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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-194.678814
Energy at 298.15K-194.687830
HF Energy-193.990275
Nuclear repulsion energy170.706353
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-pVDZ
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' 3252 3097 18.19      
2 A' 3168 3017 33.95      
3 A' 3136 2987 28.09      
4 A' 3098 2950 21.79      
5 A' 3062 2917 25.99      
6 A' 1664 1585 1.24      
7 A' 1497 1426 1.12      
8 A' 1470 1400 2.29      
9 A' 1331 1267 0.36      
10 A' 1236 1177 1.25      
11 A' 1118 1065 0.21      
12 A' 1070 1019 5.60      
13 A' 996 948 1.00      
14 A' 936 891 0.49      
15 A' 845 804 0.26      
16 A' 714 680 31.46      
17 A' 585 557 7.57      
18 A' 195 186 0.13      
19 A" 3226 3073 4.63      
20 A" 3135 2986 21.22      
21 A" 3065 2920 46.38      
22 A" 1478 1408 1.22      
23 A" 1382 1316 1.27      
24 A" 1333 1270 1.09      
25 A" 1295 1233 0.80      
26 A" 1223 1165 0.00      
27 A" 1143 1089 1.88      
28 A" 1054 1004 1.54      
29 A" 949 904 0.03      
30 A" 937 893 7.40      
31 A" 898 855 0.96      
32 A" 772 735 0.15      
33 A" 390 372 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 25823.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 24596.9 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-pVDZ
ABC
0.24264 0.23979 0.13204

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.348 -1.175 0.000
C2 -0.089 -0.341 1.227
C3 -0.089 -0.341 -1.227
C4 -0.089 1.071 0.676
C5 -0.089 1.071 -0.676
H6 1.450 -1.251 0.000
H7 -0.061 -2.198 0.000
H8 -1.108 -0.618 1.563
H9 -1.108 -0.618 -1.563
H10 -0.141 1.968 1.302
H11 -0.141 1.968 -1.302
H12 0.581 -0.474 -2.093
H13 0.581 -0.474 2.093

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54651.54652.38592.38591.10431.10212.20782.20783.43683.43682.21982.2198
C21.54652.45351.51572.36942.16842.22561.10822.98262.31103.42463.38951.1035
C31.54652.45352.36941.51572.16842.22562.98261.10823.42462.31101.10353.3895
C42.38591.51572.36941.35192.86633.33822.16282.98371.09502.17223.24092.2009
C52.38592.36941.51571.35192.86633.33822.98372.16282.17221.09502.20093.2409
H61.10432.16842.16842.86632.86631.78403.06403.06403.81903.81902.39592.3959
H71.10212.22562.22563.33823.33821.78402.45642.45644.36534.36532.78702.7870
H82.20781.10822.98262.16282.98373.06402.45643.12532.77353.97854.02991.7767
H92.20782.98261.10822.98372.16283.06402.45643.12533.97852.77351.77674.0299
H103.43682.31103.42461.09502.17223.81904.36532.77353.97852.60344.24362.6663
H113.43683.42462.31102.17221.09503.81904.36533.97852.77352.60342.66634.2436
H122.21983.38951.10353.24092.20092.39592.78704.02991.77674.24362.66634.1864
H132.21981.10353.38952.20093.24092.39592.78701.77674.02992.66634.24364.1864

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.358 C1 C2 H8 111.471
C1 C2 H13 112.712 C1 C3 C5 102.358
C1 C3 H9 111.471 C1 C3 H12 112.712
C2 C1 C3 104.975 C2 C1 H6 108.622
C2 C1 H7 113.276 C2 C4 C5 111.309
C2 C4 H10 123.751 C3 C1 H6 108.622
C3 C1 H7 113.276 C3 C5 C4 111.309
C3 C5 H11 123.751 C4 C2 H8 110.058
C4 C2 H13 113.403 C4 C5 H11 124.854
C5 C3 H9 110.058 C5 C3 H12 113.403
C5 C4 H10 124.854 H6 C1 H7 107.910
H8 C2 H13 106.899 H9 C3 H12 106.899
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability