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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-233.840535
Energy at 298.15K-233.851535
HF Energy-233.016843
Nuclear repulsion energy233.249517
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 MP3/6-31G*
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 3238 3040 16.22      
2 A 3181 2985 20.37      
3 A 3169 2974 40.45      
4 A 3146 2953 21.55      
5 A 3133 2941 40.94      
6 A 3124 2933 29.16      
7 A 3113 2921 12.01      
8 A 3086 2897 31.53      
9 A 3080 2891 42.12      
10 A 3074 2885 31.13      
11 A 1782 1673 1.42      
12 A 1575 1479 0.68      
13 A 1557 1462 2.38      
14 A 1554 1458 4.49      
15 A 1549 1454 1.20      
16 A 1540 1445 8.38      
17 A 1476 1385 2.29      
18 A 1413 1326 1.52      
19 A 1385 1300 0.68      
20 A 1379 1294 1.94      
21 A 1326 1244 0.72      
22 A 1292 1213 0.84      
23 A 1274 1195 1.29      
24 A 1214 1140 0.82      
25 A 1190 1117 0.87      
26 A 1129 1059 0.88      
27 A 1081 1015 1.62      
28 A 1062 996 4.56      
29 A 1053 988 4.32      
30 A 974 915 1.39      
31 A 950 892 0.51      
32 A 934 877 0.36      
33 A 904 848 0.42      
34 A 854 801 1.67      
35 A 820 769 13.78      
36 A 666 625 1.55      
37 A 590 554 0.09      
38 A 441 414 2.88      
39 A 325 305 0.48      
40 A 248 232 1.99      
41 A 178 167 0.47      
42 A 153 143 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 32603.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 30601.5 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 MP3/6-31G*
ABC
0.23233 0.10111 0.07503

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.756 0.073 -0.002
H2 -0.335 2.182 -0.080
C3 0.027 1.158 -0.026
H4 -2.655 -0.439 0.864
H5 -2.604 -0.567 -0.894
H6 -2.678 1.034 -0.127
C7 -2.253 0.030 -0.043
H8 -0.007 -1.579 1.166
H9 -0.260 -1.991 -0.527
C10 0.075 -1.188 0.141
H11 1.714 -0.879 -1.240
H12 2.273 -1.240 0.395
C13 1.507 -0.709 -0.178
H14 1.862 1.043 1.107
H15 2.129 1.368 -0.602
C16 1.493 0.813 0.098

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.15191.33832.14902.15042.15281.49872.15752.18681.51642.92193.32492.40043.00343.21782.3693
H22.15191.08733.62573.65682.61032.88383.97614.19753.40193.86184.32843.42922.74422.64622.2910
C31.33831.08733.24623.26442.71042.54472.98623.20172.35252.91023.31232.38722.15912.18871.5112
H42.14903.62573.24621.76301.77541.09702.89833.17432.92074.86845.01454.29854.75965.31914.4000
H52.15043.65683.26441.76301.77631.09673.46602.76742.93844.34325.08984.17575.15205.12144.4359
H62.15282.61032.71041.77541.77631.09383.95403.89303.54744.91795.47334.53374.70474.84164.1834
C71.49872.88382.54471.09701.09671.09383.01562.87892.63314.24184.72123.83424.39114.61543.8300
H82.15753.97612.98622.89833.46603.95403.01561.76051.09993.03972.43122.20393.22094.04653.0191
H92.18684.19753.20173.17432.76743.89302.87891.76051.09712.37462.79842.21074.04684.12203.3649
C101.51643.40192.35252.92072.93843.54742.63311.09991.09712.16562.21391.54373.01723.36192.4528
H112.92193.86182.91024.86844.34324.91794.24183.03972.37462.16561.76511.09523.03772.37252.1679
H123.32494.32843.31235.01455.08985.47334.72122.43122.79842.21391.76511.09412.42652.79542.2155
C132.40043.42922.38724.29854.17574.53373.83422.20392.21071.54371.09521.09412.20172.20891.5463
H143.00342.74422.15914.75965.15204.70474.39113.22094.04683.01723.03772.42652.20171.76041.0994
H153.21782.64622.18875.31915.12144.84164.61544.04654.12203.36192.37252.79542.20891.76041.0961
C162.36932.29101.51124.40004.43594.18343.83003.01913.36492.45282.16792.21551.54631.09941.0961

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 124.720 C1 C3 C16 112.367
C1 C7 H4 110.819 C1 C7 H5 110.948
C1 C7 H6 111.320 C1 C10 H8 110.076
C1 C10 H9 112.603 C1 C10 C13 103.327
H2 C3 C16 122.854 C3 C1 C7 127.432
C3 C1 C10 110.834 C3 C16 C13 102.660
C3 C16 H14 110.612 C3 C16 H15 113.208
H4 C7 H5 106.962 H4 C7 H6 108.266
H5 C7 H6 108.370 C7 C1 C10 121.683
H8 C10 H9 106.510 H8 C10 C13 111.850
H9 C10 C13 112.575 C10 C13 H11 109.112
C10 C13 H12 113.023 C10 C13 C16 105.077
H11 C13 H12 107.462 H11 C13 C16 109.120
H12 C13 C16 112.967 C13 C16 H14 111.533
C13 C16 H15 112.312 H14 C16 H15 106.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability