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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-193.348062
Energy at 298.15K-193.357023
HF Energy-192.899793
Nuclear repulsion energy169.373555
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 MP2/3-21G*
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 3087 18.57      
2 A' 3173 3018 34.63      
3 A' 3135 2982 25.52      
4 A' 3114 2962 17.13      
5 A' 3086 2935 11.42      
6 A' 1650 1570 0.21      
7 A' 1595 1517 1.42      
8 A' 1575 1498 1.15      
9 A' 1355 1289 2.07      
10 A' 1291 1228 1.56      
11 A' 1185 1128 0.07      
12 A' 1108 1054 4.80      
13 A' 960 913 1.32      
14 A' 889 846 0.50      
15 A' 838 797 0.16      
16 A' 732 697 34.92      
17 A' 633 602 17.32      
18 A' 132 126 0.11      
19 A" 3215 3058 5.15      
20 A" 3135 2982 9.56      
21 A" 3086 2936 40.96      
22 A" 1586 1509 1.23      
23 A" 1414 1346 1.35      
24 A" 1382 1315 0.24      
25 A" 1363 1296 4.03      
26 A" 1256 1195 0.04      
27 A" 1218 1158 0.92      
28 A" 1035 985 0.29      
29 A" 973 926 0.01      
30 A" 934 889 1.05      
31 A" 888 845 4.83      
32 A" 795 756 0.32      
33 A" 391 372 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 26182.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 24907.2 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 MP2/3-21G*
ABC
0.23787 0.23570 0.12830

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.267 -1.222 0.000
C2 -0.070 -0.332 1.254
C3 -0.070 -0.332 -1.254
C4 -0.070 1.088 0.673
C5 -0.070 1.088 -0.673
H6 1.338 -1.447 0.000
H7 -0.290 -2.163 0.000
H8 -1.058 -0.580 1.662
H9 -1.058 -0.580 -1.662
H10 -0.104 1.973 1.299
H11 -0.104 1.973 -1.299
H12 0.671 -0.458 -2.050
H13 0.671 -0.458 2.050

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.57431.57432.42972.42971.09441.09342.22022.22023.46913.46912.22512.2251
C21.57432.50751.53402.39302.19042.23011.09773.08822.30523.43953.38841.0952
C31.57432.50752.39301.53402.19042.23013.08821.09773.43952.30521.09523.3884
C42.42971.53402.39301.34542.97663.32692.17653.03441.08482.16173.21772.1992
C52.42972.39301.53401.34542.97663.32693.03442.17652.16171.08482.19923.2177
H61.09442.19042.19042.97662.97661.77933.04213.04213.93223.93222.37212.3721
H71.09342.23012.23013.32693.32691.77932.41962.41964.33894.33892.83462.8346
H82.22021.09773.08822.17653.03443.04212.41963.32302.74924.02424.09671.7767
H92.22023.08821.09773.03442.17653.04212.41963.32304.02422.74921.77674.0967
H103.46912.30523.43951.08482.16173.93224.33892.74924.02422.59874.21072.6596
H113.46913.43952.30522.16171.08483.93224.33894.02422.74922.59872.65964.2107
H122.22513.38841.09523.21772.19922.37212.83464.09671.77674.21072.65964.1006
H132.22511.09523.38842.19923.21772.37212.83461.77674.09672.65964.21074.1006

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.820 C1 C2 H8 111.134
C1 C2 H13 111.670 C1 C3 C5 102.820
C1 C3 H9 111.134 C1 C3 H12 111.670
C2 C1 C3 105.569 C2 C1 H6 108.996
C2 C1 H7 112.173 C2 C4 C5 112.258
C2 C4 H10 122.415 C3 C1 H6 108.996
C3 C1 H7 112.173 C3 C5 C4 112.258
C3 C5 H11 122.415 C4 C2 H8 110.497
C4 C2 H13 112.468 C4 C5 H11 125.288
C5 C3 H9 110.497 C5 C3 H12 112.468
C5 C4 H10 125.288 H6 C1 H7 108.830
H8 C2 H13 108.233 H9 C3 H12 108.233
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability