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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-194.955653
Energy at 298.15K-194.964715
HF Energy-194.043339
Nuclear repulsion energy172.706312
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=FULL/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' 3266 3100 16.24      
2 A' 3158 2999 30.46      
3 A' 3132 2974 26.67      
4 A' 3102 2945 15.71      
5 A' 3066 2911 24.64      
6 A' 1670 1586 1.52      
7 A' 1524 1447 1.71      
8 A' 1500 1424 2.96      
9 A' 1336 1268 1.39      
10 A' 1250 1187 1.42      
11 A' 1142 1084 0.12      
12 A' 1077 1022 7.46      
13 A' 999 949 1.33      
14 A' 937 890 0.64      
15 A' 849 806 0.60      
16 A' 730 693 36.17      
17 A' 589 560 7.10      
18 A' 189 180 0.14      
19 A" 3233 3070 4.04      
20 A" 3129 2971 26.65      
21 A" 3070 2914 34.99      
22 A" 1506 1430 2.60      
23 A" 1395 1325 2.19      
24 A" 1338 1271 0.49      
25 A" 1314 1247 1.50      
26 A" 1229 1167 0.00      
27 A" 1159 1101 2.02      
28 A" 1059 1005 1.75      
29 A" 978 928 0.18      
30 A" 941 894 8.74      
31 A" 900 854 0.95      
32 A" 782 742 0.18      
33 A" 399 379 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 25973.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 24659.4 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=FULL/cc-pVTZ
ABC
0.24809 0.24522 0.13482

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.339 -1.167 0.000
C2 -0.087 -0.336 1.216
C3 -0.087 -0.336 -1.216
C4 -0.087 1.060 0.667
C5 -0.087 1.060 -0.667
H6 1.422 -1.249 0.000
H7 -0.073 -2.170 0.000
H8 -1.089 -0.605 1.553
H9 -1.089 -0.605 -1.553
H10 -0.138 1.941 1.281
H11 -0.138 1.941 -1.281
H12 0.579 -0.466 -2.063
H13 0.579 -0.466 2.063

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.53321.53322.36322.36321.08641.08412.18302.18303.39583.39582.19262.1926
C21.53322.43241.50032.34392.14232.20031.09042.95712.27913.38023.34911.0857
C31.53322.43242.34391.50032.14232.20032.95711.09043.38022.27911.08573.3491
C42.36321.50032.34391.33322.83753.29762.13562.94991.07582.13843.19762.1732
C52.36322.34391.50031.33322.83753.29762.94992.13562.13841.07582.17323.1976
H61.08642.14232.14232.83752.83751.75633.02163.02163.77543.77542.36242.3624
H71.08412.20032.20033.29763.29761.75632.42712.42714.30654.30652.75452.7545
H82.18301.09042.95712.13562.94993.02162.42713.10612.73163.92673.98501.7499
H92.18302.95711.09042.94992.13563.02162.42713.10613.92672.73161.74993.9850
H103.39582.27913.38021.07582.13843.77544.30652.73163.92672.56204.18272.6309
H113.39583.38022.27912.13841.07583.77544.30653.92672.73162.56202.63094.1827
H122.19263.34911.08573.19762.17322.36242.75453.98501.74994.18272.63094.1268
H132.19261.08573.34912.17323.19762.36242.75451.74993.98502.63094.18274.1268

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.337 C1 C2 H8 111.501
C1 C2 H13 112.573 C1 C3 C5 102.337
C1 C3 H9 111.501 C1 C3 H12 112.573
C2 C1 C3 104.976 C2 C1 H6 108.525
C2 C1 H7 113.302 C2 C4 C5 111.490
C2 C4 H10 123.593 C3 C1 H6 108.525
C3 C1 H7 113.302 C3 C5 C4 111.490
C3 C5 H11 123.593 C4 C2 H8 110.035
C4 C2 H13 113.387 C4 C5 H11 124.828
C5 C3 H9 110.035 C5 C3 H12 113.387
C5 C4 H10 124.828 H6 C1 H7 108.035
H8 C2 H13 107.059 H9 C3 H12 107.059
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability