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All results from a given calculation for C5H8 (Cyclopentene)

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 CS 1A'
Energy calculated at HF/CEP-31G
 hartrees
Energy at 0K-31.988345
Energy at 298.15K-31.997612
Nuclear repulsion energy92.249449
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' 3413 3076 46.45      
2 A' 3294 2970 150.83      
3 A' 3260 2939 84.93      
4 A' 3234 2915 47.88      
5 A' 3204 2888 42.58      
6 A' 1809 1631 3.46      
7 A' 1654 1491 1.78      
8 A' 1629 1469 2.47      
9 A' 1467 1323 1.05      
10 A' 1346 1213 2.61      
11 A' 1228 1107 0.04      
12 A' 1187 1070 14.17      
13 A' 1046 943 4.51      
14 A' 965 870 0.92      
15 A' 900 811 0.99      
16 A' 807 728 66.06      
17 A' 665 599 10.81      
18 A' 174 157 0.29      
19 A" 3375 3042 15.98      
20 A" 3257 2936 39.36      
21 A" 3206 2890 128.36      
22 A" 1638 1477 2.28      
23 A" 1512 1363 4.38      
24 A" 1454 1311 0.21      
25 A" 1445 1303 2.95      
26 A" 1342 1210 0.02      
27 A" 1254 1131 2.07      
28 A" 1135 1023 1.21      
29 A" 1092 985 0.00      
30 A" 992 894 6.72      
31 A" 964 869 5.13      
32 A" 834 752 0.78      
33 A" 417 376 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 27600.0 cm-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 24878.7 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/CEP-31G
ABC
0.23982 0.23789 0.12961

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.290 -1.186 0.000
C2 -0.077 -0.315 1.243
C3 -0.077 -0.315 -1.243
C4 -0.077 1.105 0.675
C5 -0.077 1.105 -0.675
H6 1.362 -1.382 0.000
H7 -0.221 -2.147 0.000
H8 -1.063 -0.570 1.639
H9 -1.063 -0.570 -1.639
H10 -0.103 1.986 1.295
H11 -0.103 1.986 -1.295
H12 0.635 -0.439 -2.058
H13 0.635 -0.439 2.058

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.56111.56112.41602.41601.08941.08882.21272.21273.44813.44812.21602.2160
C21.56112.48521.52932.38602.18012.21831.09233.05602.30153.42543.37881.0896
C31.56112.48522.38601.52932.18012.21833.05601.09233.42542.30151.08963.3788
C42.41601.52932.38601.34972.95123.32442.16923.02151.07752.15793.21882.1921
C52.41602.38601.52931.34972.95123.32443.02152.16922.15791.07752.19213.2188
H61.08942.18012.18012.95122.95121.75803.03713.03713.89383.89382.37742.3774
H71.08882.21832.21833.32443.32441.75802.42552.42554.33264.33262.80772.8077
H82.21271.09233.05602.16923.02153.03712.42553.27792.75144.00754.07011.7532
H92.21273.05601.09233.02152.16923.03712.42553.27794.00752.75141.75324.0701
H103.44812.30153.42541.07752.15793.89384.33262.75144.00752.58994.20342.6473
H113.44813.42542.30152.15791.07753.89384.33264.00752.75142.58992.64734.2034
H122.21603.37881.08963.21882.19212.37742.80774.07011.75324.20342.64734.1160
H132.21601.08963.37882.19213.21882.37742.80771.75324.07012.64734.20344.1160

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 102.843 C1 C2 H8 111.787
C1 C2 H13 112.216 C1 C3 C5 102.843
C1 C3 H9 111.787 C1 C3 H12 112.216
C2 C1 C3 105.493 C2 C1 H6 109.387
C2 C1 H7 112.453 C2 C4 C5 111.794
C2 C4 H10 123.047 C3 C1 H6 109.387
C3 C1 H7 112.453 C3 C5 C4 111.794
C3 C5 H11 123.047 C4 C2 H8 110.569
C4 C2 H13 112.573 C4 C5 H11 125.136
C5 C3 H9 110.569 C5 C3 H12 112.573
C5 C4 H10 125.136 H6 C1 H7 107.625
H8 C2 H13 106.938 H9 C3 H12 106.938
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.203      
2 C -0.157      
3 C -0.157      
4 C -0.296      
5 C -0.296      
6 H 0.091      
7 H 0.109      
8 H 0.095      
9 H 0.095      
10 H 0.255      
11 H 0.255      
12 H 0.104      
13 H 0.104      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.091 -0.293 0.000 0.306
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.153 -0.006 0.000
y -0.006 -31.632 0.000
z 0.000 0.000 -30.732
Traceless
 xyz
x -1.970 -0.006 0.000
y -0.006 0.310 0.000
z 0.000 0.000 1.660
Polar
3z2-r23.320
x2-y2-1.520
xy-0.006
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.208 -0.048 0.000
y -0.048 7.044 0.000
z 0.000 0.000 9.031


<r2> (average value of r2) Å2
<r2> 90.125
(<r2>)1/2 9.493