
0.3235 |
0.8868 |
|
3.0202 |
-0.3557 |
0.8868 |
H20 |
3.0256 |
0.3181 |
-0.8897 |
|
3.0220 |
-0.3503 |
-0.8897 |
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 |
|
1.5398 |
2.4925 |
2.5325 |
2.5325 |
3.7251 |
2.7874 |
4.9156 |
1.0906 |
1.0906 |
1.0923 |
3.4868 |
2.7834 |
2.7543 |
3.4868 |
2.7834 |
2.7543 |
5.7329 |
5.1010 |
5.1037 |
C2 |
1.5398 |
|
1.5227 |
1.5477 |
1.5478 |
2.4028 |
2.4580 |
3.7690 |
2.1833 |
2.1833 |
2.1638 |
2.1875 |
2.1893 |
2.1702 |
2.1875 |
2.1894 |
2.1703 |
4.4290 |
4.1241 |
4.1258 |
C3 |
2.4925 |
1.5227 |
| 2.4970 |
2.4968 |
1.3690 |
1.2300 |
2.4232 |
2.7440 |
2.7439 |
3.4424 |
2.7565 |
2.7419 |
3.4460 |
2.7562 |
2.7416 |
3.4459 |
3.2781 |
2.7195 |
2.7222 |
C4 |
2.5325 |
1.5477 |
2.4970 |
| 2.5324 |
2.8876 |
3.4855 |
4.2455 |
2.7788 |
3.4907 |
2.7653 |
1.0895 |
1.0930 |
1.0924 |
2.7611 |
3.4917 |
2.7781 |
4.6947 |
4.9177 |
4.4377 |
C5 |
2.5325 |
1.5478 |
2.4968 |
2.5324 |
| 2.8883 |
3.4847 |
4.2456 |
3.4907 |
2.7788 |
2.7654 |
2.7612 |
3.4918 |
2.7782 |
1.0895 |
1.0930 |
1.0924 |
4.6935 |
4.4375 |
4.9192 |
O6 |
3.7251 |
2.4028 |
1.3690 |
2.8876 |
2.8883 |
| 2.2692 |
1.4626 |
4.0226 |
4.0230 |
4.5464 |
2.5936 |
3.2378 |
3.8929 |
2.5943 |
3.2389 |
3.8935 |
2.0299 |
2.1017 |
2.1017 |
O7 |
2.7874 |
2.4580 |
1.2300 |
3.4855 |
3.4847 |
2.2692 |
| 2.7027 |
2.7404 |
2.7397 |
3.8699 |
3.8833 |
3.4536 |
4.3978 |
3.8826 |
3.4521 |
4.3972 |
3.7480 |
2.6994 |
2.7042 |
C8 |
4.9156 |
3.7690 |
2.4232 |
4.2455 |
4.2456 |
1.4626 |
2.7027 |
| 5.0581 |
5.0582 |
5.8430 |
3.8920 |
4.3862 |
5.2940 |
3.8921 |
4.3864 |
5.2941 |
1.0841 |
1.0876 |
1.0876 |
H9 |
1.0906 |
2.1833 |
2.7440 |
2.7788 |
3.4907 |
4.0226 |
2.7404 |
5.0581 |
| 1.7625 |
1.7741 |
3.7854 |
2.5835 |
3.1001 |
4.3369 |
3.7853 |
3.7620 |
5.9425 |
5.3108 |
5.0106 |
H10 |
1.0906 |
2.1833 |
2.7439 |
3.4907 |
2.7788 |
4.0230 |
2.7397 |
5.0582 |
1.7625 |
| 1.7741 |
4.3369 |
3.7853 |
3.7619 |
3.7853 |
2.5834 |
3.1002 |
5.9418 |
5.0078 |
5.3142 |
H11 |
1.0923 |
2.1638 |
3.4424 |
2.7653 |
2.7654 |
4.5464 |
3.8699 |
5.8430 |
1.7741 |
1.7741 |
| 3.7610 |
3.1260 |
2.5364 |
3.7611 |
3.1261 |
2.5365 |
6.5762 |
6.0750 |
6.0773 |
H12 |
3.4868 |
2.1875 |
2.7565 |
1.0895 |
2.7612 |
2.5936 |
3.8833 |
3.8920 |
3.7854 |
4.3369 |
3.7610 |
| 1.7730 |
1.7752 |
2.5419 |
3.7660 |
3.1146 |
4.1023 |
4.6908 |
4.1818 |
H13 |
2.7834 |
2.1893 |
2.7419 |
1.0930 |
3.4918 |
3.2378 |
3.4536 |
4.3862 |
2.5835 |
3.7853 |
3.1260 |
1.7730 |
| 1.7694 |
3.7660 |
4.3428 |
3.7842 |
4.9174 |
5.1221 |
4.3051 |
H14 |
2.7543 |
2.1702 |
3.4460 |
1.0924 |
2.7782 |
3.8929 |
4.3978 |
5.2940 |
3.1001 |
3.7619 |
2.5364 |
1.7752 |
1.7694 |
| 3.1146 |
3.7842 |
2.5765 |
5.6977 |
5.9266 |
5.5278 |
H15 |
3.4868 |
2.1875 |
2.7562 |
2.7611 |
1.0895 |
2.5943 |
3.8826 |
3.8921 |
4.3369 |
3.7853 |
3.7611 |
2.5419 |
3.7660 |
3.1146 |
| 1.7730 |
1.7752 |
4.1008 |
4.1826 |
4.6914 |
H16 |
2.7834 |
2.1894 |
2.7416 |
3.4917 |
1.0930 |
3.2389 |
3.4521 |
4.3864 |
3.7853 |
2.5834 |
3.1261 |
3.7660 |
4.3428 |
3.7842 |
1.7730 |
| 1.7694 |
4.9153 |
4.3049 |
5.1244 |
H17 |
2.7543 |
2.1703 |
3.4459 |
2.7781 |
1.0924 |
3.8935 |
4.3972 |
5.2941 |
3.7620 |
3.1002 |
2.5365 |
3.1146 |
3.7842 |
2.5765 |
1.7752 |
1.7694 |
| 5.6966 |
5.5276 |
5.9280 |
H18 |
5.7329 |
4.4290 |
3.2781 |
4.6947 |
4.6935 |
2.0299 |
3.7480 |
1.0841 |
5.9425 |
5.9418 |
6.5762 |
4.1023 |
4.9174 |
5.6977 |
4.1008 |
4.9153 |
5.6966 |
| 1.7913 |
1.7913 |
H19 |
5.1010 |
4.1241 |
2.7195 |
4.9177 |
4.4375 |
2.1017 |
2.6994 |
1.0876 |
5.3108 |
5.0078 |
6.0750 |
4.6908 |
5.1221 |
5.9266 |
4.1826 |
4.3049 |
5.5276 |
1.7913 |
| 1.7765 |
H20 |
5.1037 |
4.1258 |
2.7222 |
4.4377 |
4.9192 |
2.1017 |
2.7042 |
1.0876 |
5.0106 |
5.3142 |
6.0773 |
4.1818 |
4.3051 |
5.5278 |
4.6914 |
5.1244 |
5.9280 |
1.7913 |
1.7765 |
|
Maximum atom distance is 6.5762Å
between atoms H11 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
108.953 |
|
C1 |
C2 |
C4 |
110.217 |
C1 |
C2 |
C5 |
110.216 |
|
C2 |
C3 |
O6 |
112.280 |
C2 |
C3 |
O7 |
126.168 |
|
C3 |
C2 |
C4 |
108.824 |
C3 |
C2 |
C5 |
108.809 |
|
C3 |
O6 |
C8 |
117.647 |
C4 |
C2 |
C5 |
109.786 |
|
O6 |
C3 |
O7 |
121.553 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H9 |
111.053 |
|
C2 |
C1 |
H10 |
111.054 |
C2 |
C1 |
H11 |
109.411 |
|
C2 |
C4 |
H12 |
110.891 |
C2 |
C4 |
H13 |
110.831 |
|
C2 |
C4 |
H14 |
109.363 |
C2 |
C5 |
H15 |
110.888 |
|
C2 |
C5 |
H16 |
110.829 |
C2 |
C5 |
H17 |
109.363 |
|
O6 |
C8 |
H18 |
104.717 |
O6 |
C8 |
H19 |
110.132 |
|
O6 |
C8 |
H20 |
110.126 |
H9 |
C1 |
H10 |
107.809 |
|
H9 |
C1 |
H11 |
108.723 |
H10 |
C1 |
H11 |
108.725 |
|
H12 |
C4 |
H13 |
108.659 |
H12 |
C4 |
H14 |
108.905 |
|
H13 |
C4 |
H14 |
108.128 |
H15 |
C5 |
H16 |
108.662 |
|
H15 |
C5 |
H17 |
108.904 |
H16 |
C5 |
H17 |
108.129 |
|
H18 |
C8 |
H19 |
111.143 |
H18 |
C8 |
H20 |
111.136 |
|
H19 |
C8 |
H20 |
109.507 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.