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

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-33.611063
Energy at 298.15K-33.620922
HF Energy-33.161658
Nuclear repulsion energy96.005766
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 3111 3036 82.38      
2 A 3082 3008 33.93      
3 A 3076 3002 32.19      
4 A 3069 2995 47.07      
5 A 3067 2993 46.84      
6 A 3048 2975 34.28      
7 A 3036 2963 9.13      
8 A 2985 2914 37.33      
9 A 2963 2892 36.97      
10 A 2960 2889 45.60      
11 A 1652 1612 2.79      
12 A 1535 1498 10.28      
13 A 1525 1489 0.54      
14 A 1523 1486 7.21      
15 A 1511 1474 1.95      
16 A 1504 1468 6.72      
17 A 1456 1421 5.85      
18 A 1443 1409 4.09      
19 A 1424 1390 2.29      
20 A 1374 1341 2.99      
21 A 1305 1274 0.57      
22 A 1291 1260 0.21      
23 A 1183 1155 0.12      
24 A 1099 1073 6.10      
25 A 1076 1050 2.75      
26 A 1061 1036 0.45      
27 A 1033 1009 1.96      
28 A 932 909 6.23      
29 A 915 893 1.04      
30 A 845 825 0.41      
31 A 785 766 1.85      
32 A 710 693 50.16      
33 A 564 550 3.82      
34 A 457 446 2.28      
35 A 301 294 0.07      
36 A 236 230 0.00      
37 A 212 207 0.02      
38 A 93 91 0.27      
39 A 31 31 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 29736.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 29023.0 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
0.28523 0.09642 0.08337

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)
C1 1.941 -0.604 -0.414
H2 2.353 0.071 -1.184
H3 2.779 -1.134 0.073
H4 1.300 -1.346 -0.920
C5 1.100 0.212 0.631
H6 0.686 -0.478 1.388
H7 1.764 0.914 1.166
C8 -1.873 -0.814 0.105
H9 -2.223 -1.354 -0.793
H10 -1.119 -1.441 0.605
H11 -2.738 -0.708 0.785
C12 -0.031 1.014 -0.036
H13 0.231 2.022 -0.385
C14 -1.308 0.562 -0.277
H15 -2.008 1.238 -0.786

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.10391.10401.10361.57032.19952.19823.85574.24783.33194.83132.57893.13423.45484.3735
H21.10391.79261.78482.21013.11362.56514.50644.80814.18785.51342.80882.99113.80304.5315
H31.10401.79261.79422.22272.55712.53294.66345.08063.94555.57853.53814.08164.43835.4105
H41.10361.78481.79422.20762.54123.11063.37733.52492.86114.42942.84973.57373.29464.1993
C51.57032.21012.22272.20761.10441.10503.18883.93922.76643.94901.53852.25042.59703.5663
H62.19953.11362.55712.54121.10441.77512.88203.73892.18963.48342.18313.09822.79783.8631
H72.19822.56512.53293.11061.10501.77514.16474.98773.76464.80032.16312.44643.41254.2597
C83.85574.50644.66343.37733.18882.88204.16471.10481.10141.10472.59893.56511.53612.2410
H94.24784.80815.08063.52493.93923.73894.98771.10481.78371.78163.31384.19312.18502.6006
H103.33194.18783.94552.86112.76642.18963.76461.10141.78371.78662.76033.84622.19713.1468
H114.83135.51345.57854.42943.94903.48344.80031.10471.78161.78663.31114.19902.18772.6051
C122.57892.80883.53812.84971.53852.18312.16312.59893.31382.76033.31111.09861.37552.1261
H133.13422.99114.08163.57372.25043.09822.44643.56514.19313.84624.19901.09862.12362.4057
C143.45483.80304.43833.29462.59702.79783.41251.53612.18502.19712.18771.37552.12361.0979
H154.37354.53155.41054.19933.56633.86314.25972.24102.60063.14682.60512.12612.40571.0979

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 109.402 C1 C5 H7 109.269
C1 C5 C12 112.099 H2 C1 H3 108.565
H2 C1 H4 107.898 H2 C1 C5 110.252
H3 C1 H4 108.735 H3 C1 C5 111.234
H4 C1 C5 110.072 C5 C12 H13 116.157
C5 C12 C14 125.955 H6 C5 H7 106.913
H6 C5 C12 110.303 H7 C5 C12 108.711
C8 C14 C12 126.312 C8 C14 H15 115.585
H9 C8 H10 107.892 H9 C8 H11 107.475
H9 C8 C14 110.589 H10 C8 H11 108.159
H10 C8 C14 111.756 H11 C8 C14 110.811
C12 C14 H15 118.102 H13 C12 C14 117.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability