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All results from a given calculation for C5H7 (cyclopentenyl radical)

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 2A2
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-194.079148
Energy at 298.15K 
HF Energy-193.388116
Nuclear repulsion energy163.349425
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
0.26412 0.25201 0.13535

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 1.163
C2 0.000 1.302 0.569
C3 0.000 -1.302 0.569
C4 0.000 0.810 -1.006
C5 0.000 -0.810 -1.006
H6 0.000 0.000 2.577
H7 0.000 2.323 0.910
H8 0.000 -2.323 0.910
H9 0.889 1.149 -1.535
H10 -0.889 1.149 -1.535
H11 0.889 -1.149 -1.535
H12 -0.889 -1.149 -1.535

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C11.43121.43122.31532.31531.41402.33712.33713.06413.06413.06413.0641
C21.43122.60451.65002.63522.39311.07623.64152.28952.28953.35033.3503
C31.43122.60452.63521.65002.39313.64151.07623.35033.35032.28952.2895
C42.31531.65002.63521.62093.67332.44083.67271.08871.08872.21552.2155
C52.31532.63521.65001.62093.67333.67272.44082.21552.21551.08871.0887
H61.41402.39312.39313.67333.67332.85972.85974.36094.36094.36094.3609
H72.33711.07623.64152.44083.67272.85974.64662.85422.85424.33824.3382
H82.33713.64151.07623.67272.44082.85974.64664.33824.33822.85422.8542
H93.06412.28953.35031.08872.21554.36092.85424.33821.77882.29702.9052
H103.06412.28953.35031.08872.21554.36092.85424.33821.77882.90522.2970
H113.06413.35032.28952.21551.08874.36094.33822.85422.29702.90521.7788
H123.06413.35032.28952.21551.08874.36094.33822.85422.90522.29701.7788

picture of cyclopentenyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 97.168 C1 C2 H7 137.053
C1 C3 C5 97.168 C1 C3 H8 137.053
C2 C1 C3 130.979 C2 C1 H6 114.510
C2 C4 C5 107.342 C2 C4 H9 111.798
C2 C4 H10 111.798 C3 C1 H6 114.510
C3 C5 C4 107.342 C3 C5 H11 111.798
C3 C5 H12 111.798 C4 C2 H7 125.779
C4 C5 H11 108.091 C4 C5 H12 108.091
C5 C3 H8 125.779 C5 C4 H9 108.091
C5 C4 H10 108.091 H9 C4 H10 109.559
H11 C5 H12 109.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability