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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-195.980852
Energy at 298.15K-195.992510
HF Energy-195.180120
Nuclear repulsion energy187.887371
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 MP3=FULL/6-31+G**
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 3207 2988 105.49      
2 A 3193 2975 20.66      
3 A 3192 2974 26.32      
4 A 3187 2969 12.81      
5 A 3178 2960 28.94      
6 A 3151 2935 50.37      
7 A 3135 2921 46.76      
8 A 3133 2919 17.03      
9 A 3127 2913 39.85      
10 A 3124 2910 23.10      
11 A 1580 1472 0.11      
12 A 1553 1447 2.20      
13 A 1552 1446 2.62      
14 A 1545 1439 4.27      
15 A 1538 1433 0.04      
16 A 1401 1305 0.01      
17 A 1399 1304 0.04      
18 A 1391 1296 0.04      
19 A 1369 1275 0.50      
20 A 1340 1248 0.02      
21 A 1311 1221 0.81      
22 A 1272 1185 0.25      
23 A 1267 1181 0.28      
24 A 1239 1154 0.31      
25 A 1223 1140 0.00      
26 A 1095 1020 0.04      
27 A 1076 1003 0.00      
28 A 1028 958 0.51      
29 A 993 925 1.13      
30 A 942 878 1.81      
31 A 936 872 1.88      
32 A 917 854 0.47      
33 A 899 838 0.42      
34 A 849 791 0.14      
35 A 790 736 0.40      
36 A 627 584 0.06      
37 A 561 523 0.45      
38 A 273 255 0.01      
39 A 3 3 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 31798.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29623.5 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 MP3=FULL/6-31+G**
ABC
0.21756 0.21741 0.12568

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.773 -0.986 0.259
C2 -0.004 1.287 0.128
C3 -1.249 0.368 0.015
C4 -0.702 -1.071 -0.156
C5 1.192 0.398 -0.245
H6 0.111 1.637 1.154
H7 -0.081 2.170 -0.505
H8 -1.876 0.649 -0.830
H9 -1.867 0.447 0.907
H10 -0.764 -1.373 -1.202
H11 -1.264 -1.801 0.424
H12 1.375 -1.796 -0.151
H13 0.862 -1.023 1.346
H14 1.318 0.367 -1.329
H15 2.128 0.750 0.185

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.40542.44521.53451.53082.84933.35683.29773.07332.15542.19981.08901.09222.15622.2034
C22.40541.55112.47511.53671.09041.08862.19702.18733.06973.34813.38842.75182.17192.2002
C32.44521.55111.54852.45502.18102.20891.08881.08902.17912.20743.40462.85762.89723.4031
C41.53452.47511.54852.39853.11593.31772.18882.18921.09081.08872.19982.16972.74323.3828
C51.53081.53672.45502.39852.15942.19753.13373.26992.80703.36352.20282.15881.09201.0889
H62.84931.09042.18103.11592.15941.75282.97622.32153.92163.77383.88372.77093.03922.4077
H73.35681.08862.20893.31772.19751.75282.37452.85523.67504.24594.23883.80932.42612.7157
H83.29772.19701.08882.18883.13372.97622.37451.74872.33842.82004.12403.87713.24524.1325
H93.07332.18731.08902.18923.26992.32152.85521.74872.99712.37754.08193.13153.89304.0719
H102.15543.06972.17911.09082.80703.92163.67502.33842.99711.75442.42023.04352.71653.8469
H112.19983.34812.20741.08873.36353.77384.24592.82002.37751.75442.70032.44443.80004.2508
H121.08903.38843.40462.19982.20283.88374.23884.12404.08192.42022.70031.76102.46372.6757
H131.09222.75182.85762.16972.15882.77093.80933.87713.13153.04352.44441.76103.04972.4686
H142.15622.17192.89722.74321.09203.03922.42613.24523.89302.71653.80002.46373.04971.7601
H152.20342.20023.40313.38281.08892.40772.71574.13254.07193.84694.25082.67572.46861.7601

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 104.954 C1 C4 H10 109.198
C1 C4 H11 112.878 C1 C5 C2 103.286
C1 C5 H14 109.451 C1 C5 H15 113.432
C2 C3 C4 105.979 C2 C3 H8 111.448
C2 C3 H9 110.668 C2 C5 H14 110.281
C2 C5 H15 112.737 C3 C2 C5 105.318
C3 C2 H6 110.085 C3 C2 H7 112.418
C3 C4 H10 110.095 C3 C4 H11 112.491
C4 C1 C5 102.974 C4 C1 H12 112.866
C4 C1 H13 110.244 C4 C3 H8 110.984
C4 C3 H9 111.003 C5 C1 H12 113.384
C5 C1 H13 109.646 C5 C2 H6 109.388
C5 C2 H7 112.533 H6 C2 H7 107.100
H8 C3 H9 106.826 H10 C4 H11 107.211
H12 C1 H13 107.682 H14 C5 H15 107.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability