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All results from a given calculation for C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-235.117003
Energy at 298.15K 
HF Energy-234.188337
Nuclear repulsion energy255.545097
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
0.16678 0.10372 0.09464

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.099 0.401 0.000
C2 0.378 -1.719 0.000
C3 -0.099 -0.718 1.080
C4 -0.099 -0.718 -1.080
C5 1.207 1.189 0.000
C6 -1.297 1.340 0.000
H7 1.459 -1.847 0.000
H8 -0.084 -2.704 0.000
H9 0.544 -0.565 1.946
H10 0.544 -0.565 -1.946
H11 -1.107 -0.942 1.431
H12 -1.107 -0.942 -1.431
H13 2.071 0.523 0.000
H14 -2.231 0.778 0.000
H15 1.273 1.825 -0.884
H16 1.273 1.825 0.884
H17 -1.287 1.982 0.883
H18 -1.287 1.982 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C12.17361.55541.55541.52601.52172.73563.10572.26612.26612.20582.20582.17342.16452.16602.16602.16512.1651
C22.17361.54811.54813.02463.48791.08871.08802.26892.26892.20382.20382.80943.61153.76113.76114.15324.1532
C31.55541.54812.15992.55192.61482.20672.26091.09003.09761.09022.71442.72312.81923.49402.89662.95613.5429
C41.55541.54812.15992.55192.61482.20672.26093.09761.09002.71441.09022.72312.81922.89663.49403.54292.9561
C51.52603.02462.55192.55192.50873.04664.10222.70272.70273.45623.45621.09053.46271.09081.09082.76232.7623
C61.52173.48792.61482.61482.50874.21354.22253.28733.28732.70002.70003.46521.09022.76012.76011.09121.0912
H72.73561.08872.20672.20673.04664.21351.76552.50362.50363.07443.07442.44734.52843.78163.78164.79374.7937
H83.10571.08802.26092.26094.10224.22251.76552.95962.95962.49002.49003.88044.09104.81044.81044.91784.9178
H92.26612.26891.09003.09762.70273.28732.50362.95963.89231.77063.77772.70203.64583.77532.71523.31214.2240
H102.26612.26893.09761.09002.70273.28732.50362.95963.89233.77771.77062.70203.64582.71523.77534.22403.3121
H112.20582.20381.09022.71443.45622.70003.07442.49001.77063.77772.86113.78022.50344.32163.69042.97963.7323
H122.20582.20382.71441.09023.45622.70003.07442.49003.77771.77062.86113.78022.50343.69044.32163.73232.9796
H132.17342.80942.72312.72311.09053.46522.44733.88042.70202.70203.78023.78024.30901.76471.76473.76603.7660
H142.16453.61152.81922.81923.46271.09024.52844.09103.64583.64582.50342.50344.30903.76193.76191.76581.7658
H152.16603.76113.49402.89661.09082.76013.78164.81043.77532.71524.32163.69041.76473.76191.76773.11432.5647
H162.16603.76112.89663.49401.09082.76013.78164.81042.71523.77533.69044.32161.76473.76191.76772.56473.1143
H172.16514.15322.95613.54292.76231.09124.79374.91783.31214.22402.97963.73233.76601.76583.11432.56471.7656
H182.16514.15323.54292.95612.76231.09124.79374.91784.22403.31213.73232.97963.76601.76582.56473.11431.7656

picture of 1,1-dimethylcyclobutane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C2 88.916 C1 C3 H9 116.781
C1 C3 H11 111.769 C1 C4 C2 88.916
C1 C4 H10 116.781 C1 C4 H12 111.769
C1 C5 H13 111.240 C1 C5 H15 110.627
C1 C5 H16 110.627 C1 C6 H14 110.855
C1 C6 H17 110.844 C1 C6 H18 110.844
C2 C3 H9 117.596 C2 C3 H11 112.134
C2 C4 H10 117.596 C2 C4 H12 112.134
C3 C1 C4 87.943 C3 C1 C5 111.818
C3 C1 C6 116.365 C3 C2 C4 88.472
C3 C2 H7 112.458 C3 C2 H8 117.037
C4 C1 C5 111.818 C4 C1 C6 116.365
C4 C2 H7 112.458 C4 C2 H8 117.037
C5 C1 C6 110.806 H7 C2 H8 108.400
H9 C3 H11 108.610 H10 C4 H12 108.610
H13 C5 H15 107.997 H13 C5 H16 107.997
H14 C6 H17 108.091 H14 C6 H18 108.091
H15 C5 H16 108.240 H17 C6 H18 107.999
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability