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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-194.670514
Energy at 298.15K-194.679523
HF Energy-193.975813
Nuclear repulsion energy170.995301
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3230 3076 24.87      
2 A' 3131 2981 45.73      
3 A' 3099 2951 42.90      
4 A' 3076 2929 15.58      
5 A' 3046 2900 26.54      
6 A' 1713 1631 0.79      
7 A' 1564 1489 0.70      
8 A' 1538 1464 1.46      
9 A' 1377 1311 0.41      
10 A' 1267 1207 1.22      
11 A' 1157 1102 0.08      
12 A' 1103 1050 5.91      
13 A' 1002 954 1.13      
14 A' 936 891 0.42      
15 A' 853 812 0.41      
16 A' 725 690 30.22      
17 A' 614 584 10.02      
18 A' 167 159 0.13      
19 A" 3205 3053 7.71      
20 A" 3096 2948 25.55      
21 A" 3046 2901 51.97      
22 A" 1547 1473 0.55      
23 A" 1418 1350 1.47      
24 A" 1368 1303 0.92      
25 A" 1342 1278 1.24      
26 A" 1259 1199 0.00      
27 A" 1180 1124 1.42      
28 A" 1074 1023 1.02      
29 A" 958 912 0.21      
30 A" 944 899 5.84      
31 A" 920 876 1.08      
32 A" 788 750 0.15      
33 A" 391 372 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 26065.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 24821.9 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 QCISD/6-31G*
ABC
0.24325 0.24071 0.13168

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.301 -1.191 0.000
C2 -0.078 -0.333 1.231
C3 -0.078 -0.333 -1.231
C4 -0.078 1.073 0.670
C5 -0.078 1.073 -0.670
H6 1.387 -1.358 0.000
H7 -0.182 -2.175 0.000
H8 -1.077 -0.594 1.616
H9 -1.077 -0.594 -1.616
H10 -0.119 1.961 1.298
H11 -0.119 1.961 -1.298
H12 0.624 -0.465 -2.065
H13 0.624 -0.465 2.065

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54711.54712.39112.39111.09801.09672.20602.20603.43483.43482.21252.2125
C21.54712.46121.51392.36442.17002.21751.10173.02762.29613.41493.37211.0985
C31.54712.46122.36441.51392.17002.21753.02761.10173.41492.29611.09853.3721
C42.39111.51392.36441.34022.91603.31812.16092.99991.08872.15973.21532.1917
C52.39112.36441.51391.34022.91603.31812.99992.16092.15971.08872.19173.2153
H61.09802.17002.17002.91602.91601.76883.04363.04363.86903.86902.37532.3753
H71.09672.21752.21753.31813.31811.76882.43152.43154.33584.33582.79992.7999
H82.20601.10173.02762.16092.99993.04362.43153.23122.74713.99184.05671.7644
H92.20603.02761.10172.99992.16093.04362.43153.23123.99182.74711.76444.0567
H103.43482.29613.41491.08872.15973.86904.33582.74713.99182.59604.21282.6509
H113.43483.41492.29612.15971.08873.86904.33583.99182.74712.59602.65094.2128
H122.21253.37211.09853.21532.19172.37532.79994.05671.76444.21282.65094.1298
H132.21251.09853.37212.19173.21532.37532.79991.76444.05672.65094.21284.1298

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.727 C1 C2 H8 111.677
C1 C2 H13 112.393 C1 C3 C5 102.727
C1 C3 H9 111.677 C1 C3 H12 112.393
C2 C1 C3 105.390 C2 C1 H6 109.070
C2 C1 H7 112.912 C2 C4 C5 111.732
C2 C4 H10 122.991 C3 C1 H6 109.070
C3 C1 H7 112.912 C3 C5 C4 111.732
C3 C5 H11 122.991 C4 C2 H8 110.415
C4 C2 H13 113.103 C4 C5 H11 125.222
C5 C3 H9 110.415 C5 C3 H12 113.103
C5 C4 H10 125.222 H6 C1 H7 107.409
H8 C2 H13 106.626 H9 C3 H12 106.626
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability