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All results from a given calculation for C6H10 (Cyclopentene, 3-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-233.993596
Energy at 298.15K-234.004754
HF Energy-233.039725
Nuclear repulsion energy235.447240
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 3262 3081 15.05      
2 A 3236 3056 2.99      
3 A 3190 3013 23.86      
4 A 3187 3010 15.15      
5 A 3177 3001 21.06      
6 A 3150 2976 18.08      
7 A 3108 2936 19.15      
8 A 3094 2922 17.95      
9 A 3088 2917 29.07      
10 A 3062 2892 20.62      
11 A 1662 1570 0.57      
12 A 1529 1444 3.65      
13 A 1526 1441 4.50      
14 A 1521 1437 1.21      
15 A 1503 1420 1.51      
16 A 1424 1345 2.35      
17 A 1401 1323 5.36      
18 A 1353 1278 0.20      
19 A 1340 1266 1.25      
20 A 1327 1254 2.07      
21 A 1305 1233 0.62      
22 A 1238 1169 0.88      
23 A 1219 1151 0.22      
24 A 1160 1096 0.55      
25 A 1130 1068 3.93      
26 A 1118 1056 3.57      
27 A 1089 1029 2.46      
28 A 1023 966 1.57      
29 A 981 926 1.10      
30 A 967 914 1.08      
31 A 965 911 0.33      
32 A 934 882 1.96      
33 A 877 829 1.74      
34 A 840 793 1.02      
35 A 758 716 9.43      
36 A 746 705 18.84      
37 A 576 544 3.14      
38 A 496 468 2.00      
39 A 345 326 0.02      
40 A 285 269 0.13      
41 A 248 234 0.03      
42 A 131 124 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 32285.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 30493.4 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
0.22612 0.10636 0.07944

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 -0.303 2.207 0.078
C2 0.096 1.199 0.080
H3 2.163 1.575 -0.393
C4 1.371 0.872 -0.164
H5 2.082 -0.820 0.954
H6 2.239 -1.036 -0.783
C7 1.598 -0.611 -0.007
H8 0.029 -2.077 0.534
H9 -0.096 -1.393 -1.089
C10 0.162 -1.165 -0.050
H11 -0.867 -0.056 1.514
C12 -0.741 -0.009 0.424
H13 -2.728 0.828 0.125
H14 -2.663 -0.933 0.010
H15 -2.033 0.063 -1.309
C16 -2.123 -0.012 -0.223

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08412.58892.15463.95264.20933.40014.32073.78993.40592.73882.28442.78993.92803.08392.8854
C21.08412.15331.33842.96443.21412.35343.30782.84992.36822.13541.50912.84883.48722.78432.5462
H32.58892.15331.08322.74962.64062.29034.32983.79433.40993.93433.40724.97475.45324.55284.5734
C42.15461.33841.08322.15002.18561.50863.31442.85302.37162.94752.36294.10944.42253.68123.6046
H53.95262.96442.74962.15001.75731.09632.44343.04122.19473.09802.98585.15214.83964.77914.4413
H64.20933.21412.64062.18561.75731.09252.77512.38242.20643.98553.37565.38244.96654.44254.5154
C73.40012.35342.29031.50861.09631.09252.21442.15741.54022.94932.45404.56104.27313.91613.7752
H84.32073.30784.32983.31442.44342.77512.21441.76571.09142.41822.21024.02582.97183.49733.0772
H93.78992.84993.79432.85303.04122.38242.15741.76571.09413.02622.14983.65142.82932.43322.6008
C103.40592.36823.40992.37162.19472.20641.54021.09141.09412.17621.54213.51462.83472.81242.5649
H112.73882.13543.93432.94753.09803.98552.94932.41823.02622.17621.09872.48462.50153.05692.1441
C122.28441.50913.40722.36292.98583.37562.45402.21022.14981.54211.09872.17602.17202.16241.5255
H132.78992.84884.97474.10945.15215.38244.56104.02583.65143.51462.48462.17601.76561.76771.0922
H143.92803.48725.45324.42254.83964.96654.27312.97182.82932.83472.50152.17201.76561.76851.0923
H153.08392.78434.55283.68124.77914.44253.91613.49732.43322.81243.05692.16241.76771.76851.0923
C162.88542.54624.57343.60464.44134.51543.77523.07722.60082.56492.14411.52551.09221.09231.0923

picture of Cyclopentene, 3-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.269 H1 C2 C12 122.666
C2 C4 H3 125.210 C2 C4 C7 111.369
C2 C12 C10 101.818 C2 C12 H11 108.922
C2 C12 C16 114.081 H3 C4 C7 123.341
C4 C2 C12 112.020 C4 C7 H5 110.249
C4 C7 H6 113.370 C4 C7 C10 102.132
H5 C7 H6 106.802 H5 C7 C10 111.591
H6 C7 C10 112.769 C7 C10 H8 113.492
C7 C10 H9 108.785 C7 C10 C12 105.532
H8 C10 H9 107.781 H8 C10 C12 113.010
H9 C10 C12 108.068 C10 C12 H11 109.854
C10 C12 C16 113.469 H11 C12 C16 108.491
C12 C16 H13 111.382 C12 C16 H14 111.057
C12 C16 H15 110.290 H13 C16 H14 107.852
H13 C16 H15 108.038 H14 C16 H15 108.096
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability