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All results from a given calculation for C5H8 (Cyclobutane, methylene-)

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 CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-194.691398
Energy at 298.15K 
HF Energy-193.955331
Nuclear repulsion energy167.772109
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
0.34714 0.15412 0.11608

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 0.238 -0.391 1.094
C2 0.238 -0.391 -1.094
C3 -0.113 0.609 0.000
C4 0.238 -1.497 0.000
C5 -0.633 1.834 0.000
H6 -0.475 -0.498 1.910
H7 -0.475 -0.498 -1.910
H8 1.229 -0.221 1.517
H9 1.229 -0.221 -1.517
H10 -0.856 2.354 0.921
H11 -0.856 2.354 -0.921
H12 1.083 -2.182 0.000
H13 -0.684 -2.075 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C12.18801.52321.55562.62741.08903.08971.09082.79812.95963.57652.26212.2098
C22.18801.52321.55562.62743.08971.08902.79811.09083.57652.95962.26212.2098
C31.52321.52322.13511.33022.23782.23782.18882.18882.10822.10823.03622.7448
C41.55561.55562.13513.44232.27042.27042.21632.21634.10764.10761.08741.0880
C52.62742.62741.33023.44233.01863.01863.16053.16051.08141.08144.36633.9092
H61.08903.08972.23782.27043.01863.82101.77003.83773.04274.03732.98472.4862
H73.08971.08902.23782.27043.01863.82103.83771.77004.03733.04272.98472.4862
H81.09082.79812.18882.21633.16051.77003.83773.03453.36574.11352.48363.0656
H92.79811.09082.18882.21633.16053.83771.77003.03454.11353.36572.48363.0656
H102.95963.57652.10824.10761.08143.04274.03733.36574.11351.84305.01764.5275
H113.57652.95962.10824.10761.08144.03733.04274.11353.36571.84305.01764.5275
H122.26212.26213.03621.08744.36632.98472.98472.48362.48365.01765.01761.7692
H132.20982.20982.74481.08803.90922.48622.48623.06563.06564.52754.52751.7692

picture of Cyclobutane, methylene- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C2 91.811 C1 C3 C5 133.977
C1 C4 C2 89.379 C1 C4 H12 116.598
C1 C4 H13 112.216 C2 C3 C5 133.977
C2 C4 H12 116.598 C2 C4 H13 112.216
C3 C1 C4 87.809 C3 C1 H6 116.914
C3 C1 H8 112.665 C3 C2 C4 87.809
C3 C2 H7 116.914 C3 C2 H9 112.665
C3 C5 H10 121.557 C3 C5 H11 121.557
C4 C1 H6 117.208 C4 C1 H8 112.566
C4 C2 H7 117.208 C4 C2 H9 112.566
H6 C1 H8 108.587 H7 C2 H9 108.587
H10 C5 H11 116.885 H12 C4 H13 108.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability