return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: MP2=FULL/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=FULL/6-311G*
 hartrees
Energy at 0K-233.983541
Energy at 298.15K-233.994718
HF Energy-233.052429
Nuclear repulsion energy235.201207
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=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3234 3063 22.61      
2 A 3207 3038 6.77      
3 A 3160 2993 38.41      
4 A 3157 2990 24.02      
5 A 3149 2982 28.73      
6 A 3125 2960 25.01      
7 A 3082 2919 28.10      
8 A 3068 2905 21.39      
9 A 3064 2902 41.59      
10 A 3036 2876 27.85      
11 A 1661 1573 0.48      
12 A 1539 1458 6.91      
13 A 1536 1455 4.37      
14 A 1534 1453 6.69      
15 A 1519 1439 3.31      
16 A 1441 1365 6.81      
17 A 1410 1335 6.36      
18 A 1364 1292 0.39      
19 A 1351 1280 0.53      
20 A 1341 1270 1.65      
21 A 1314 1245 1.56      
22 A 1249 1183 1.22      
23 A 1230 1165 0.28      
24 A 1167 1106 0.54      
25 A 1139 1078 4.72      
26 A 1124 1065 3.94      
27 A 1094 1036 2.87      
28 A 1028 974 2.12      
29 A 990 937 1.10      
30 A 970 919 1.23      
31 A 939 889 2.00      
32 A 935 885 1.41      
33 A 879 832 1.87      
34 A 846 801 1.18      
35 A 759 719 2.11      
36 A 733 695 40.82      
37 A 582 551 5.13      
38 A 501 474 3.26      
39 A 350 331 0.03      
40 A 291 275 0.14      
41 A 249 236 0.05      
42 A 132 125 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 32238.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 30532.6 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=FULL/6-311G*
ABC
0.22570 0.10617 0.07923

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.298 2.214 0.076
C2 0.098 1.202 0.078
H3 2.172 1.576 -0.388
C4 1.376 0.871 -0.162
H5 2.079 -0.828 0.956
H6 2.239 -1.040 -0.784
C7 1.597 -0.614 -0.007
H8 0.024 -2.073 0.544
H9 -0.099 -1.404 -1.089
C10 0.160 -1.165 -0.051
H11 -0.862 -0.056 1.513
C12 -0.742 -0.007 0.419
H13 -2.733 0.826 0.135
H14 -2.663 -0.935 0.010
H15 -2.040 0.070 -1.308
C16 -2.126 -0.011 -0.221

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08732.59252.15923.96004.21473.40554.32453.80653.41282.74542.29132.80383.93943.09032.8951
C21.08732.15821.34192.96923.21732.35623.30812.86192.37122.13561.51092.85643.49202.78812.5505
H32.59252.15821.08632.75622.64642.29614.33513.81143.41643.93443.41284.98925.46244.56624.5841
C42.15921.34191.08632.15292.18731.51003.31582.86572.37452.94532.36574.12024.42803.69113.6119
H53.96002.96922.75622.15291.76101.09822.43753.04302.19333.09102.98705.15454.83674.78574.4426
H64.21473.21732.64642.18731.76101.09442.78132.38542.20743.98213.37635.38954.96664.45104.5194
C73.40552.35622.29611.51001.09821.09442.21452.16141.53932.94372.45384.56564.27193.92293.7775
H84.32453.30814.33513.31582.43752.78132.21451.76891.09392.40602.20674.02172.96633.50493.0757
H93.80652.86193.81142.86573.04302.38542.16141.76891.09603.02752.15363.66202.82842.44692.6080
C103.41282.37123.41642.37452.19332.20741.53931.09391.09602.17261.54163.51752.83322.81912.5668
H112.74542.13563.93442.94533.09103.98212.94372.40603.02752.17261.10132.48552.50483.05982.1460
C122.29131.51093.41282.36572.98703.37632.45382.20672.15361.54161.10132.17702.17212.16191.5246
H132.80382.85644.98924.12025.15455.38954.56564.02173.66203.51752.48552.17701.76761.77101.0938
H143.93943.49205.46244.42804.83674.96664.27192.96632.82842.83322.50482.17211.76761.77151.0940
H153.09032.78814.56623.69114.78574.45103.92293.50492.44692.81913.05982.16191.77101.77151.0938
C162.89512.55054.58413.61194.44264.51943.77753.07572.60802.56682.14601.52461.09381.09401.0938

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 125.133 H1 C2 C12 122.907
C2 C4 H3 125.122 C2 C4 C7 111.279
C2 C12 C10 101.932 C2 C12 H11 108.663
C2 C12 C16 114.325 H3 C4 C7 123.523
C4 C2 C12 111.911 C4 C7 H5 110.261
C4 C7 H6 113.275 C4 C7 C10 102.280
H5 C7 H6 106.864 H5 C7 C10 111.429
H6 C7 C10 112.797 C7 C10 H8 113.416
C7 C10 H9 109.044 C7 C10 C12 105.586
H8 C10 H9 107.762 H8 C10 C12 112.606
H9 C10 C12 108.289 C10 C12 H11 109.449
C10 C12 C16 113.676 H11 C12 C16 108.546
C12 C16 H13 111.430 C12 C16 H14 111.028
C12 C16 H15 110.225 H13 C16 H14 107.792
H13 C16 H15 108.109 H14 C16 H15 108.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability