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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-194.346394
Energy at 298.15K-194.355357
HF Energy-193.897410
Nuclear repulsion energy169.213605
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 MP2/6-31G
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' 3233 3093 28.43      
2 A' 3138 3002 52.38      
3 A' 3099 2965 40.56      
4 A' 3078 2945 23.28      
5 A' 3050 2918 16.46      
6 A' 1661 1590 0.67      
7 A' 1581 1513 1.19      
8 A' 1562 1495 0.89      
9 A' 1368 1309 0.83      
10 A' 1269 1214 1.33      
11 A' 1174 1123 0.05      
12 A' 1118 1069 5.75      
13 A' 990 947 1.02      
14 A' 908 869 0.45      
15 A' 842 806 0.22      
16 A' 727 695 29.67      
17 A' 644 616 18.43      
18 A' 120 115 0.16      
19 A" 3202 3064 8.67      
20 A" 3098 2964 13.75      
21 A" 3051 2919 61.70      
22 A" 1572 1505 1.04      
23 A" 1412 1351 0.87      
24 A" 1373 1314 0.80      
25 A" 1354 1296 1.79      
26 A" 1256 1202 0.05      
27 A" 1191 1140 0.62      
28 A" 1064 1018 0.43      
29 A" 967 925 0.52      
30 A" 933 892 2.32      
31 A" 918 878 3.85      
32 A" 791 757 0.21      
33 A" 391 374 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 26066.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 24940.7 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 MP2/6-31G
ABC
0.23848 0.23498 0.12789

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.234 -1.225 0.000
C2 -0.061 -0.327 1.254
C3 -0.061 -0.327 -1.254
C4 -0.061 1.088 0.677
C5 -0.061 1.088 -0.677
H6 1.294 -1.518 0.000
H7 -0.366 -2.145 0.000
H8 -1.039 -0.570 1.703
H9 -1.039 -0.570 -1.703
H10 -0.090 1.978 1.305
H11 -0.090 1.978 -1.305
H12 0.695 -0.463 -2.041
H13 0.695 -0.463 2.041

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.57021.57022.42792.42791.09951.09832.22482.22483.47363.47362.22702.2270
C21.57022.50811.52812.39432.19712.22911.10293.12382.30593.44433.38391.1003
C31.57022.50812.39431.52812.19712.22913.12381.10293.44432.30591.10033.3839
C42.42791.52812.39431.35473.01443.31692.18083.06101.08952.17313.22032.1998
C52.42792.39431.52811.35473.01443.31693.06102.18082.17311.08952.19983.2203
H61.09952.19712.19713.01443.01441.77383.03993.03993.98023.98022.37462.3746
H71.09832.22912.22913.31693.31691.77382.41532.41534.33314.33312.84962.8496
H82.22481.10293.12382.18083.06103.03992.41533.40572.74764.05444.12781.7701
H92.22483.12381.10293.06102.18083.03992.41533.40574.05442.74761.77014.1278
H103.47362.30593.44431.08952.17313.98024.33312.74764.05442.60994.21612.6682
H113.47363.44432.30592.17311.08953.98024.33314.05442.74762.60992.66824.2161
H122.22703.38391.10033.22032.19982.37462.84964.12781.77014.21612.66824.0829
H132.22701.10033.38392.19983.22032.37462.84961.77014.12782.66824.21614.0829

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 103.176 C1 C2 H8 111.472
C1 C2 H13 111.802 C1 C3 C5 103.176
C1 C3 H9 111.472 C1 C3 H12 111.802
C2 C1 C3 106.001 C2 C1 H6 109.507
C2 C1 H7 112.089 C2 C4 C5 112.173
C2 C4 H10 122.623 C3 C1 H6 109.507
C3 C1 H7 112.089 C3 C5 C4 112.173
C3 C5 H11 122.623 C4 C2 H8 110.939
C4 C2 H13 112.622 C4 C5 H11 125.176
C5 C3 H9 110.939 C5 C3 H12 112.622
C5 C4 H10 125.176 H6 C1 H7 107.626
H8 C2 H13 106.920 H9 C3 H12 106.920
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability