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All results from a given calculation for C5H10 (Cyclopropane, 1,1-dimethyl-)

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 C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-195.920309
Energy at 298.15K 
HF Energy-195.148798
Nuclear repulsion energy184.787519
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
0.20584 0.17389 0.12739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.151
C2 0.756 0.000 -1.151
C3 -0.756 0.000 -1.151
C4 0.000 1.272 0.968
C5 0.000 -1.272 0.968
H6 1.263 0.908 -1.444
H7 1.263 -0.908 -1.444
H8 -1.263 -0.908 -1.444
H9 -1.263 0.908 -1.444
H10 -0.882 1.322 1.606
H11 -0.882 -1.322 1.606
H12 0.882 -1.322 1.606
H13 0.882 1.322 1.606
H14 0.000 2.148 0.322
H15 0.000 -2.148 0.322

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C11.50571.50571.51111.51112.22802.22802.22802.22802.15462.15462.15462.15462.15522.1552
C21.50571.51212.58392.58391.08021.08022.23302.23303.46883.46883.06003.06002.71212.7121
C31.50571.51212.58392.58392.23302.23301.08021.08023.06003.06003.46883.46882.71212.7121
C41.51112.58392.58392.54342.74643.48723.48722.74641.09032.81312.81311.09031.08903.4807
C51.51112.58392.58392.54343.48722.74642.74643.48722.81311.09031.09032.81313.48071.0890
H62.22801.08022.23302.74643.48721.81553.11062.52593.75194.34473.79723.10142.50043.7487
H72.22801.08022.23303.48722.74641.81552.52593.11064.34473.75193.10143.79723.74872.5004
H82.22802.23301.08023.48722.74643.11062.52591.81553.79723.10143.75194.34473.74872.5004
H92.22802.23301.08022.74643.48722.52593.11061.81553.10143.79724.34473.75192.50043.7487
H102.15463.46883.06001.09032.81313.75194.34473.79723.10142.64403.17891.76491.76393.8043
H112.15463.46883.06002.81311.09034.34473.75193.10143.79722.64401.76493.17893.80431.7639
H122.15463.06003.46882.81311.09033.79723.10143.75194.34473.17891.76492.64403.80431.7639
H132.15463.06003.46881.09032.81313.10143.79724.34473.75191.76493.17892.64401.76393.8043
H142.15522.71212.71211.08903.48072.50043.74873.74872.50041.76393.80433.80431.76394.2970
H152.15522.71212.71213.48071.08903.74872.50042.50043.74873.80431.76391.76393.80434.2970

picture of Cyclopropane, 1,1-dimethyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 59.859 C1 C2 H6 118.054
C1 C2 H7 118.054 C1 C3 C2 59.859
C1 C3 H8 118.054 C1 C3 H9 118.054
C1 C4 H10 110.799 C1 C4 H13 110.799
C1 C4 H14 110.928 C1 C5 H11 110.799
C1 C5 H12 110.799 C1 C5 H15 110.928
C2 C1 C3 60.282 C2 C1 C4 117.848
C2 C1 C5 117.848 C2 C3 H8 117.985
C2 C3 H9 117.985 C3 C1 C4 117.848
C3 C1 C5 117.848 C3 C2 H6 117.985
C3 C2 H7 117.985 C4 C1 C5 114.611
H6 C2 H7 114.351 H8 C3 H9 114.351
H10 C4 H13 108.061 H10 C4 H14 108.069
H11 C5 H12 108.061 H11 C5 H15 108.069
H12 C5 H15 108.069 H13 C4 H14 108.069
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability