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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.038138
HF Energy-0.038138
Nuclear repulsion energy117.138689
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
ABC
0.21751 0.21750 0.12274

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.104 -0.644 0.154
C2 -0.506 1.185 0.082
C3 -1.287 -0.126 0.010
C4 -0.269 -1.259 -0.099
C5 0.963 0.843 -0.147
H6 -0.646 1.669 1.067
H7 -0.870 1.918 -0.660
H8 -1.980 -0.133 -0.852
H9 -1.929 -0.251 0.902
H10 -0.309 -1.725 -1.102
H11 -0.486 -2.074 0.614
H12 1.889 -1.118 -0.462
H13 1.415 -0.801 1.205
H14 1.255 1.058 -1.192
H15 1.632 1.456 0.482

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.43832.45111.52501.52403.04103.33583.28373.14812.17732.18701.10471.10642.17592.1904
C22.43831.52792.46221.52551.10611.10502.18652.18163.14773.30273.36682.98272.17812.1923
C32.45111.52791.52752.45462.17972.19121.10551.10562.17932.19183.36073.03073.05173.3541
C41.52502.46221.52752.43603.17423.28182.18232.18481.10621.10492.19222.17772.98073.3646
C51.52401.52552.45462.43602.17842.18603.17873.26463.01963.34462.19092.17611.10641.1047
H63.04101.10612.17973.17422.17841.75942.95092.31544.04173.77424.06583.22023.01562.3621
H73.33581.10502.19123.28182.18601.75942.33962.87533.71224.20864.10704.01192.35402.7894
H83.28372.18651.10552.18233.17872.95092.33961.75842.32132.85494.01074.02473.46404.1652
H93.14812.18161.10562.18483.26462.31542.87531.75842.96802.34284.14553.40214.02973.9716
H102.17733.14772.17931.10623.01964.04173.71222.32132.96801.75992.36773.02353.19344.0486
H112.18703.30272.19181.10493.34463.77424.20862.85492.34281.75992.77702.36244.01324.1191
H121.10473.36683.36072.19222.19094.06584.10704.01074.14552.36772.77701.76172.38062.7533
H131.10642.98273.03072.17772.17613.22024.01194.02473.40213.02352.36241.76173.03782.3803
H142.17592.17813.05172.98071.10643.01562.35403.46404.02973.19344.01322.38063.03781.7614
H152.19042.19233.35413.36461.10472.36212.78944.16523.97164.04864.11912.75332.38031.7614

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 106.833 C1 C4 H10 110.674
C1 C4 H11 111.528 C1 C5 C2 106.178
C1 C5 H14 110.627 C1 C5 H15 111.879
C2 C3 C4 107.385 C2 C3 H8 111.247
C2 C3 H9 110.845 C2 C5 H14 110.694
C2 C5 H15 111.929 C3 C2 C5 107.005
C3 C2 H6 110.666 C3 C2 H7 111.649
C3 C4 H10 110.661 C3 C4 H11 111.729
C4 C1 C5 106.064 C4 C1 H12 111.955
C4 C1 H13 110.697 C4 C3 H8 110.939
C4 C3 H9 111.125 C5 C1 H12 111.927
C5 C1 H13 110.645 C5 C2 H6 110.735
C5 C2 H7 111.404 H6 C2 H7 105.446
H8 C3 H9 105.355 H10 C4 H11 105.485
H12 C1 H13 105.641 H14 C5 H15 105.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability