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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-195.158387
Energy at 298.15K-195.168718
Nuclear repulsion energy171.589844
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 HF/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 3314 2992 68.79      
2 A 3286 2966 20.57      
3 A 3281 2962 24.63      
4 A 3255 2938 56.92      
5 A 3249 2932 49.73      
6 A 3233 2918 7.03      
7 A 3222 2908 38.56      
8 A 3180 2870 22.78      
9 A 3177 2867 53.43      
10 A 3172 2863 44.71      
11 A 1900 1715 1.53      
12 A 1636 1477 4.61      
13 A 1626 1467 4.78      
14 A 1624 1466 1.76      
15 A 1614 1457 3.37      
16 A 1612 1455 2.59      
17 A 1573 1420 3.15      
18 A 1546 1395 1.02      
19 A 1538 1388 2.12      
20 A 1463 1321 11.64      
21 A 1411 1273 0.05      
22 A 1388 1253 0.07      
23 A 1270 1147 0.17      
24 A 1192 1076 4.60      
25 A 1174 1059 2.95      
26 A 1137 1027 0.03      
27 A 1123 1014 0.59      
28 A 1094 987 2.12      
29 A 998 901 7.15      
30 A 920 830 1.34      
31 A 856 773 5.64      
32 A 790 713 27.70      
33 A 607 548 5.21      
34 A 511 462 1.05      
35 A 324 293 0.03      
36 A 282 254 0.02      
37 A 235 212 0.01      
38 A 133 120 0.23      
39 A 57 51 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 32001.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 28884.7 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 HF/6-31G**
ABC
0.37336 0.08570 0.07849

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.182 -0.293 -0.414
H2 2.660 0.669 -0.574
H3 2.939 -0.981 -0.047
H4 1.835 -0.654 -1.376
C5 1.021 -0.175 0.578
H6 0.581 -1.153 0.739
H7 1.412 0.147 1.542
C8 -2.068 -0.677 -0.077
H9 -2.508 -0.908 -1.044
H10 -1.461 -1.521 0.222
H11 -2.888 -0.588 0.630
C12 -0.017 0.818 0.124
H13 0.353 1.826 0.006
C14 -1.293 0.610 -0.150
H15 -1.873 1.464 -0.468

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.08631.08581.08551.53242.15202.14744.28074.77263.89675.18562.52222.83103.60114.4203
H21.08631.75481.75392.17463.06022.51124.94055.42384.73395.81482.77022.64483.97634.6035
H31.08581.75481.75832.17262.49082.47565.01565.53764.44045.87943.46423.81684.52255.4137
H41.08551.75391.75832.17112.50893.05574.11304.36293.76375.13212.80143.20303.59014.3658
C51.53242.17462.17262.17111.08371.08893.19673.95242.84513.93091.50632.18602.54983.4864
H62.15203.06022.49082.50891.08371.73932.81283.57572.13853.51732.14973.07652.72303.7854
H72.14742.51122.47563.05571.08891.73933.92584.81373.57484.45722.12162.50973.22444.0702
C84.28074.94055.01564.11303.19672.81283.92581.08721.08211.08732.54613.48351.50412.1845
H94.77265.42385.53764.36293.95243.57574.81371.08721.75381.74673.24864.09512.14072.5221
H103.89674.73394.44043.76372.84512.13853.57481.08211.75381.75402.75083.81342.17023.0910
H115.18565.81485.87945.13213.93093.51734.45721.08731.74671.75403.23704.08962.14192.5383
C122.52222.77023.46422.80141.50632.14972.12162.54613.24862.75083.23701.08041.32212.0529
H132.83102.64483.81683.20302.18603.07652.50973.48354.09513.81344.08961.08042.05292.3054
C143.60113.97634.52253.59012.54982.72303.22441.50412.14072.17022.14191.32212.05291.0795
H154.42034.60355.41374.36583.48643.78544.07022.18452.52213.09102.53832.05292.30541.0795

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 109.496 C1 C5 H7 108.831
C1 C5 C12 112.193 H2 C1 H3 107.776
H2 C1 H4 107.725 H2 C1 C5 111.136
H3 C1 H4 108.153 H3 C1 C5 111.000
H4 C1 C5 110.907 C5 C12 H13 114.360
C5 C12 C14 128.592 H6 C5 H7 106.370
H6 C5 C12 111.144 H7 C5 C12 108.608
C8 C14 C12 128.436 C8 C14 H15 114.452
H9 C8 H10 107.896 H9 C8 H11 106.886
H9 C8 C14 110.365 H10 C8 H11 107.906
H10 C8 C14 113.091 H11 C8 C14 110.458
C12 C14 H15 117.112 H13 C12 C14 117.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.330 -0.211    
2 H 0.110 0.049    
3 H 0.111 0.025    
4 H 0.118 0.041    
5 C -0.244 0.424    
6 H 0.116 -0.060    
7 H 0.120 -0.080    
8 C -0.358 0.056    
9 H 0.122 0.005    
10 H 0.119 0.014    
11 H 0.123 -0.000    
12 C -0.119 -0.354    
13 H 0.120 0.125    
14 C -0.130 -0.132    
15 H 0.121 0.097    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.018 -0.171 0.034 0.175
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.300 0.286 0.849
y 0.286 -32.670 -0.384
z 0.849 -0.384 -34.606
Traceless
 xyz
x 1.338 0.286 0.849
y 0.286 0.783 -0.384
z 0.849 -0.384 -2.121
Polar
3z2-r2-4.242
x2-y20.370
xy0.286
xz0.849
yz-0.384


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.473 0.361 0.697
y 0.361 7.063 -0.142
z 0.697 -0.142 5.942


<r2> (average value of r2) Å2
<r2> 165.117
(<r2>)1/2 12.850