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, 4-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-233.836406
Energy at 298.15K-233.847642
HF Energy-233.011652
Nuclear repulsion energy234.942330
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 3264 3064 26.44      
2 A 3240 3041 6.46      
3 A 3170 2975 24.47      
4 A 3167 2973 42.29      
5 A 3134 2941 33.08      
6 A 3129 2937 28.13      
7 A 3091 2901 32.88      
8 A 3090 2900 10.93      
9 A 3069 2880 34.80      
10 A 3068 2880 19.02      
11 A 1735 1628 1.57      
12 A 1564 1468 5.89      
13 A 1558 1462 2.02      
14 A 1557 1462 2.05      
15 A 1552 1457 1.60      
16 A 1473 1383 4.33      
17 A 1435 1347 2.64      
18 A 1424 1336 0.24      
19 A 1391 1305 2.85      
20 A 1351 1268 0.22      
21 A 1339 1257 2.84      
22 A 1283 1204 0.28      
23 A 1215 1140 0.02      
24 A 1188 1115 2.02      
25 A 1171 1099 0.25      
26 A 1149 1079 0.76      
27 A 1110 1042 2.15      
28 A 1026 963 6.47      
29 A 1011 949 0.70      
30 A 969 909 0.22      
31 A 966 907 4.47      
32 A 954 895 3.09      
33 A 933 876 0.00      
34 A 855 802 1.26      
35 A 793 744 0.39      
36 A 718 674 35.44      
37 A 581 545 3.63      
38 A 438 411 0.86      
39 A 401 376 0.07      
40 A 319 300 0.06      
41 A 259 243 0.01      
42 A 123 115 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 32630.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 30626.6 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 MP3/6-31G*
ABC
0.22669 0.10599 0.07835

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)
H1 2.442 -1.296 0.100
C2 1.557 -0.669 0.048
H3 2.442 1.296 0.100
C4 1.557 0.669 0.048
H5 -0.137 -1.579 1.031
H6 0.022 -2.070 -0.654
C7 0.150 -1.223 0.030
H8 0.022 2.070 -0.654
H9 -0.137 1.579 1.031
C10 0.150 1.223 0.030
H11 -0.747 0.000 -1.485
C12 -0.700 0.000 -0.388
H13 -2.675 -0.886 -0.165
H14 -2.675 0.886 -0.165
H15 -2.107 -0.000 1.261
C16 -2.121 -0.000 0.165

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08622.59202.15532.75602.64972.29404.21323.97263.40623.78963.43375.13985.56864.86984.7437
C21.08622.15541.33702.15932.19341.51203.21652.98072.35722.84712.39404.24234.51293.91613.7397
H32.59202.15541.08623.97294.21303.40622.64982.75612.29413.78953.43375.56865.13994.87004.7438
C42.15531.33701.08622.98103.21642.35722.19352.15931.51212.84712.39404.51294.24243.91623.7398
H52.75602.15933.97292.98101.76271.10064.02273.15842.98943.03322.19712.89043.73482.53522.6800
H62.64972.19344.21303.21641.76271.09634.13944.02253.36532.35922.20832.98604.03093.53333.0902
C72.29401.51203.40622.35721.10061.09633.36542.98922.44582.14411.54712.85153.53042.84652.5829
H84.21323.21652.64982.19354.02274.13943.36541.76271.09632.35942.20834.03092.98593.53333.0901
H93.97262.98072.75612.15933.15844.02252.98921.76271.10063.03322.19713.73482.89042.53532.6800
C103.40622.35722.29411.51212.98943.36532.44581.09631.10062.14401.54713.53032.85152.84652.5828
H113.78962.84713.78952.84713.03322.35922.14412.35943.03322.14401.09802.49892.49903.06462.1476
C123.43372.39403.43372.39402.19712.20831.54712.20832.19711.54711.09802.17562.17562.16761.5248
H135.13984.24235.56864.51292.89042.98602.85154.03093.73483.53032.49892.17561.77131.77221.0954
H145.56864.51295.13994.24243.73484.03093.53042.98592.89042.85152.49902.17561.77131.77221.0954
H154.86983.91614.87003.91622.53523.53332.84653.53332.53532.84653.06462.16761.77221.77221.0960
C164.74373.73974.74383.73982.68003.09022.58293.09012.68002.58282.14761.52481.09541.09541.0960

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 125.287 H1 C2 C7 123.150
C2 C4 H3 125.287 C2 C4 C10 111.505
C2 C7 H5 110.492 C2 C7 H6 113.514
C2 C7 C12 102.986 H3 C4 C10 123.154
C4 C2 C7 111.510 C4 C10 H8 113.519
C4 C10 H9 110.482 C4 C10 C12 102.986
H5 C7 H6 106.710 H5 C7 C12 111.035
H6 C7 C12 112.183 C7 C12 C10 104.451
C7 C12 H11 107.078 C7 C12 C16 114.446
H8 C10 H9 106.711 H8 C10 C12 112.190
H9 C10 C12 111.032 C10 C12 H11 107.081
C10 C12 C16 114.448 H11 C12 C16 108.846
C12 C16 H13 111.204 C12 C16 H14 111.205
C12 C16 H15 110.529 H13 C16 H14 107.899
H13 C16 H15 107.932 H14 C16 H15 107.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability