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All results from a given calculation for C5H8 (Cyclopentene)

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

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/6-31+G**
 hartrees
Energy at 0K-194.717439
Energy at 298.15K-194.726490
HF Energy-193.993084
Nuclear repulsion energy171.806504
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/6-31+G**
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' 3289 3089 20.95      
2 A' 3202 3007 37.92      
3 A' 3169 2976 26.57      
4 A' 3134 2943 26.00      
5 A' 3099 2910 24.94      
6 A' 1677 1575 2.92      
7 A' 1550 1455 1.14      
8 A' 1523 1431 2.73      
9 A' 1364 1281 0.89      
10 A' 1258 1181 1.73      
11 A' 1149 1079 0.25      
12 A' 1096 1029 8.42      
13 A' 1003 942 1.53      
14 A' 939 882 0.71      
15 A' 858 806 0.57      
16 A' 719 675 46.07      
17 A' 600 564 11.64      
18 A' 189 177 0.15      
19 A" 3264 3066 6.05      
20 A" 3169 2976 21.95      
21 A" 3102 2913 49.66      
22 A" 1532 1438 1.61      
23 A" 1412 1326 1.89      
24 A" 1361 1278 0.84      
25 A" 1334 1253 1.72      
26 A" 1242 1166 0.00      
27 A" 1165 1094 1.99      
28 A" 1070 1005 1.32      
29 A" 959 901 0.53      
30 A" 945 888 7.00      
31 A" 918 862 1.58      
32 A" 781 734 0.21      
33 A" 394 370 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 26231.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 24636.1 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=FULL/6-31+G**
ABC
0.24555 0.24265 0.13334

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.336 -1.174 0.000
C2 -0.087 -0.338 1.222
C3 -0.087 -0.338 -1.222
C4 -0.087 1.066 0.672
C5 -0.087 1.066 -0.672
H6 1.422 -1.274 0.000
H7 -0.093 -2.175 0.000
H8 -1.089 -0.610 1.566
H9 -1.089 -0.610 -1.566
H10 -0.133 1.952 1.291
H11 -0.133 1.952 -1.291
H12 0.587 -0.467 -2.070
H13 0.587 -0.467 2.070

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54011.54012.37612.37611.09081.08932.19122.19123.41373.41372.20172.2017
C21.54012.44461.50772.35732.15612.20681.09462.97542.29073.39983.36311.0904
C31.54012.44462.35731.50772.15612.20682.97541.09463.39982.29071.09043.3631
C42.37611.50772.35731.34332.86463.30982.14832.97011.08172.15373.21262.1816
C52.37612.35731.50771.34332.86463.30982.97012.14832.15371.08172.18163.2126
H61.09082.15612.15612.86462.86461.76253.03343.03343.80683.80682.37392.3739
H71.08932.20682.20683.30983.30981.76252.42752.42754.32394.32392.76842.7684
H82.19121.09462.97542.14832.97013.03342.42753.13132.74863.95474.00621.7565
H92.19122.97541.09462.97012.14833.03342.42753.13133.95472.74861.75654.0062
H103.41372.29073.39981.08172.15373.80684.32392.74863.95472.58204.20292.6409
H113.41373.39982.29072.15371.08173.80684.32393.95472.74862.58202.64094.2029
H122.20173.36311.09043.21262.18162.37392.76844.00621.75654.20292.64094.1403
H132.20171.09043.36312.18163.21262.37392.76841.75654.00622.64094.20294.1403

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.447 C1 C2 H8 111.420
C1 C2 H13 112.527 C1 C3 C5 102.447
C1 C3 H9 111.420 C1 C3 H12 112.527
C2 C1 C3 105.058 C2 C1 H6 108.877
C2 C1 H7 113.010 C2 C4 C5 111.421
C2 C4 H10 123.578 C3 C1 H6 108.877
C3 C1 H7 113.010 C3 C5 C4 111.421
C3 C5 H11 123.578 C4 C2 H8 110.274
C4 C2 H13 113.234 C4 C5 H11 124.931
C5 C3 H9 110.274 C5 C3 H12 113.234
C5 C4 H10 124.931 H6 C1 H7 107.891
H8 C2 H13 106.999 H9 C3 H12 106.999
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability