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

using model chemistry: HF/CEP-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/CEP-31G*
 hartrees
Energy at 0K-33.232547
Energy at 298.15K-33.242770
Nuclear repulsion energy96.152756
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/CEP-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 3348 3006 103.93      
2 A 3320 2982 33.81      
3 A 3310 2972 56.84      
4 A 3292 2956 45.76      
5 A 3278 2944 74.64      
6 A 3269 2936 33.27      
7 A 3262 2929 58.73      
8 A 3224 2895 34.76      
9 A 3216 2888 68.48      
10 A 3209 2882 68.22      
11 A 1893 1700 3.17      
12 A 1636 1469 4.55      
13 A 1622 1457 4.16      
14 A 1622 1456 2.28      
15 A 1614 1450 4.99      
16 A 1612 1447 4.04      
17 A 1567 1408 1.07      
18 A 1545 1387 0.53      
19 A 1525 1370 2.76      
20 A 1449 1301 16.85      
21 A 1399 1256 0.08      
22 A 1369 1230 0.07      
23 A 1259 1131 0.22      
24 A 1183 1063 8.24      
25 A 1157 1039 3.77      
26 A 1126 1011 0.01      
27 A 1104 991 0.89      
28 A 1094 983 1.59      
29 A 994 893 7.16      
30 A 916 823 1.36      
31 A 840 754 8.80      
32 A 784 704 41.63      
33 A 586 526 5.30      
34 A 493 443 1.14      
35 A 319 286 0.04      
36 A 272 244 0.06      
37 A 232 209 0.02      
38 A 130 116 0.35      
39 A 50 45 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 32059.6 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 28789.5 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/CEP-31G*
ABC
0.35993 0.08486 0.07756

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 2.170 -0.301 -0.422
H2 2.648 0.663 -0.611
H3 2.934 -0.989 -0.053
H4 1.799 -0.682 -1.377
C5 1.020 -0.157 0.597
H6 0.567 -1.129 0.781
H7 1.438 0.182 1.549
C8 -2.090 -0.660 -0.078
H9 -2.525 -0.892 -1.054
H10 -1.473 -1.503 0.226
H11 -2.918 -0.573 0.630
C12 -0.016 0.857 0.140
H13 0.357 1.870 0.024
C14 -1.317 0.648 -0.148
H15 -1.897 1.506 -0.469

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 C8 H9 H10 H11 C12 H13 C14 H15
C11.09251.09241.09221.54432.16942.15764.28944.77403.89045.20322.53692.86303.62444.4505
H21.09251.76681.76502.18793.07972.52254.94875.42004.73025.83562.77472.66603.99244.6248
H31.09241.76681.77022.18662.51432.48505.03535.55094.44575.90693.48533.84924.55645.4530
H41.09221.76501.77022.18632.52503.07164.10054.34113.73465.12782.82183.24803.60414.3900
C51.54432.18792.18662.18631.08801.09343.22183.97862.85653.95971.51992.20812.58113.5224
H62.16943.07972.51432.52501.08801.75132.83153.60302.14653.53232.16723.10012.75123.8178
H72.15762.52252.48503.07161.09341.75133.97554.86143.61394.51552.13432.51863.26894.1164
C84.28944.94875.03534.10053.22182.83153.97551.09331.08781.09332.57963.52161.52122.2100
H94.77405.42005.55094.34113.97863.60304.86141.09331.76571.75913.28364.13472.15692.5476
H103.89044.73024.44573.73462.85652.14653.61391.08781.76571.76582.77493.84222.18833.1170
H115.20325.83565.90695.12783.95973.53234.51551.09331.75911.76583.27264.13052.15832.5636
C122.53692.77473.48532.82181.51992.16722.13432.57963.28362.77493.27261.08511.34902.0807
H132.86302.66603.84923.24802.20813.10012.51863.52164.13473.84224.13051.08512.07982.3356
C143.62443.99244.55643.60412.58112.75123.26891.52122.15692.18832.15831.34902.07981.0844
H154.45054.62485.45304.39003.52243.81784.11642.21002.54763.11702.56362.08072.33561.0844

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 109.792 C1 C5 H7 108.563
C1 C5 C12 111.764 H2 C1 H3 107.927
H2 C1 H4 107.784 H2 C1 C5 110.986
H3 C1 H4 108.256 H3 C1 C5 110.888
H4 C1 C5 110.873 C5 C12 H13 114.886
C5 C12 C14 128.131 H6 C5 H7 106.807
H6 C5 C12 111.331 H7 C5 C12 108.410
C8 C14 C12 127.888 C8 C14 H15 114.995
H9 C8 H10 108.108 H9 C8 H11 107.132
H9 C8 C14 110.101 H10 C8 H11 108.121
H10 C8 C14 112.967 H11 C8 C14 110.211
C12 C14 H15 117.118 H13 C12 C14 116.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.393      
2 H 0.110      
3 H 0.132      
4 H 0.102      
5 C 0.002      
6 H 0.112      
7 H 0.069      
8 C -0.294      
9 H 0.107      
10 H 0.127      
11 H 0.109      
12 C -0.278      
13 H 0.214      
14 C -0.339      
15 H 0.219      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.001 -0.231 0.026 0.233
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.022 0.373 1.107
y 0.373 -32.491 -0.454
z 1.107 -0.454 -34.720
Traceless
 xyz
x 1.583 0.373 1.107
y 0.373 0.881 -0.454
z 1.107 -0.454 -2.464
Polar
3z2-r2-4.928
x2-y20.468
xy0.373
xz1.107
yz-0.454


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.529 0.392 0.594
y 0.392 6.828 -0.062
z 0.594 -0.062 5.960


<r2> (average value of r2) Å2
<r2> 138.657
(<r2>)1/2 11.775