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All results from a given calculation for C5H10 (Cyclopentane)

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-196.592705
Energy at 298.15K 
HF Energy-196.592705
Nuclear repulsion energy187.182358
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 3104 2996 111.40      
2 A 3089 2981 23.04      
3 A 3087 2979 27.80      
4 A 3083 2975 17.16      
5 A 3073 2966 39.61      
6 A 3054 2947 57.04      
7 A 3037 2931 36.14      
8 A 3035 2929 19.04      
9 A 3027 2921 40.01      
10 A 3022 2916 21.70      
11 A 1531 1477 0.01      
12 A 1505 1452 1.60      
13 A 1504 1451 0.44      
14 A 1499 1446 1.89      
15 A 1494 1442 0.05      
16 A 1350 1303 1.09      
17 A 1349 1302 1.17      
18 A 1343 1296 0.07      
19 A 1324 1278 0.34      
20 A 1301 1256 0.01      
21 A 1286 1241 0.71      
22 A 1237 1193 0.23      
23 A 1223 1180 0.48      
24 A 1205 1163 0.19      
25 A 1175 1134 0.03      
26 A 1052 1016 0.02      
27 A 1037 1000 0.00      
28 A 991 957 0.34      
29 A 959 925 0.88      
30 A 912 880 1.18      
31 A 902 871 1.17      
32 A 887 856 0.42      
33 A 866 836 0.46      
34 A 815 786 0.16      
35 A 759 732 0.64      
36 A 605 584 0.13      
37 A 532 513 1.20      
38 A 257 248 0.00      
39 A 25i 24i 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 30742.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 29666.2 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
0.21605 0.21581 0.12481

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 1.068 -0.665 0.258
C2 -0.446 1.212 0.128
C3 -1.304 -0.082 0.015
C4 -0.294 -1.251 -0.156
C5 0.988 0.785 -0.245
H6 -0.462 1.583 1.159
H7 -0.821 2.021 -0.506
H8 -1.995 -0.033 -0.832
H9 -1.918 -0.218 0.911
H10 -0.252 -1.559 -1.208
H11 -0.572 -2.135 0.425
H12 1.916 -1.222 -0.153
H13 1.168 -0.673 1.351
H14 1.118 0.803 -1.334
H15 1.752 1.438 0.187

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.41492.45521.54021.53632.86423.37103.31233.08882.16602.20921.09451.09772.16622.2127
C22.41491.55682.48381.54221.09571.09392.20722.19643.08183.36273.40302.76652.18012.2109
C32.45521.55681.55432.46452.18892.21941.09401.09432.18672.21823.42012.87182.91053.4183
C41.54022.48381.55432.40743.12873.33202.19812.19991.09611.09402.21052.17852.75673.3969
C51.53631.54222.46452.40742.17022.20643.14833.28402.82063.37762.21242.16891.09751.0944
H62.86421.09572.18893.12872.17021.75872.98802.32953.93873.79163.90382.78933.05302.4225
H73.37101.09392.21943.33202.20641.75872.38802.86773.69144.26614.25763.82882.43492.7277
H83.31232.20721.09402.19813.14832.98802.38801.75462.34622.83274.14353.89633.26204.1528
H93.08882.19641.09432.19993.28402.32952.86771.75463.00952.39194.10293.14983.91134.0913
H102.16603.08182.18671.09612.82063.93873.69142.34623.00951.76052.43453.05772.73293.8658
H112.20923.36272.21821.09403.37763.79164.26612.83272.39191.76052.71252.45453.81864.2697
H121.09453.40303.42012.21052.21243.90384.25764.14354.10292.43452.71251.76742.47602.6866
H131.09772.76652.87182.17852.16892.78933.82883.89633.14983.05772.45451.76743.06482.4810
H142.16622.18012.91052.75671.09753.05302.43493.26203.91132.73293.81862.47603.06481.7664
H152.21272.21093.41833.39691.09442.42252.72774.15284.09133.86584.26972.68662.48101.7664

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 105.010 C1 C4 H10 109.330
C1 C4 H11 112.901 C1 C5 C2 103.340
C1 C5 H14 109.541 C1 C5 H15 113.452
C2 C3 C4 105.952 C2 C3 H8 111.546
C2 C3 H9 110.675 C2 C5 H14 110.220
C2 C5 H15 112.869 C3 C2 C5 105.354
C3 C2 H6 110.002 C3 C2 H7 112.540
C3 C4 H10 109.983 C3 C4 H11 112.618
C4 C1 C5 102.985 C4 C1 H12 112.976
C4 C1 H13 110.218 C4 C3 H8 111.003
C4 C3 H9 111.135 C5 C1 H12 113.421
C5 C1 H13 109.745 C5 C2 H6 109.545
C5 C2 H7 112.534 H6 C2 H7 106.874
H8 C3 H9 106.607 H10 C4 H11 106.990
H12 C1 H13 107.464 H14 C5 H15 107.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability