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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-194.787249
Energy at 298.15K-194.796274
HF Energy-193.999297
Nuclear repulsion energy171.769534
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(2df,p)
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' 3269 3088 14.75      
2 A' 3189 3012 24.78      
3 A' 3152 2977 22.33      
4 A' 3123 2950 16.11      
5 A' 3087 2916 16.97      
6 A' 1665 1573 0.89      
7 A' 1529 1444 0.75      
8 A' 1505 1421 1.86      
9 A' 1340 1266 0.68      
10 A' 1251 1182 1.25      
11 A' 1135 1072 0.14      
12 A' 1082 1022 5.16      
13 A' 997 942 0.99      
14 A' 937 885 0.43      
15 A' 847 800 0.36      
16 A' 726 685 28.37      
17 A' 589 557 6.96      
18 A' 185 175 0.14      
19 A" 3244 3064 2.54      
20 A" 3152 2977 14.97      
21 A" 3090 2918 37.49      
22 A" 1511 1428 0.86      
23 A" 1390 1312 1.66      
24 A" 1343 1269 0.89      
25 A" 1313 1240 0.90      
26 A" 1230 1162 0.01      
27 A" 1158 1093 1.74      
28 A" 1061 1002 1.30      
29 A" 969 916 0.19      
30 A" 942 890 7.12      
31 A" 905 855 0.83      
32 A" 775 732 0.10      
33 A" 393 371 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 26042.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 24597.3 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 MP2/6-31G(2df,p)
ABC
0.24548 0.24257 0.13331

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.337 -1.175 0.000
C2 -0.087 -0.337 1.223
C3 -0.087 -0.337 -1.223
C4 -0.087 1.066 0.669
C5 -0.087 1.066 -0.669
H6 1.425 -1.270 0.000
H7 -0.087 -2.180 0.000
H8 -1.091 -0.608 1.570
H9 -1.091 -0.608 -1.570
H10 -0.134 1.951 1.292
H11 -0.134 1.951 -1.292
H12 0.586 -0.467 -2.074
H13 0.586 -0.467 2.074

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.54151.54152.37622.37621.09231.09062.19612.19613.41423.41422.20522.2052
C21.54152.44591.50832.35552.15632.21151.09642.97992.28923.40003.36701.0924
C31.54152.44592.35551.50832.15632.21152.97991.09643.40002.28921.09243.3670
C42.37621.50832.35551.33842.86133.31382.14952.97011.08292.15193.21312.1848
C52.37622.35551.50831.33842.86133.31382.97012.14952.15191.08292.18483.2131
H61.09232.15632.15632.86132.86131.76413.03823.03823.80393.80392.37642.3764
H71.09062.21152.21153.31383.31381.76412.43792.43794.32794.32792.77262.7726
H82.19611.09642.97992.14952.97013.03822.43793.13912.74553.95584.01321.7572
H92.19612.97991.09642.97012.14953.03822.43793.13913.95582.74551.75724.0132
H103.41422.28923.40001.08292.15193.80394.32792.74553.95582.58384.20572.6406
H113.41423.40002.28922.15191.08293.80394.32793.95582.74552.58382.64064.2057
H122.20523.36701.09243.21312.18482.37642.77264.01321.75724.20572.64064.1470
H132.20521.09243.36702.18483.21312.37642.77261.75724.01322.64064.20574.1470

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.361 C1 C2 H8 111.606
C1 C2 H13 112.592 C1 C3 C5 102.361
C1 C3 H9 111.606 C1 C3 H12 112.592
C2 C1 C3 105.003 C2 C1 H6 108.717
C2 C1 H7 113.214 C2 C4 C5 111.539
C2 C4 H10 123.284 C3 C1 H6 108.717
C3 C1 H7 113.214 C3 C5 C4 111.539
C3 C5 H11 123.284 C4 C2 H8 110.226
C4 C2 H13 113.334 C4 C5 H11 125.101
C5 C3 H9 110.226 C5 C3 H12 113.334
C5 C4 H10 125.101 H6 C1 H7 107.832
H8 C2 H13 106.799 H9 C3 H12 106.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability