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All results from a given calculation for C5H10 (2-Pentene, (Z)-)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-195.789192
Energy at 298.15K-195.799243
HF Energy-195.140997
Nuclear repulsion energy171.345865
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 MP2/6-31G*
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 3217 3034 46.73      
2 A 3204 3021 11.06      
3 A 3199 3017 33.76      
4 A 3192 3010 28.89      
5 A 3182 3001 4.76      
6 A 3167 2987 18.10      
7 A 3160 2980 6.88      
8 A 3103 2926 26.60      
9 A 3100 2924 17.20      
10 A 3097 2920 25.30      
11 A 1753 1654 1.19      
12 A 1570 1481 8.02      
13 A 1563 1474 5.91      
14 A 1561 1472 2.56      
15 A 1548 1460 5.31      
16 A 1546 1458 1.44      
17 A 1485 1400 6.06      
18 A 1466 1382 2.11      
19 A 1458 1375 1.92      
20 A 1380 1301 4.62      
21 A 1338 1262 0.16      
22 A 1318 1243 0.17      
23 A 1203 1134 0.80      
24 A 1129 1065 4.02      
25 A 1097 1035 0.67      
26 A 1084 1022 0.09      
27 A 1073 1012 2.05      
28 A 997 940 0.29      
29 A 972 916 8.45      
30 A 892 841 1.18      
31 A 814 768 2.75      
32 A 737 695 33.14      
33 A 572 539 6.03      
34 A 477 450 1.29      
35 A 317 299 0.04      
36 A 260 245 0.02      
37 A 231 218 0.01      
38 A 116 109 0.27      
39 A 48 45 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 30813.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 29057.0 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 MP2/6-31G*
ABC
0.35875 0.08729 0.07968

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.173 -0.291 -0.416
H2 2.660 0.679 -0.554
H3 2.927 -1.000 -0.063
H4 1.814 -0.628 -1.392
C5 1.014 -0.183 0.577
H6 0.556 -1.167 0.712
H7 1.409 0.115 1.557
C8 -2.056 -0.678 -0.078
H9 -2.493 -0.924 -1.052
H10 -1.427 -1.515 0.229
H11 -2.885 -0.602 0.633
C12 -0.005 0.825 0.132
H13 0.378 1.840 0.017
C14 -1.301 0.615 -0.151
H15 -1.891 1.474 -0.470

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.09421.09401.09341.53002.15762.15434.26004.75193.85635.17542.50752.81943.59984.4308
H21.09421.77041.76842.17493.07202.51754.93015.41974.70385.81352.75492.62233.98134.6199
H31.09401.77041.77362.17672.50002.48434.99345.51054.39355.86753.45893.81704.52695.4314
H41.09341.76841.77362.17152.51063.06824.08724.33093.73045.11742.78233.18393.57604.3580
C51.53002.17492.17672.17151.09391.09803.17763.93732.80203.92191.49992.19282.55413.5040
H62.15763.07202.50002.51061.09391.75592.77253.53162.07023.48852.14903.09152.71483.7898
H72.15432.51752.48433.06821.09801.75593.91244.80763.52994.45032.12872.53163.24184.1043
C84.26004.93014.99344.08723.17762.77253.91241.09551.09141.09562.55173.50391.49962.1942
H94.75195.41975.51054.33093.93733.53164.80761.09551.76871.76033.26434.12692.14572.5405
H103.85634.70384.39353.73042.80202.07023.52991.09141.76871.76822.73993.81592.16783.1052
H115.17545.81355.86755.11743.92193.48854.45031.09561.76031.76823.25344.12242.14642.5530
C122.50752.75493.45892.78231.49992.14902.12872.55173.26432.73993.25341.09121.34322.0838
H132.81942.62233.81703.18392.19283.09152.53163.50394.12693.81594.12241.09122.08522.3495
C143.59983.98134.52693.57602.55412.71483.24181.49962.14572.16782.14641.34322.08521.0899
H154.43084.61995.43144.35803.50403.78984.10432.19422.54053.10522.55302.08382.34951.0899

picture of 2-Pentene, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C5 H6 109.504 C1 C5 H7 109.010
C1 C5 C12 111.696 H2 C1 H3 108.014
H2 C1 H4 107.870 H2 C1 C5 110.849
H3 C1 H4 108.355 H3 C1 C5 111.011
H4 C1 C5 110.626 C5 C12 H13 114.701
C5 C12 C14 127.799 H6 C5 H7 106.473
H6 C5 C12 110.927 H7 C5 C12 109.074
C8 C14 C12 127.607 C8 C14 H15 114.934
H9 C8 H10 107.952 H9 C8 H11 106.909
H9 C8 C14 110.586 H10 C8 H11 107.904
H10 C8 C14 112.631 H11 C8 C14 110.638
C12 C14 H15 117.458 H13 C12 C14 117.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability