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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 energy263.487156
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**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
0.23312 0.11530 0.08586

See section I.F.4 to change rotational constant units
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
C11.08801.08761.08721.50772.15782.40872.38903.55114.29294.13713.50893.88684.3879
H21.08801.77291.77612.14032.48923.34642.66294.01164.67574.48884.31704.74395.2065
H31.08761.77291.77462.13672.48792.66853.32584.32535.16724.81464.00124.40984.7262
H41.08721.77611.77462.12663.04932.64872.62133.70574.24284.51503.54233.60414.5294
C51.50772.14032.13672.12661.10071.41981.40812.23923.16732.69112.30352.99353.0937
H62.15782.48922.48793.04931.10072.05762.06072.68963.71272.69432.90363.80313.4072
O72.40873.34642.66852.64871.41982.05762.26982.32523.23292.86471.42242.06722.0693
O82.38902.66293.32582.62131.40812.06072.26981.41582.04332.08062.30462.83873.2168
C93.55114.01164.32533.70572.23922.68962.32521.41581.08681.09531.53482.18532.1994
H104.29294.67575.16724.24283.16733.71273.23292.04331.08681.77702.21052.41632.8252
H114.13714.48884.81464.51502.69112.69432.86472.08061.09531.77702.18383.04792.3976
C123.50894.31704.00123.54232.30352.90361.42242.30461.53482.21052.18381.09171.0900
H133.88684.74394.40983.60412.99353.80312.06722.83872.18532.41633.04791.09171.7738
H144.38795.20654.72624.52943.09373.40722.06933.21682.19942.82522.39761.09001.7738

picture of 1,3-Dioxolane, 2-methyl- state 1 conformation 1
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