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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-194.663876
Energy at 298.15K-194.672898
HF Energy-193.976044
Nuclear repulsion energy171.118100
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' 3240 3067 23.43      
2 A' 3146 2978 41.53      
3 A' 3114 2947 38.69      
4 A' 3091 2925 16.65      
5 A' 3060 2896 23.67      
6 A' 1729 1636 0.77      
7 A' 1568 1484 0.82      
8 A' 1541 1459 1.63      
9 A' 1382 1308 0.55      
10 A' 1270 1202 1.24      
11 A' 1162 1100 0.09      
12 A' 1105 1046 5.91      
13 A' 1007 953 1.14      
14 A' 940 890 0.42      
15 A' 855 809 0.40      
16 A' 726 688 30.57      
17 A' 615 582 10.38      
18 A' 166 158 0.14      
19 A" 3216 3044 6.76      
20 A" 3112 2945 21.97      
21 A" 3060 2897 48.98      
22 A" 1550 1467 0.92      
23 A" 1422 1346 1.55      
24 A" 1372 1299 0.79      
25 A" 1347 1275 0.91      
26 A" 1263 1195 0.00      
27 A" 1184 1121 1.23      
28 A" 1079 1021 0.86      
29 A" 964 912 0.14      
30 A" 948 897 5.87      
31 A" 923 874 0.84      
32 A" 790 748 0.15      
33 A" 392 371 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 26168.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 24768.6 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
0.24352 0.24112 0.13186

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 0.286 -1.197 0.000
C2 -0.074 -0.331 1.231
C3 -0.074 -0.331 -1.231
C4 -0.074 1.074 0.669
C5 -0.074 1.074 -0.669
H6 1.365 -1.391 0.000
H7 -0.222 -2.168 0.000
H8 -1.067 -0.586 1.632
H9 -1.067 -0.586 -1.632
H10 -0.112 1.963 1.295
H11 -0.112 1.963 -1.295
H12 0.639 -0.464 -2.056
H13 0.639 -0.464 2.056

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54761.54762.39382.39381.09691.09612.20612.20613.43773.43772.21102.2110
C21.54762.46281.51312.36292.17062.21681.10093.04142.29493.41263.36631.0981
C31.54762.46282.36291.51312.17062.21683.04141.10093.41262.29491.09813.3663
C42.39381.51312.36291.33752.93153.31352.16043.00551.08842.15623.20852.1899
C52.39382.36291.51311.33752.93153.31353.00552.16042.15621.08842.18993.2085
H61.09692.17062.17062.93152.93151.76693.03793.03793.88723.88722.36932.3693
H71.09612.21682.21683.31353.31351.76692.42552.42554.33074.33072.80602.8060
H82.20611.10093.04142.16043.00553.03792.42553.26392.74223.99684.06521.7625
H92.20613.04141.10093.00552.16043.03792.42553.26393.99682.74221.76254.0652
H103.43772.29493.41261.08842.15623.88724.33072.74223.99682.59044.20492.6515
H113.43773.41262.29492.15621.08843.88724.33073.99682.74222.59042.65154.2049
H122.21103.36631.09813.20852.18992.36932.80604.06521.76254.20492.65154.1116
H132.21101.09813.36632.18993.20852.36932.80601.76254.06522.65154.20494.1116

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.907 C1 C2 H8 111.698
C1 C2 H13 112.265 C1 C3 C5 102.907
C1 C3 H9 111.698 C1 C3 H12 112.265
C2 C1 C3 105.441 C2 C1 H6 109.142
C2 C1 H7 112.852 C2 C4 C5 111.831
C2 C4 H10 122.978 C3 C1 H6 109.142
C3 C1 H7 112.852 C3 C5 C4 111.831
C3 C5 H11 122.978 C4 C2 H8 110.491
C4 C2 H13 113.036 C4 C5 H11 125.142
C5 C3 H9 110.491 C5 C3 H12 113.036
C5 C4 H10 125.142 H6 C1 H7 107.346
H8 C2 H13 106.552 H9 C3 H12 106.552
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability