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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-195.948529
Energy at 298.15K-195.958452
HF Energy-195.206485
Nuclear repulsion energy171.881727
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/TZVP
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 3204 3037 51.49      
2 A 3189 3023 4.38      
3 A 3176 3011 40.72      
4 A 3172 3006 21.22      
5 A 3169 3003 13.40      
6 A 3147 2983 15.11      
7 A 3146 2982 4.20      
8 A 3085 2924 24.55      
9 A 3080 2919 13.76      
10 A 3079 2919 39.35      
11 A 1723 1633 2.82      
12 A 1523 1443 10.15      
13 A 1522 1442 4.79      
14 A 1518 1439 2.71      
15 A 1499 1421 2.36      
16 A 1493 1415 4.21      
17 A 1454 1378 6.68      
18 A 1431 1357 2.43      
19 A 1424 1350 1.49      
20 A 1355 1285 4.60      
21 A 1314 1245 0.08      
22 A 1293 1226 0.06      
23 A 1181 1120 0.23      
24 A 1110 1052 4.73      
25 A 1070 1014 2.55      
26 A 1063 1008 0.01      
27 A 1053 998 2.16      
28 A 954 905 7.83      
29 A 931 882 0.23      
30 A 878 832 0.69      
31 A 800 759 3.03      
32 A 710 673 37.79      
33 A 565 535 4.48      
34 A 456 432 1.50      
35 A 311 295 0.07      
36 A 250 237 0.01      
37 A 225 214 0.02      
38 A 94 89 0.36      
39 A 36 34 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 30340.0 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 28759.3 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/TZVP
ABC
0.35788 0.08824 0.08040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.152 -0.274 -0.422
H2 2.631 0.695 -0.519
H3 2.897 -0.999 -0.089
H4 1.769 -0.587 -1.391
C5 0.999 -0.192 0.585
H6 0.554 -1.168 0.680
H7 1.391 0.107 1.553
C8 -2.050 -0.645 -0.081
H9 -2.452 -0.884 -1.066
H10 -1.448 -1.482 0.248
H11 -2.886 -0.528 0.608
C12 0.015 0.791 0.136
H13 0.367 1.751 0.023
C14 -1.286 0.598 -0.150
H15 -1.804 1.427 -0.456

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.08571.09111.08791.53272.13682.15104.23184.68903.85605.14862.45242.73613.55774.3068
H21.08571.76781.77412.16083.03702.48594.88885.35134.68735.76262.69912.55673.93624.4962
H31.09111.76781.77072.16922.47122.48734.95905.43884.38465.84373.40003.73824.47785.3028
H41.08791.77411.77072.15722.47023.04894.03814.24463.72035.06702.70383.07143.50474.2075
C51.53272.16082.16922.15721.07721.08693.15353.88822.78713.89991.46182.11892.52743.4008
H62.13683.03702.47122.47021.07721.75812.76253.48802.07213.50002.10352.99792.68213.6861
H72.15102.48592.48733.04891.08691.75813.88294.75593.50594.42642.09122.46893.21143.9995
C84.23184.88884.95904.03813.15352.76253.88291.09091.08191.09002.52403.40451.46012.1198
H94.68905.35135.43884.24463.88823.48804.75591.09091.75881.76593.21514.00952.09632.4761
H103.85604.68734.38463.72032.78712.07213.50591.08191.75881.76292.70533.71432.12363.0140
H115.14865.76265.84375.06703.89993.50004.42641.09001.76591.76293.22124.01442.09772.4745
C122.45242.69913.40002.70381.46182.10352.09122.52403.21512.70533.22121.02871.34602.0161
H132.73612.55673.73823.07142.11892.99792.46893.40454.00953.71434.01441.02872.02302.2470
C143.55773.93624.47783.50472.52742.68213.21141.46012.09632.12362.09771.34602.02301.0245
H154.30684.49625.30284.20753.40083.68613.99952.11982.47613.01402.47452.01612.24701.0245

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 108.649 C1 C5 H7 109.204
C1 C5 C12 109.940 H2 C1 H3 108.599
H2 C1 H4 109.415 H2 C1 C5 110.044
H3 C1 H4 108.714 H3 C1 C5 110.398
H4 C1 C5 109.641 C5 C12 H13 115.503
C5 C12 C14 128.298 H6 C5 H7 108.653
H6 C5 C12 110.977 H7 C5 C12 109.384
C8 C14 C12 128.130 C8 C14 H15 116.010
H9 C8 H10 108.085 H9 C8 H11 108.139
H9 C8 C14 109.670 H10 C8 H11 108.527
H10 C8 C14 112.466 H11 C8 C14 109.841
C12 C14 H15 115.861 H13 C12 C14 116.199
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability