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All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

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 C1 1A
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-233.993247
Energy at 298.15K-234.004427
HF Energy-233.039531
Nuclear repulsion energy235.599129
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 3267 3086 18.05      
2 A 3242 3062 2.87      
3 A 3187 3010 25.35      
4 A 3186 3010 15.29      
5 A 3147 2972 22.63      
6 A 3143 2969 18.54      
7 A 3102 2930 13.77      
8 A 3093 2922 18.73      
9 A 3074 2903 29.69      
10 A 3071 2901 14.40      
11 A 1663 1571 1.85      
12 A 1529 1444 6.92      
13 A 1527 1442 2.39      
14 A 1516 1432 0.68      
15 A 1506 1423 0.86      
16 A 1428 1348 3.24      
17 A 1388 1311 4.16      
18 A 1383 1306 0.24      
19 A 1349 1274 2.64      
20 A 1313 1240 0.19      
21 A 1294 1222 2.93      
22 A 1255 1185 0.28      
23 A 1188 1122 0.14      
24 A 1158 1094 2.34      
25 A 1143 1080 0.36      
26 A 1125 1062 0.15      
27 A 1090 1030 1.93      
28 A 1006 950 7.77      
29 A 999 944 0.55      
30 A 968 914 0.25      
31 A 943 891 2.80      
32 A 942 890 4.84      
33 A 912 861 0.01      
34 A 847 800 1.42      
35 A 775 732 0.32      
36 A 715 675 29.73      
37 A 565 534 2.32      
38 A 420 397 0.85      
39 A 397 375 0.10      
40 A 309 292 0.08      
41 A 257 243 0.01      
42 A 128 121 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 32274.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 30483.3 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
0.22872 0.10646 0.07874

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -2.438 1.293 0.074
C2 -1.553 0.670 0.036
H3 -2.438 -1.293 0.074
C4 -1.553 -0.670 0.036
H5 0.126 1.542 1.060
H6 -0.008 2.078 -0.611
C7 -0.149 1.217 0.048
H8 -0.008 -2.078 -0.611
H9 0.126 -1.542 1.060
C10 -0.149 -1.217 0.048
H11 0.717 -0.000 -1.481
C12 0.694 -0.000 -0.386
H13 2.669 0.883 -0.188
H14 2.669 -0.883 -0.187
H15 2.119 0.000 1.240
C16 2.119 -0.000 0.147

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08312.58602.15312.75802.64392.29074.21163.94743.39703.74743.41965.12965.55674.87834.7376
C21.08312.15311.33902.15152.18851.50733.21782.95952.35162.81112.38264.23294.50353.92223.7345
H32.58602.15311.08313.94744.21163.39702.64392.75802.29073.74743.41965.55675.12964.87834.7376
C42.15311.33901.08312.95953.21782.35162.18852.15151.50732.81102.38264.50354.23293.92233.7345
H52.75802.15153.94742.95951.75921.09803.98903.08412.95133.03002.18862.90783.72822.52652.6802
H62.64392.18854.21163.21781.75921.09314.15603.98903.36272.36662.20492.96154.01333.50243.0686
C72.29071.50733.39702.35161.09801.09313.36272.95132.43332.13671.54232.84673.52122.83642.5755
H84.21163.21782.64392.18853.98904.15603.36271.75921.09312.36662.20494.01332.96153.50243.0686
H93.94742.95952.75802.15153.08413.98902.95131.75921.09803.03002.18863.72822.90782.52652.6802
C103.39702.35162.29071.50732.95133.36272.43331.09311.09802.13671.54233.52122.84672.83642.5755
H113.74742.81113.74742.81103.03002.36662.13672.36663.03002.13671.09522.50182.50183.06072.1485
C123.41962.38263.41962.38262.18862.20491.54232.20492.18861.54231.09522.17162.17162.16181.5213
H135.12964.23295.55674.50352.90782.96152.84674.01333.72823.52122.50182.17161.76521.76611.0922
H145.55674.50355.12964.23293.72824.01333.52122.96152.90782.84672.50182.17161.76521.76611.0922
H154.87833.92224.87833.92232.52653.50242.83643.50242.52652.83643.06072.16181.76611.76611.0927
C164.73763.73454.73763.73452.68023.06862.57553.06862.68022.57552.14851.52131.09221.09221.0927

picture of Cyclopentene, 4-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.146 H1 C2 C7 123.500
C2 C4 H3 125.146 C2 C4 C10 111.284
C2 C7 H5 110.354 C2 C7 H6 113.666
C2 C7 C12 102.752 H3 C4 C10 123.500
C4 C2 C7 111.284 C4 C10 H8 113.665
C4 C10 H9 110.355 C4 C10 C12 102.752
H5 C7 H6 106.810 H5 C7 C12 110.857
H6 C7 C12 112.460 C7 C12 C10 104.161
C7 C12 H11 106.995 C7 C12 C16 114.425
H8 C10 H9 106.810 H8 C10 C12 112.459
H9 C10 C12 110.858 C10 C12 H11 106.995
C10 C12 C16 114.425 H11 C12 C16 109.315
C12 C16 H13 111.321 C12 C16 H14 111.321
C12 C16 H15 110.507 H13 C16 H14 107.817
H13 C16 H15 107.862 H14 C16 H15 107.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability