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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-39.527350
Energy at 298.15K-39.538461
HF Energy-38.742659
Nuclear repulsion energy127.146144
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/CEP-121G*
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 3219 3067 27.71      
2 A 3193 3042 9.02      
3 A 3150 3001 50.19      
4 A 3146 2998 29.99      
5 A 3139 2991 36.06      
6 A 3117 2970 27.92      
7 A 3068 2923 33.80      
8 A 3053 2909 39.97      
9 A 3049 2906 39.33      
10 A 3029 2886 33.48      
11 A 1634 1557 1.28      
12 A 1538 1465 4.53      
13 A 1534 1462 4.48      
14 A 1530 1458 4.62      
15 A 1517 1445 2.29      
16 A 1439 1371 4.65      
17 A 1405 1338 4.85      
18 A 1358 1294 0.46      
19 A 1349 1286 0.52      
20 A 1336 1273 2.05      
21 A 1305 1244 1.14      
22 A 1240 1181 1.16      
23 A 1221 1164 0.47      
24 A 1158 1103 0.97      
25 A 1127 1074 3.73      
26 A 1117 1064 4.88      
27 A 1085 1033 3.05      
28 A 1019 970 1.65      
29 A 980 934 1.00      
30 A 959 914 1.22      
31 A 932 888 0.20      
32 A 926 883 3.44      
33 A 868 827 1.95      
34 A 836 797 0.99      
35 A 752 716 6.45      
36 A 734 699 41.33      
37 A 577 550 5.09      
38 A 493 470 2.72      
39 A 345 328 0.02      
40 A 286 273 0.11      
41 A 244 232 0.06      
42 A 127 121 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 32066.5 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 30553.0 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/CEP-121G*
ABC
0.22238 0.10495 0.07833

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.299 2.239 0.091
C2 0.106 1.227 0.091
H3 2.182 1.625 -0.397
C4 1.396 0.909 -0.163
H5 2.131 -0.800 0.945
H6 2.270 -1.002 -0.807
C7 1.636 -0.586 -0.014
H8 0.075 -2.061 0.564
H9 -0.072 -1.405 -1.081
C10 0.193 -1.156 -0.044
H11 -0.852 -0.054 1.528
C12 -0.726 0.001 0.433
H13 -2.736 0.815 0.138
H14 -2.641 -0.951 -0.000
H15 -2.018 0.076 -1.310
C16 -2.115 -0.014 -0.222

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08992.60122.16903.98354.23163.42564.34213.83383.43282.76162.30402.82343.95863.09762.9112
C21.08992.16911.35242.99003.23352.37473.32202.88562.38802.15021.52052.87213.50652.79202.5635
H32.60122.16911.08892.77212.66032.30954.35293.83743.43713.96573.43225.01275.48174.56804.6023
C42.16901.35241.08892.16522.19761.52133.33032.88922.39232.97282.38324.14384.44723.69603.6307
H53.98352.99002.77212.16521.76911.10062.44213.05382.20533.13013.01105.19154.86714.80324.4737
H64.23163.23352.66032.19761.76911.09692.79592.39222.21824.01233.39375.40884.97664.44984.5330
C73.42562.37472.30951.52131.10061.09692.22382.17381.55192.97542.47444.59374.29223.93313.8004
H84.34213.32204.35293.33032.44212.79592.22381.77681.09662.41272.21604.04452.98773.53033.0993
H93.83382.88563.83742.88923.05382.39222.17381.77681.09863.03952.16663.67532.82302.45582.6162
C103.43282.38803.43712.39232.20532.21821.55191.09661.09862.18591.55223.53502.84112.83012.5811
H112.76162.15023.96572.97283.13014.01232.97542.41273.03952.18591.10332.49712.51813.07132.1586
C122.30401.52053.43222.38323.01103.39372.47442.21602.16661.55221.10332.18902.18212.17171.5364
H132.82342.87215.01274.14385.19155.40884.59374.04453.67533.53502.49712.18901.77431.77771.0967
H143.95863.50655.48174.44724.86714.97664.29222.98772.82302.84112.51812.18211.77431.77801.0969
H153.09762.79204.56803.69604.80324.44983.93313.53032.45582.83013.07132.17171.77771.77801.0967
C162.91122.56354.60233.63074.47374.53303.80043.09932.61622.58112.15861.53641.09671.09691.0967

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 124.920 H1 C2 C12 123.070
C2 C4 H3 125.018 C2 C4 C7 111.315
C2 C12 C10 102.000 C2 C12 H11 109.031
C2 C12 C16 113.979 H3 C4 C7 123.605
C4 C2 C12 111.972 C4 C7 H5 110.312
C4 C7 H6 113.145 C4 C7 C10 102.233
H5 C7 H6 107.233 H5 C7 C10 111.346
H6 C7 C10 112.610 C7 C10 H8 113.083
C7 C10 H9 108.997 C7 C10 C12 105.714
H8 C10 H9 108.072 H8 C10 C12 112.425
H9 C10 C12 108.423 C10 C12 H11 109.643
C10 C12 C16 113.374 H11 C12 C16 108.605
C12 C16 H13 111.378 C12 C16 H14 110.816
C12 C16 H15 109.999 H13 C16 H14 107.966
H13 C16 H15 108.283 H14 C16 H15 108.298
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability