All results from a given calculation for C4H8O2 (1,3-Dioxolane, 2-methyl-)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -306.807483 |
Energy at 298.15K | |
HF Energy | -305.848570 |
Nuclear repulsion energy | 263.487156 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-2.063 |
0.013 |
-0.227 |
H2 |
-2.613 |
-0.903 |
-0.020 |
H3 |
-2.618 |
0.860 |
0.170 |
H4 |
-1.946 |
0.130 |
-1.302 |
C5 |
-0.699 |
-0.048 |
0.411 |
H6 |
-0.785 |
-0.168 |
1.502 |
O7 |
0.036 |
1.136 |
0.139 |
O8 |
0.039 |
-1.118 |
-0.130 |
C9 |
1.395 |
-0.748 |
0.039 |
H10 |
2.000 |
-1.299 |
-0.677 |
H11 |
1.746 |
-0.973 |
1.052 |
C12 |
1.364 |
0.766 |
-0.212 |
H13 |
1.551 |
1.002 |
-1.262 |
H14 |
2.081 |
1.310 |
0.403 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
O7 |
O8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C1 | | 1.0880 | 1.0876 | 1.0872 | 1.5077 | 2.1578 | 2.4087 | 2.3890 | 3.5511 | 4.2929 | 4.1371 | 3.5089 | 3.8868 | 4.3879 |
H2 | 1.0880 | | 1.7729 | 1.7761 | 2.1403 | 2.4892 | 3.3464 | 2.6629 | 4.0116 | 4.6757 | 4.4888 | 4.3170 | 4.7439 | 5.2065 | H3 | 1.0876 | 1.7729 | | 1.7746 | 2.1367 | 2.4879 | 2.6685 | 3.3258 | 4.3253 | 5.1672 | 4.8146 | 4.0012 | 4.4098 | 4.7262 | H4 | 1.0872 | 1.7761 | 1.7746 | | 2.1266 | 3.0493 | 2.6487 | 2.6213 | 3.7057 | 4.2428 | 4.5150 | 3.5423 | 3.6041 | 4.5294 | C5 | 1.5077 | 2.1403 | 2.1367 | 2.1266 | | 1.1007 | 1.4198 | 1.4081 | 2.2392 | 3.1673 | 2.6911 | 2.3035 | 2.9935 | 3.0937 | H6 | 2.1578 | 2.4892 | 2.4879 | 3.0493 | 1.1007 | | 2.0576 | 2.0607 | 2.6896 | 3.7127 | 2.6943 | 2.9036 | 3.8031 | 3.4072 | O7 | 2.4087 | 3.3464 | 2.6685 | 2.6487 | 1.4198 | 2.0576 | | 2.2698 | 2.3252 | 3.2329 | 2.8647 | 1.4224 | 2.0672 | 2.0693 | O8 | 2.3890 | 2.6629 | 3.3258 | 2.6213 | 1.4081 | 2.0607 | 2.2698 | | 1.4158 | 2.0433 | 2.0806 | 2.3046 | 2.8387 | 3.2168 | C9 | 3.5511 | 4.0116 | 4.3253 | 3.7057 | 2.2392 | 2.6896 | 2.3252 | 1.4158 | | 1.0868 | 1.0953 | 1.5348 | 2.1853 | 2.1994 | H10 | 4.2929 | 4.6757 | 5.1672 | 4.2428 | 3.1673 | 3.7127 | 3.2329 | 2.0433 | 1.0868 | | 1.7770 | 2.2105 | 2.4163 | 2.8252 | H11 | 4.1371 | 4.4888 | 4.8146 | 4.5150 | 2.6911 | 2.6943 | 2.8647 | 2.0806 | 1.0953 | 1.7770 | | 2.1838 | 3.0479 | 2.3976 | C12 | 3.5089 | 4.3170 | 4.0012 | 3.5423 | 2.3035 | 2.9036 | 1.4224 | 2.3046 | 1.5348 | 2.2105 | 2.1838 | | 1.0917 | 1.0900 | H13 | 3.8868 | 4.7439 | 4.4098 | 3.6041 | 2.9935 | 3.8031 | 2.0672 | 2.8387 | 2.1853 | 2.4163 | 3.0479 | 1.0917 | | 1.7738 | H14 | 4.3879 | 5.2065 | 4.7262 | 4.5294 | 3.0937 | 3.4072 | 2.0693 | 3.2168 | 2.1994 | 2.8252 | 2.3976 | 1.0900 | 1.7738 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H6 |
110.668 |
|
C1 |
C5 |
O7 |
110.695 |
C1 |
C5 |
O8 |
109.992 |
|
H2 |
C1 |
H3 |
109.155 |
H2 |
C1 |
H4 |
109.480 |
|
H2 |
C1 |
C5 |
110.034 |
H3 |
C1 |
H4 |
109.376 |
|
H3 |
C1 |
C5 |
109.776 |
H4 |
C1 |
C5 |
109.005 |
|
C5 |
O7 |
C12 |
108.282 |
C5 |
O8 |
C9 |
104.924 |
|
H6 |
C5 |
O7 |
108.787 |
H6 |
C5 |
O8 |
109.841 |
|
O7 |
C5 |
O8 |
106.771 |
O7 |
C12 |
C9 |
103.610 |
|
O7 |
C12 |
H13 |
109.922 |
O7 |
C12 |
H14 |
110.197 |
|
O8 |
C9 |
H10 |
108.746 |
O8 |
C9 |
H11 |
111.265 |
|
O8 |
C9 |
C12 |
102.636 |
C9 |
C12 |
H13 |
111.496 |
|
C9 |
C12 |
H14 |
112.742 |
H10 |
C9 |
H11 |
109.044 |
|
H10 |
C9 |
C12 |
113.857 |
H11 |
C9 |
C12 |
111.160 |
|
H13 |
C12 |
H14 |
108.783 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability