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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-32.437263
Energy at 298.15K-32.446163
HF Energy-31.996175
Nuclear repulsion energy90.943013
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/CEP-121G
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' 3161 3085 38.57      
2 A' 3068 2995 79.05      
3 A' 3029 2956 40.85      
4 A' 2994 2922 46.44      
5 A' 2968 2897 19.05      
6 A' 1600 1562 2.08      
7 A' 1531 1494 2.34      
8 A' 1508 1472 1.34      
9 A' 1349 1317 0.74      
10 A' 1232 1202 2.19      
11 A' 1133 1106 0.11      
12 A' 1093 1067 9.13      
13 A' 966 943 2.42      
14 A' 888 866 0.75      
15 A' 814 794 0.31      
16 A' 704 688 40.65      
17 A' 615 600 19.13      
18 A' 129 126 0.18      
19 A" 3128 3053 12.60      
20 A" 3031 2959 14.99      
21 A" 2970 2898 89.93      
22 A" 1520 1484 2.55      
23 A" 1378 1345 0.89      
24 A" 1336 1304 0.76      
25 A" 1326 1294 1.33      
26 A" 1218 1188 0.00      
27 A" 1154 1126 0.68      
28 A" 1049 1024 0.32      
29 A" 936 913 2.07      
30 A" 898 877 7.17      
31 A" 886 865 0.21      
32 A" 766 748 0.36      
33 A" 378 369 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 25378.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 24769.1 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/CEP-121G
ABC
0.23394 0.23052 0.12559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.252 -1.212 0.000
C2 -0.067 -0.312 1.266
C3 -0.067 -0.312 -1.266
C4 -0.067 1.120 0.686
C5 -0.067 1.120 -0.686
H6 1.322 -1.485 0.000
H7 -0.342 -2.142 0.000
H8 -1.055 -0.562 1.699
H9 -1.055 -0.562 -1.699
H10 -0.088 2.015 1.314
H11 -0.088 2.015 -1.314
H12 0.687 -0.444 -2.063
H13 0.687 -0.444 2.063

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.58591.58592.45182.45181.10421.10332.24012.24013.50133.50132.24372.2437
C21.58592.53251.54532.42132.21552.24181.10743.13542.32823.47493.41581.1046
C31.58592.53252.42131.54532.21552.24183.13541.10743.47492.32821.10463.4158
C42.45181.54532.42131.37213.03083.34432.19823.08121.09382.19133.25092.2154
C52.45182.42131.54531.37213.03083.34433.08122.19822.19131.09382.21543.2509
H61.10422.21552.21553.03083.03081.78923.06433.06433.99583.99582.39632.3963
H71.10332.24182.24183.34433.34431.78922.42672.42674.36714.36712.86312.8631
H82.24011.10743.13542.19823.08123.06432.42673.39752.77994.08114.14711.7840
H92.24013.13541.10743.08122.19823.06432.42673.39754.08112.77991.78404.1471
H103.50132.32823.47491.09382.19133.99584.36712.77994.08112.62764.24832.6848
H113.50133.47492.32822.19131.09383.99584.36714.08112.77992.62762.68484.2483
H122.24373.41581.10463.25092.21542.39632.86314.14711.78404.24832.68484.1253
H132.24371.10463.41582.21543.25092.39632.86311.78404.14712.68484.24834.1253

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 103.069 C1 C2 H8 111.310
C1 C2 H13 111.762 C1 C3 C5 103.069
C1 C3 H9 111.310 C1 C3 H12 111.762
C2 C1 C3 105.961 C2 C1 H6 109.586
C2 C1 H7 111.690 C2 C4 C5 112.053
C2 C4 H10 122.907 C3 C1 H6 109.586
C3 C1 H7 111.690 C3 C5 C4 112.053
C3 C5 H11 122.907 C4 C2 H8 110.849
C4 C2 H13 112.387 C4 C5 H11 125.026
C5 C3 H9 110.849 C5 C3 H12 112.387
C5 C4 H10 125.026 H6 C1 H7 108.301
H8 C2 H13 107.510 H9 C3 H12 107.510
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability