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All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: HF/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 HF/CEP-121G
 hartrees
Energy at 0K-38.640419
Energy at 298.15K-38.651915
Nuclear repulsion energy127.156146
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-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 3352 3059 38.30      
2 A 3317 3026 12.39      
3 A 3229 2947 143.78      
4 A 3220 2938 14.59      
5 A 3215 2934 68.59      
6 A 3195 2916 56.44      
7 A 3164 2887 37.51      
8 A 3143 2868 77.66      
9 A 3133 2858 48.42      
10 A 3122 2848 48.77      
11 A 1785 1629 2.59      
12 A 1647 1503 2.95      
13 A 1637 1493 5.27      
14 A 1634 1491 5.13      
15 A 1629 1486 1.82      
16 A 1549 1414 4.06      
17 A 1513 1381 7.54      
18 A 1466 1338 0.70      
19 A 1459 1331 0.25      
20 A 1436 1310 5.07      
21 A 1431 1306 0.19      
22 A 1342 1225 1.19      
23 A 1313 1198 0.50      
24 A 1243 1134 1.75      
25 A 1221 1114 4.94      
26 A 1211 1105 9.81      
27 A 1158 1056 1.95      
28 A 1094 998 0.21      
29 A 1081 987 1.37      
30 A 1059 966 1.76      
31 A 1015 927 1.54      
32 A 966 882 5.17      
33 A 918 837 2.56      
34 A 886 809 3.23      
35 A 825 753 55.56      
36 A 818 746 0.32      
37 A 642 586 6.47      
38 A 535 488 2.04      
39 A 365 333 0.07      
40 A 305 278 0.12      
41 A 248 226 0.03      
42 A 110 101 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 33813.5 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 30854.8 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-121G
ABC
0.21926 0.10496 0.07810

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.291 2.229 0.132
C2 0.112 1.232 0.114
H3 2.160 1.629 -0.388
C4 1.385 0.921 -0.156
H5 2.217 -0.814 0.835
H6 2.202 -0.964 -0.906
C7 1.639 -0.580 -0.059
H8 0.132 -2.020 0.688
H9 -0.097 -1.522 -0.975
C10 0.200 -1.173 0.011
H11 -0.902 -0.034 1.518
C12 -0.735 0.003 0.440
H13 -2.725 0.825 0.068
H14 -2.652 -0.929 -0.021
H15 -2.000 0.046 -1.334
C16 -2.112 -0.014 -0.254

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.07642.57682.14564.00584.18153.41354.30623.91583.44012.72392.29122.81053.94633.13602.9149
C21.07642.14611.33763.02243.19762.37533.30152.96802.40862.14531.52732.86593.51072.82132.5750
H32.57682.14611.07572.73252.64382.29284.31093.91953.44303.97233.42194.97165.46214.55004.5788
C42.14561.33761.07572.16402.18631.52473.30552.97152.41172.99052.38504.11654.44233.68863.6203
H54.00583.02242.73252.16401.74681.08952.41303.02132.20793.28693.08765.26264.94474.81894.5344
H64.18153.19762.64382.18631.74681.08682.81752.36602.21184.04603.37135.33074.93374.34204.4642
C73.41352.37532.29281.52471.08951.08682.21422.17711.55843.03992.49434.58604.30543.90613.7980
H84.30623.30154.31093.30552.41302.81752.21421.75091.08552.38742.21414.07893.07263.59153.1531
H93.91582.96803.91952.97153.02132.36602.17711.75091.08753.01252.17583.67462.79152.49162.6178
C103.44012.40863.44302.41172.20792.21181.55841.08551.08752.18641.56213.54272.86252.85232.5994
H112.72392.14533.97232.99053.28694.04603.03992.38743.01252.18641.09122.48242.49553.05672.1451
C122.29121.52733.42192.38503.08763.37132.49432.21412.17581.56211.09122.18542.18112.17951.5422
H132.81052.86594.97164.11655.26265.33074.58604.07893.67463.54272.48242.18541.75801.76021.0881
H143.94633.51075.46214.44234.94474.93374.30543.07262.79152.86252.49552.18111.75801.76131.0879
H153.13602.82134.55003.68864.81894.34203.90613.59152.49162.85233.05672.17951.76021.76131.0876
C162.91492.57504.57883.62034.53444.46423.79803.15312.61782.59942.14511.54221.08811.08791.0876

picture of Cyclopentene, 3-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.103 H1 C2 C12 122.334
C2 C4 H3 125.213 C2 C4 C7 112.000
C2 C12 C10 102.451 C2 C12 H11 108.889
C2 C12 C16 114.048 H3 C4 C7 122.766
C4 C2 C12 112.544 C4 C7 H5 110.638
C4 C7 H6 112.608 C4 C7 C10 102.925
H5 C7 H6 106.761 H5 C7 C10 111.766
H6 C7 C10 112.242 C7 C10 H8 112.523
C7 C10 H9 109.444 C7 C10 C12 106.135
H8 C10 H9 107.358 H8 C10 C12 112.249
H9 C10 C12 109.089 C10 C12 H11 109.710
C10 C12 C16 113.725 H11 C12 C16 107.863
C12 C16 H13 111.196 C12 C16 H14 110.866
C12 C16 H15 110.758 H13 C16 H14 107.777
H13 C16 H15 108.001 H14 C16 H15 108.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.179      
2 C -0.155      
3 H 0.177      
4 C -0.124      
5 H 0.140      
6 H 0.137      
7 C -0.329      
8 H 0.132      
9 H 0.141      
10 C -0.327      
11 H 0.133      
12 C -0.031      
13 H 0.141      
14 H 0.144      
15 H 0.143      
16 C -0.503      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.016 -0.220 0.141 0.262
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.079 -0.343 -0.773
y -0.343 -38.363 -0.142
z -0.773 -0.142 -39.981
Traceless
 xyz
x 1.093 -0.343 -0.773
y -0.343 0.667 -0.142
z -0.773 -0.142 -1.760
Polar
3z2-r2-3.521
x2-y20.284
xy-0.343
xz-0.773
yz-0.142


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.359 -0.430 -0.563
y -0.430 8.990 -0.032
z -0.563 -0.032 7.422


<r2> (average value of r2) Å2
<r2> 138.522
(<r2>)1/2 11.770