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All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-233.948746
Energy at 298.15K-233.959729
HF Energy-233.071286
Nuclear repulsion energy233.444098
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 MP2/6-311G**
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 3213 3053 15.57      
2 A 3162 3005 20.05      
3 A 3155 2998 38.45      
4 A 3129 2974 19.07      
5 A 3119 2964 32.49      
6 A 3111 2956 29.36      
7 A 3089 2936 20.91      
8 A 3058 2906 37.91      
9 A 3053 2901 43.29      
10 A 3048 2896 31.53      
11 A 1702 1617 1.24      
12 A 1522 1447 1.07      
13 A 1511 1436 7.00      
14 A 1503 1428 2.51      
15 A 1498 1424 5.15      
16 A 1496 1421 4.55      
17 A 1425 1354 1.96      
18 A 1373 1304 1.32      
19 A 1350 1283 1.38      
20 A 1338 1271 2.13      
21 A 1284 1220 0.82      
22 A 1264 1201 1.32      
23 A 1250 1188 1.27      
24 A 1185 1126 0.78      
25 A 1159 1102 1.47      
26 A 1097 1042 1.35      
27 A 1059 1007 1.49      
28 A 1036 985 4.75      
29 A 1026 975 3.92      
30 A 957 910 1.85      
31 A 938 891 0.65      
32 A 913 868 0.26      
33 A 889 845 0.39      
34 A 839 798 1.49      
35 A 803 763 15.14      
36 A 643 611 1.07      
37 A 574 546 0.02      
38 A 435 414 3.62      
39 A 316 300 0.43      
40 A 249 237 2.31      
41 A 178 169 0.54      
42 A 170 161 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 32059.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 30463.3 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 MP2/6-311G**
ABC
0.23258 0.10125 0.07538

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.755 0.071 -0.001
H2 -0.333 2.182 -0.089
C3 0.034 1.161 -0.028
H4 -2.653 -0.437 0.858
H5 -2.596 -0.570 -0.900
H6 -2.676 1.034 -0.138
C7 -2.252 0.030 -0.049
H8 0.027 -1.530 1.205
H9 -0.271 -2.009 -0.469
C10 0.078 -1.184 0.162
H11 1.643 -0.839 -1.284
H12 2.286 -1.255 0.315
C13 1.497 -0.707 -0.207
H14 1.840 0.995 1.138
H15 2.147 1.374 -0.560
C16 1.495 0.804 0.111

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.15471.34562.14452.14642.15251.49762.15242.18661.51562.86793.33332.39162.98123.23002.3697
H22.15471.08713.62563.65432.61002.88393.94804.20883.40033.80214.34043.42162.76352.65032.2980
C31.34561.08713.24973.26682.71512.55022.96003.21462.35252.85713.32072.37892.15622.18931.5106
H42.14453.62563.24971.76361.77641.09652.91553.14792.91614.81735.03624.29304.72445.32304.3943
H52.14643.65433.26681.76361.77721.09623.49812.76882.94284.26495.07784.15355.12655.13754.4329
H62.15252.61002.71511.77641.77721.09353.96023.89283.54884.84485.48344.52174.69284.85344.1849
C71.49762.88392.55021.09651.09621.09353.03322.87372.63574.17694.73043.82344.36844.62783.8295
H82.15243.94802.96002.91553.49813.96023.03321.76701.10013.04732.44372.19823.10904.00512.9665
H92.18664.20883.21463.14792.76883.89282.87371.76701.09632.38632.77832.21084.00754.15893.3717
C101.51563.40032.35252.91612.94283.54882.63571.10011.09632.15852.21411.54132.96663.36772.4416
H112.86793.80212.85714.81734.26494.84484.17693.04732.38632.15851.77321.09513.04432.38222.1607
H123.33334.34043.32075.03625.07785.48344.73042.44372.77832.21411.77321.09382.43732.77432.2156
C132.39163.42162.37894.29304.15354.52173.82342.19822.21081.54131.09511.09382.19602.20821.5441
H142.98122.76352.15624.72445.12654.69284.36843.10904.00752.96663.04432.43732.19601.76611.0995
H153.23002.65032.18935.32305.13754.85344.62784.00514.15893.36772.38222.77432.20821.76611.0953
C162.36972.29801.51064.39434.43294.18493.82952.96653.37172.44162.16072.21561.54411.09951.0953

picture of Cyclopentene, 1-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H2 124.336 C1 C3 C16 111.999
C1 C7 H4 110.567 C1 C7 H5 110.734
C1 C7 H6 111.396 C1 C10 H8 109.726
C1 C10 H9 112.699 C1 C10 C13 102.957
H2 C3 C16 123.590 C3 C1 C7 127.436
C3 C1 C10 110.471 C3 C16 C13 102.285
C3 C16 H14 110.407 C3 C16 H15 113.352
H4 C7 H5 107.082 H4 C7 H6 108.413
H5 C7 H6 108.509 C7 C1 C10 122.024
H8 C10 H9 107.123 H8 C10 C13 111.565
H9 C10 C13 112.810 C10 C13 H11 108.739
C10 C13 H12 113.241 C10 C13 C16 104.621
H11 C13 H12 108.215 H11 C13 C16 108.715
H12 C13 C16 113.149 C13 C16 H14 111.221
C13 C16 H15 112.462 H14 C16 H15 107.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability