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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-194.340721
Energy at 298.15K-194.349554
HF Energy-193.912834
Nuclear repulsion energy167.607611
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3220 3101 35.21      
2 A' 3122 3007 70.43      
3 A' 3081 2967 39.75      
4 A' 3055 2943 47.66      
5 A' 3028 2916 7.55      
6 A' 1624 1564 2.05      
7 A' 1543 1486 3.10      
8 A' 1521 1465 0.63      
9 A' 1357 1307 2.73      
10 A' 1247 1201 1.38      
11 A' 1147 1104 0.14      
12 A' 1106 1065 8.02      
13 A' 974 938 2.62      
14 A' 886 854 0.91      
15 A' 824 794 0.34      
16 A' 705 679 35.93      
17 A' 650 626 32.12      
18 A' 88 85 0.27      
19 A" 3180 3063 9.76      
20 A" 3082 2969 5.71      
21 A" 3029 2917 90.78      
22 A" 1530 1474 4.47      
23 A" 1388 1337 3.11      
24 A" 1350 1300 0.69      
25 A" 1324 1275 0.94      
26 A" 1251 1205 0.00      
27 A" 1171 1128 0.24      
28 A" 1053 1014 0.83      
29 A" 956 921 0.76      
30 A" 921 887 2.70      
31 A" 905 872 8.47      
32 A" 779 750 0.81      
33 A" 383 369 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 25739.8 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 24790.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/LANL2DZ
ABC
0.23381 0.23055 0.12489

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.170 -1.252 0.000
C2 -0.044 -0.326 1.270
C3 -0.044 -0.326 -1.270
C4 -0.044 1.101 0.685
C5 -0.044 1.101 -0.685
H6 1.198 -1.659 0.000
H7 -0.534 -2.104 0.000
H8 -1.007 -0.542 1.775
H9 -1.007 -0.542 -1.775
H10 -0.065 1.997 1.312
H11 -0.065 1.997 -1.312
H12 0.762 -0.464 -2.016
H13 0.762 -0.464 2.016

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.58691.58692.46002.46001.10551.10482.24522.24523.51233.51232.24392.2439
C21.58692.54091.54242.42022.22162.23911.10813.20152.32353.47393.38661.1065
C31.58692.54092.42021.54242.22162.23913.20151.10813.47392.32351.10653.3866
C42.46001.54242.42021.36913.10333.31302.19453.11071.09452.18903.22352.2070
C52.46002.42021.54241.36913.10333.31303.11072.19452.18901.09452.20703.2235
H61.10552.22162.22163.10333.10331.78823.04313.04314.08504.08502.38402.3840
H71.10482.23912.23913.31303.31301.78822.41092.41094.33104.33102.90362.9036
H82.24521.10813.20152.19453.11073.04312.41093.55052.74774.10724.18411.7864
H92.24523.20151.10813.11072.19453.04312.41093.55054.10722.74771.78644.1841
H103.51232.32353.47391.09452.18904.08504.33102.74774.10722.62484.22122.6899
H113.51233.47392.32352.18901.09454.08504.33104.10722.74772.62482.68994.2212
H122.24393.38661.10653.22352.20702.38402.90364.18411.78644.22122.68994.0319
H132.24391.10653.38662.20703.22352.38402.90361.78644.18412.68994.22124.0319

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 103.642 C1 C2 H8 111.602
C1 C2 H13 111.595 C1 C3 C5 103.642
C1 C3 H9 111.602 C1 C3 H12 111.595
C2 C1 C3 106.373 C2 C1 H6 109.916
C2 C1 H7 111.318 C2 C4 C5 112.327
C2 C4 H10 122.655 C3 C1 H6 109.916
C3 C1 H7 111.318 C3 C5 C4 112.327
C3 C5 H11 122.655 C4 C2 H8 110.716
C4 C2 H13 111.799 C4 C5 H11 125.004
C5 C3 H9 110.716 C5 C3 H12 111.799
C5 C4 H10 125.004 H6 C1 H7 108.002
H8 C2 H13 107.536 H9 C3 H12 107.536
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability