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All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-232.261672
Energy at 298.15K-232.272859
HF Energy-231.719846
Nuclear repulsion energy232.711409
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 MP2/3-21G*
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 3242 3085 22.83      
2 A 3213 3056 5.56      
3 A 3149 2996 51.92      
4 A 3144 2991 20.18      
5 A 3133 2980 15.86      
6 A 3129 2976 17.09      
7 A 3095 2944 5.41      
8 A 3072 2923 30.44      
9 A 3070 2920 27.83      
10 A 3069 2919 5.85      
11 A 1645 1565 0.87      
12 A 1603 1525 6.45      
13 A 1598 1520 2.45      
14 A 1582 1505 1.03      
15 A 1581 1504 1.11      
16 A 1489 1417 3.20      
17 A 1417 1348 0.09      
18 A 1406 1338 3.12      
19 A 1391 1323 0.26      
20 A 1341 1276 1.98      
21 A 1337 1272 6.54      
22 A 1299 1236 0.94      
23 A 1220 1161 0.33      
24 A 1184 1127 0.16      
25 A 1182 1124 3.52      
26 A 1142 1087 1.02      
27 A 1077 1025 0.72      
28 A 1008 959 1.91      
29 A 985 937 5.56      
30 A 972 925 0.08      
31 A 951 905 0.41      
32 A 933 888 2.45      
33 A 906 861 1.76      
34 A 815 775 2.13      
35 A 789 751 0.47      
36 A 720 685 41.51      
37 A 585 557 5.42      
38 A 430 409 1.09      
39 A 397 378 0.05      
40 A 323 307 0.16      
41 A 261 249 0.02      
42 A 102 97 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 32493.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 30911.1 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 MP2/3-21G*
ABC
0.22024 0.10421 0.07697

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -2.453 -1.301 -0.138
C2 -1.571 -0.673 -0.067
H3 -2.454 1.301 -0.138
C4 -1.571 0.673 -0.067
H5 0.161 -1.609 -0.999
H6 -0.048 -2.067 0.708
C7 -0.149 -1.245 -0.008
H8 -0.047 2.067 0.708
H9 0.161 1.608 -0.999
C10 -0.149 1.245 -0.009
H11 0.783 0.000 1.507
C12 0.715 0.000 0.412
H13 2.692 -0.889 0.120
H14 2.693 0.889 0.120
H15 2.068 -0.000 -1.289
C16 2.133 -0.000 -0.195

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08492.60122.16322.76922.66312.30844.22484.00443.43593.85683.46935.16875.59834.84344.7678
C21.08492.16321.34642.17782.20571.53363.23013.01222.38842.91102.43134.27324.54473.89763.7673
H32.60122.16321.08494.00484.22443.43582.66332.76952.30863.85663.46925.59835.16894.84374.7679
C42.16321.34641.08493.01243.22982.38832.20602.17781.53372.91102.43134.54464.27333.89773.7673
H52.76922.17784.00483.01241.77971.09954.05823.21693.03613.04212.21032.86003.72812.51182.6692
H62.66312.20574.22443.22981.77971.09574.13464.05783.39012.36682.22343.04004.07333.56913.1376
C72.30841.53363.43582.38831.09951.09573.39033.03582.48952.17171.57292.86683.55592.84702.6065
H84.22483.23012.66332.20604.05824.13463.39031.77971.09562.36702.22334.07323.04003.56913.1375
H94.00443.01222.76952.17783.21694.05783.03581.77971.09953.04192.21013.72802.86012.51182.6691
C103.43592.38842.30861.53373.03613.39012.48951.09561.09952.17151.57273.55582.86682.84712.6064
H113.85682.91103.85662.91103.04212.36682.17172.36703.04192.17151.09712.52152.52163.07732.1722
C123.46932.43133.46922.43132.21032.22341.57292.22332.21011.57271.09712.18722.18732.17341.5422
H135.16874.27325.59834.54462.86003.04002.86684.07323.72803.55582.52152.18721.77771.77961.0964
H145.59834.54475.16894.27333.72814.07333.55593.04002.86012.86682.52162.18731.77771.77961.0964
H154.84343.89764.84373.89772.51183.56912.84703.56912.51182.84713.07732.17341.77961.77961.0965
C164.76783.76734.76793.76732.66923.13762.60653.13752.66912.60642.17221.54221.09641.09641.0965

picture of Cyclopentene, 4-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.332 H1 C2 C7 122.747
C2 C4 H3 125.330 C2 C4 C10 111.878
C2 C7 H5 110.518 C2 C7 H6 112.996
C2 C7 C12 102.999 H3 C4 C10 122.752
C4 C2 C7 111.881 C4 C10 H8 113.007
C4 C10 H9 110.503 C4 C10 C12 103.001
H5 C7 H6 108.335 H5 C7 C12 110.346
H6 C7 C12 111.596 C7 C12 C10 104.633
C7 C12 H11 107.508 C7 C12 C16 113.587
H8 C10 H9 108.332 H8 C10 C12 111.612
H9 C10 C12 110.336 C10 C12 H11 107.509
C10 C12 C16 113.594 H11 C12 C16 109.624
C12 C16 H13 110.846 C12 C16 H14 110.851
C12 C16 H15 109.759 H13 C16 H14 108.331
H13 C16 H15 108.492 H14 C16 H15 108.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability