return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-234.689003
Energy at 298.15K-234.699849
HF Energy-234.689003
Nuclear repulsion energy233.045361
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 TPSSh/6-31G(2df,p)
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 3175 3064 23.79      
2 A 3108 3000 26.22      
3 A 3098 2989 46.67      
4 A 3058 2951 38.32      
5 A 3057 2950 52.41      
6 A 3042 2936 37.42      
7 A 3035 2929 10.86      
8 A 3011 2906 47.12      
9 A 2995 2890 48.10      
10 A 2995 2890 49.40      
11 A 1716 1656 2.23      
12 A 1514 1461 0.17      
13 A 1501 1448 4.45      
14 A 1495 1443 0.91      
15 A 1492 1439 3.95      
16 A 1490 1438 1.79      
17 A 1415 1366 0.31      
18 A 1362 1314 0.67      
19 A 1327 1281 0.13      
20 A 1321 1275 3.36      
21 A 1283 1238 0.97      
22 A 1247 1203 2.33      
23 A 1232 1188 1.13      
24 A 1168 1128 1.30      
25 A 1148 1108 1.16      
26 A 1089 1051 0.88      
27 A 1039 1003 3.11      
28 A 1027 991 4.74      
29 A 1022 986 4.36      
30 A 938 905 1.42      
31 A 916 883 0.47      
32 A 895 864 0.46      
33 A 871 840 0.49      
34 A 837 808 5.97      
35 A 800 772 4.86      
36 A 644 622 1.31      
37 A 570 550 0.13      
38 A 438 423 2.44      
39 A 308 297 0.55      
40 A 239 231 1.64      
41 A 181 175 0.52      
42 A 130 126 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 31614.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 30507.6 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 TPSSh/6-31G(2df,p)
ABC
0.23203 0.10092 0.07477

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.757 0.073 -0.001
H2 -0.336 2.179 -0.069
C3 0.027 1.156 -0.023
H4 -2.659 -0.448 0.860
H5 -2.612 -0.554 -0.895
H6 -2.683 1.037 -0.111
C7 -2.253 0.034 -0.040
H8 -0.033 -1.611 1.139
H9 -0.255 -1.980 -0.563
C10 0.070 -1.191 0.127
H11 1.757 -0.905 -1.208
H12 2.261 -1.230 0.449
C13 1.513 -0.712 -0.158
H14 1.881 1.078 1.083
H15 2.116 1.364 -0.634
C16 1.494 0.819 0.087

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.14831.33752.15202.15272.15611.49732.15872.18741.51632.95573.31792.40763.02403.21232.3729
H22.14831.08643.62763.65102.60952.87713.98904.18903.40013.89754.31653.43302.73062.64502.2856
C31.33751.08643.25133.26402.71402.54223.00143.19512.35262.94063.30202.39082.15972.18581.5087
H42.15203.62763.25131.75871.77461.09822.88633.18682.92224.89824.99904.30344.79505.32124.4104
H52.15273.65103.26401.75871.77531.09803.45102.77522.94014.39475.10004.19395.17355.10884.4394
H62.15612.60952.71401.77461.77531.09383.94943.89923.54964.96875.46724.54624.71734.83774.1868
C71.49732.87712.54221.09821.09801.09383.00432.88522.63184.28164.71323.84184.40954.60563.8307
H82.15873.98903.00142.88633.45103.94943.00431.75631.10053.03492.42522.20953.30044.07483.0559
H92.18744.18903.19513.18682.77523.89922.88521.75631.09732.37062.81362.21344.07744.09943.3636
C101.51633.40012.35262.92222.94013.54962.63181.10051.09732.17052.21481.54763.05683.36022.4635
H112.95573.89752.94064.89824.39474.96874.28163.03492.37062.17051.76191.09483.03322.36762.1720
H123.31794.31653.30204.99905.10005.46724.71322.42522.81362.21481.76191.09352.42342.81382.2170
C132.40763.43302.39084.30344.19394.54623.84182.20952.21341.54761.09481.09352.20932.21261.5501
H143.02402.73062.15974.79505.17354.71734.40953.30044.07743.05683.03322.42342.20931.75651.1002
H153.21232.64502.18585.32125.10884.83774.60564.07484.09943.36022.36762.81382.21261.75651.0966
C162.37292.28561.50874.41044.43944.18683.83073.05593.36362.46352.17202.21701.55011.10021.0966

picture of Cyclopentene, 1-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H2 124.503 C1 C3 C16 112.820
C1 C7 H4 111.088 C1 C7 H5 111.150
C1 C7 H6 111.684 C1 C10 H8 110.150
C1 C10 H9 112.649 C1 C10 C13 103.585
H2 C3 C16 122.626 C3 C1 C7 127.384
C3 C1 C10 110.892 C3 C16 C13 102.809
C3 C16 H14 110.772 C3 C16 H15 113.111
H4 C7 H5 106.415 H4 C7 H6 108.111
H5 C7 H6 108.180 C7 C1 C10 121.686
H8 C10 H9 106.083 H8 C10 C13 111.994
H9 C10 C13 112.508 C10 C13 H11 109.253
C10 C13 H12 112.862 C10 C13 C16 105.364
H11 C13 H12 107.251 H11 C13 C16 109.199
H12 C13 C16 112.855 C13 C16 H14 111.816
C13 C16 H15 112.302 H14 C16 H15 106.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability