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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-194.877170
Energy at 298.15K-194.886192
HF Energy-194.043160
Nuclear repulsion energy171.979700
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/cc-pVTZ
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' 3245 3081 16.86      
2 A' 3160 3000 31.35      
3 A' 3127 2969 25.41      
4 A' 3094 2938 19.52      
5 A' 3058 2904 22.87      
6 A' 1657 1573 1.63      
7 A' 1514 1437 1.59      
8 A' 1489 1414 2.52      
9 A' 1329 1262 1.06      
10 A' 1244 1181 1.40      
11 A' 1127 1070 0.15      
12 A' 1074 1020 6.96      
13 A' 992 942 1.31      
14 A' 929 882 0.59      
15 A' 841 799 0.55      
16 A' 717 681 35.77      
17 A' 590 560 7.94      
18 A' 181 172 0.13      
19 A" 3219 3056 4.22      
20 A" 3126 2968 20.73      
21 A" 3062 2907 42.40      
22 A" 1496 1420 2.22      
23 A" 1384 1314 2.00      
24 A" 1332 1265 0.59      
25 A" 1307 1241 1.35      
26 A" 1222 1160 0.01      
27 A" 1153 1095 1.79      
28 A" 1053 1000 1.57      
29 A" 965 917 0.08      
30 A" 934 887 8.15      
31 A" 899 853 1.32      
32 A" 776 737 0.21      
33 A" 395 375 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 25845.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 24540.1 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/cc-pVTZ
ABC
0.24600 0.24320 0.13352

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.329 -1.176 0.000
C2 -0.085 -0.336 1.222
C3 -0.085 -0.336 -1.222
C4 -0.085 1.065 0.669
C5 -0.085 1.065 -0.669
H6 1.414 -1.282 0.000
H7 -0.105 -2.173 0.000
H8 -1.086 -0.603 1.573
H9 -1.086 -0.603 -1.573
H10 -0.132 1.951 1.285
H11 -0.132 1.951 -1.285
H12 0.592 -0.465 -2.066
H13 0.592 -0.465 2.066

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.53971.53972.37472.37471.08991.08802.19222.19223.41253.41252.20072.2007
C21.53972.44481.50632.35372.15292.20671.09392.98112.28903.39483.36001.0895
C31.53972.44482.35371.50632.15292.20672.98111.09393.39482.28901.08953.3600
C42.37471.50632.35371.33782.86363.30652.14492.96801.08102.14663.20632.1798
C52.37472.35371.50631.33782.86363.30652.96802.14492.14661.08102.17983.2063
H61.08992.15292.15292.86362.86361.76143.03093.03093.80763.80762.36882.3688
H71.08802.20672.20673.30653.30651.76142.42962.42964.32054.32052.77002.7700
H82.19221.09392.98112.14492.96803.03092.42963.14552.74163.95014.00981.7550
H92.19222.98111.09392.96802.14493.03092.42963.14553.95012.74161.75504.0098
H103.41252.28903.39481.08102.14663.80764.32052.74163.95012.57084.19512.6411
H113.41253.39482.28902.14661.08103.80764.32053.95012.74162.57082.64114.1951
H122.20073.36001.08953.20632.17982.36882.77004.00981.75504.19512.64114.1323
H132.20071.08953.36002.17983.20632.36882.77001.75504.00982.64114.19514.1323

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.441 C1 C2 H8 111.568
C1 C2 H13 112.525 C1 C3 C5 102.441
C1 C3 H9 111.568 C1 C3 H12 112.525
C2 C1 C3 105.106 C2 C1 H6 108.706
C2 C1 H7 113.113 C2 C4 C5 111.558
C2 C4 H10 123.598 C3 C1 H6 108.706
C3 C1 H7 113.113 C3 C5 C4 111.558
C3 C5 H11 123.598 C4 C2 H8 110.141
C4 C2 H13 113.248 C4 C5 H11 124.769
C5 C3 H9 110.141 C5 C3 H12 113.248
C5 C4 H10 124.769 H6 C1 H7 107.954
H8 C2 H13 106.980 H9 C3 H12 106.980
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability