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All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: MP2/6-31+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 MP2/6-31+G**
 hartrees
Energy at 0K-233.878405
Energy at 298.15K 
HF Energy-233.032064
Nuclear repulsion energy235.215696
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 MP2/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
0.22578 0.10608 0.07919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.306 2.212 0.105
C2 0.093 1.203 0.093
H3 2.164 1.579 -0.388
C4 1.371 0.876 -0.163
H5 2.133 -0.835 0.900
H6 2.203 -1.019 -0.846
C7 1.602 -0.610 -0.031
H8 0.056 -2.049 0.618
H9 -0.118 -1.463 -1.036
C10 0.163 -1.171 -0.020
H11 -0.900 -0.046 1.514
C12 -0.749 -0.006 0.427
H13 -2.727 0.829 0.090
H14 -2.659 -0.933 -0.010
H15 -2.009 0.053 -1.328
C16 -2.119 -0.014 -0.243

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08452.59722.16053.98304.19933.40894.30703.85223.41722.72682.28432.78783.92973.10052.8915
C21.08452.15971.34402.99493.20492.36243.29482.90282.37772.13661.51072.84413.48552.78512.5465
H32.59722.15971.08362.73642.63822.28794.31553.85803.42073.95573.41534.97125.45174.54144.5719
C42.16051.34401.08362.15382.17921.50953.30122.90702.38082.96972.37074.10584.42043.66813.6022
H53.98302.99492.73642.15381.75741.09522.42293.03502.20003.19373.03635.20064.87944.78594.4791
H64.19933.20492.63822.17921.75741.09212.79582.37072.20564.01793.37045.34714.93414.37184.4775
C73.40892.36242.28791.50951.09521.09212.21032.16751.54442.99422.47044.56354.27393.89333.7744
H84.30703.29484.31553.30122.42292.79582.21031.76321.09122.39352.20444.03823.00213.53063.1007
H93.85222.90283.85802.90703.03502.37072.16751.76321.09363.01972.15873.65042.79072.44022.5940
C103.41722.37773.42072.38082.20002.20561.54441.09121.09362.17921.54573.51642.83272.81482.5684
H112.72682.13663.95572.96973.19374.01792.99422.39353.01972.17921.09812.47602.49123.05182.1390
C122.28431.51073.41532.37073.03633.37042.47042.20442.15871.54571.09812.17312.16802.16071.5251
H132.78782.84414.97124.10585.20065.34714.56354.03823.65043.51642.47602.17311.76661.76901.0917
H143.92973.48555.45174.42044.87944.93414.27393.00212.79072.83272.49122.16801.76661.76941.0918
H153.10052.78514.54143.66814.78594.37183.89333.53062.44022.81483.05182.16071.76901.76941.0918
C162.89152.54654.57193.60224.47914.47753.77443.10072.59402.56842.13901.52511.09171.09181.0918

picture of Cyclopentene, 3-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.309 H1 C2 C12 122.485
C2 C4 H3 125.306 C2 C4 C7 111.631
C2 C12 C10 102.141 C2 C12 H11 108.944
C2 C12 C16 114.035 H3 C4 C7 122.994
C4 C2 C12 112.163 C4 C7 H5 110.556
C4 C7 H6 112.796 C4 C7 C10 102.439
H5 C7 H6 106.926 H5 C7 C10 111.787
H6 C7 C10 112.419 C7 C10 H8 112.857
C7 C10 H9 109.306 C7 C10 C12 106.153
H8 C10 H9 107.616 H8 C10 C12 112.288
H9 C10 C12 108.533 C10 C12 H11 109.873
C10 C12 C16 113.522 H11 C12 C16 108.157
C12 C16 H13 111.217 C12 C16 H14 110.800
C12 C16 H15 110.218 H13 C16 H14 108.016
H13 C16 H15 108.229 H14 C16 H15 108.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability