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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-194.708157
Energy at 298.15K-194.717221
HF Energy-193.989345
Nuclear repulsion energy171.984673
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/6-31G**
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' 3298 3081 20.97      
2 A' 3214 3003 36.24      
3 A' 3178 2969 31.41      
4 A' 3147 2941 21.23      
5 A' 3111 2907 23.22      
6 A' 1697 1586 1.02      
7 A' 1564 1462 0.43      
8 A' 1539 1438 1.57      
9 A' 1373 1283 0.23      
10 A' 1272 1188 1.32      
11 A' 1157 1082 0.11      
12 A' 1101 1029 5.40      
13 A' 1009 943 0.84      
14 A' 945 883 0.41      
15 A' 861 804 0.39      
16 A' 728 681 29.12      
17 A' 602 563 8.13      
18 A' 186 174 0.16      
19 A" 3273 3058 5.18      
20 A" 3177 2969 19.14      
21 A" 3113 2909 47.88      
22 A" 1547 1445 0.33      
23 A" 1422 1329 1.05      
24 A" 1373 1283 1.01      
25 A" 1342 1254 1.21      
26 A" 1256 1173 0.01      
27 A" 1180 1102 1.67      
28 A" 1076 1005 1.14      
29 A" 966 903 0.06      
30 A" 953 890 5.86      
31 A" 923 863 0.86      
32 A" 784 733 0.12      
33 A" 394 369 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 26380.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 24650.3 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/6-31G**
ABC
0.24609 0.24318 0.13357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.332 -1.174 0.000
C2 -0.085 -0.336 1.222
C3 -0.085 -0.336 -1.222
C4 -0.085 1.065 0.670
C5 -0.085 1.065 -0.670
H6 1.417 -1.278 0.000
H7 -0.098 -2.174 0.000
H8 -1.086 -0.608 1.569
H9 -1.086 -0.608 -1.569
H10 -0.132 1.949 1.290
H11 -0.132 1.949 -1.290
H12 0.589 -0.467 -2.067
H13 0.589 -0.467 2.067

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.53871.53872.37402.37401.08981.08852.18992.18993.41053.41052.20012.2001
C21.53872.44301.50612.35402.15312.20631.09392.97742.28673.39623.36011.0901
C31.53872.44302.35401.50612.15312.20632.97741.09393.39622.28671.09013.3601
C42.37401.50612.35401.33962.86303.30722.14692.96891.08092.15073.20872.1809
C52.37402.35401.50611.33962.86303.30722.96892.14692.15071.08092.18093.2087
H61.08982.15312.15312.86302.86301.75993.02973.02973.80513.80512.37002.3700
H71.08852.20632.20633.30723.30721.75992.42732.42734.31984.31982.76772.7677
H82.18991.09392.97742.14692.96893.02972.42733.13902.74293.95284.00701.7539
H92.18992.97741.09392.96892.14693.02972.42733.13903.95282.74291.75394.0070
H103.41052.28673.39621.08092.15073.80514.31982.74293.95282.58074.19912.6384
H113.41053.39622.28672.15071.08093.80514.31983.95282.74292.58072.63844.1991
H122.20013.36011.09013.20872.18092.37002.76774.00701.75394.19912.63844.1350
H132.20011.09013.36012.18093.20872.37002.76771.75394.00702.63844.19914.1350

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.454 C1 C2 H8 111.459
C1 C2 H13 112.512 C1 C3 C5 102.454
C1 C3 H9 111.459 C1 C3 H12 112.512
C2 C1 C3 105.092 C2 C1 H6 108.796
C2 C1 H7 113.117 C2 C4 C5 111.487
C2 C4 H10 123.402 C3 C1 H6 108.796
C3 C1 H7 113.117 C3 C5 C4 111.487
C3 C5 H11 123.402 C4 C2 H8 110.319
C4 C2 H13 113.316 C4 C5 H11 125.038
C5 C3 H9 110.319 C5 C3 H12 113.316
C5 C4 H10 125.038 H6 C1 H7 107.795
H8 C2 H13 106.855 H9 C3 H12 106.855
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability