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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-194.397637
Energy at 298.15K-194.406556
HF Energy-193.896714
Nuclear repulsion energy168.856647
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 CCD/6-31G
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' 3195 3066 29.46      
2 A' 3089 2964 55.21      
3 A' 3054 2930 45.37      
4 A' 3035 2912 19.28      
5 A' 3010 2888 16.39      
6 A' 1687 1619 0.60      
7 A' 1568 1505 1.27      
8 A' 1548 1485 0.90      
9 A' 1366 1310 1.10      
10 A' 1261 1210 1.10      
11 A' 1168 1120 0.03      
12 A' 1107 1062 5.92      
13 A' 984 944 1.03      
14 A' 900 863 0.41      
15 A' 832 798 0.41      
16 A' 723 693 26.41      
17 A' 648 622 18.88      
18 A' 106 102 0.13      
19 A" 3165 3036 9.36      
20 A" 3051 2927 15.01      
21 A" 3010 2888 61.60      
22 A" 1558 1495 1.40      
23 A" 1407 1350 1.14      
24 A" 1367 1312 0.69      
25 A" 1343 1289 0.83      
26 A" 1257 1206 0.00      
27 A" 1185 1137 0.34      
28 A" 1060 1017 0.33      
29 A" 965 926 0.19      
30 A" 927 890 2.40      
31 A" 910 873 3.03      
32 A" 791 759 0.22      
33 A" 387 371 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 25831.7 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 24785.5 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 CCD/6-31G
ABC
0.23724 0.23434 0.12717

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.210 -1.234 0.000
C2 -0.055 -0.326 1.257
C3 -0.055 -0.326 -1.257
C4 -0.055 1.091 0.676
C5 -0.055 1.091 -0.676
H6 1.260 -1.571 0.000
H7 -0.426 -2.134 0.000
H8 -1.027 -0.559 1.729
H9 -1.027 -0.559 -1.729
H10 -0.080 1.982 1.308
H11 -0.080 1.982 -1.308
H12 0.719 -0.464 -2.032
H13 0.719 -0.464 2.032

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.57361.57362.43622.43621.10291.10162.23102.23103.48403.48402.23222.2322
C21.57362.51491.53182.39722.20462.23331.10603.14992.30843.45073.38241.1037
C31.57362.51492.39721.53182.20462.23333.14991.10603.45072.30841.10373.3824
C42.43621.53182.39721.35203.04533.31602.18633.07511.09232.17493.21762.2040
C52.43622.39721.53181.35203.04533.31603.07512.18632.17491.09232.20403.2176
H61.10292.20462.20463.04533.04531.77743.04093.04094.01614.01612.37682.3768
H71.10162.23332.23333.31603.31601.77742.41502.41504.33244.33242.86862.8686
H82.23101.10603.14992.18633.07513.04092.41503.45892.74454.07204.14841.7748
H92.23103.14991.10603.07512.18633.04092.41503.45894.07202.74451.77484.1484
H103.48402.30843.45071.09232.17494.01614.33242.74454.07202.61614.21662.6731
H113.48403.45072.30842.17491.09234.01614.33244.07202.74452.61612.67314.2166
H122.23223.38241.10373.21762.20402.37682.86864.14841.77484.21662.67314.0649
H132.23221.10373.38242.20403.21762.37682.86861.77484.14842.67314.21664.0649

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 103.341 C1 C2 H8 111.536
C1 C2 H13 111.772 C1 C3 C5 103.341
C1 C3 H9 111.536 C1 C3 H12 111.772
C2 C1 C3 106.080 C2 C1 H6 109.658
C2 C1 H7 111.985 C2 C4 C5 112.308
C2 C4 H10 122.318 C3 C1 H6 109.658
C3 C1 H7 111.985 C3 C5 C4 112.308
C3 C5 H11 122.318 C4 C2 H8 110.927
C4 C2 H13 112.489 C4 C5 H11 125.353
C5 C3 H9 110.927 C5 C3 H12 112.489
C5 C4 H10 125.353 H6 C1 H7 107.470
H8 C2 H13 106.870 H9 C3 H12 106.870
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability