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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-195.897087
Energy at 298.15K-195.908760
HF Energy-195.178604
Nuclear repulsion energy188.194738
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 MP2/6-31G**
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 3214 3010 83.59      
2 A 3200 2997 13.84      
3 A 3199 2996 19.25      
4 A 3191 2988 10.28      
5 A 3185 2983 19.86      
6 A 3150 2950 36.97      
7 A 3136 2937 38.34      
8 A 3134 2935 15.06      
9 A 3128 2930 31.49      
10 A 3126 2928 22.84      
11 A 1578 1478 0.05      
12 A 1552 1454 2.27      
13 A 1551 1453 1.84      
14 A 1545 1447 3.32      
15 A 1538 1441 0.05      
16 A 1394 1305 0.23      
17 A 1392 1304 0.27      
18 A 1390 1302 0.02      
19 A 1368 1281 0.53      
20 A 1333 1248 0.02      
21 A 1320 1236 0.96      
22 A 1276 1195 0.20      
23 A 1265 1184 0.50      
24 A 1237 1158 0.36      
25 A 1220 1143 0.01      
26 A 1095 1026 0.03      
27 A 1076 1008 0.00      
28 A 1029 964 0.45      
29 A 989 926 1.25      
30 A 948 888 1.38      
31 A 941 881 1.27      
32 A 922 863 0.37      
33 A 902 844 0.42      
34 A 849 795 0.28      
35 A 789 739 0.71      
36 A 618 579 0.16      
37 A 556 521 0.75      
38 A 284 266 0.01      
39 A 10 10 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 31814.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 29794.4 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 MP2/6-31G**
ABC
0.21835 0.21821 0.12649

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.722 -1.016 0.266
C2 0.059 1.281 0.130
C3 -1.227 0.426 0.015
C4 -0.749 -1.034 -0.159
C5 1.205 0.337 -0.252
H6 0.195 1.613 1.162
H7 0.024 2.176 -0.491
H8 -1.842 0.739 -0.829
H9 -1.842 0.532 0.909
H10 -0.812 -1.324 -1.210
H11 -1.350 -1.744 0.408
H12 1.290 -1.861 -0.124
H13 0.799 -1.038 1.356
H14 1.309 0.292 -1.339
H15 2.166 0.647 0.160

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.39552.43761.53111.52752.82713.35453.29483.06372.15112.20101.09031.09322.15222.2048
C22.39551.54862.46891.53331.09151.08992.19692.18613.05663.34903.38522.72602.16802.2010
C32.43761.54861.54582.44792.17812.21031.09001.09022.17582.20873.40402.83642.87753.4031
C41.53112.46891.54582.38833.10453.31842.18802.18821.09191.09002.20072.16572.71703.3793
C51.52751.53332.44792.38832.15532.19833.12693.26612.78313.36082.20422.15481.09301.0903
H62.82711.09152.17813.10452.15531.75412.97852.31913.90663.77133.86302.72593.03942.4133
H73.35451.08992.21033.31842.19831.75412.37962.85383.67004.25044.24753.78742.43292.7109
H83.29482.19691.09002.18803.12692.97852.37961.74952.33742.81754.13193.86083.22304.1290
H93.06372.18611.09022.18823.26612.31912.85381.74952.99912.38224.07513.10473.87764.0789
H102.15113.05662.17581.09192.78313.90663.67002.33742.99911.75592.42673.04322.66953.8246
H112.20103.34902.20871.09003.36083.77134.25042.81752.38221.75592.69582.45243.77724.2591
H121.09033.38523.40402.20072.20423.86304.24754.13194.07512.42672.69581.76352.47302.6717
H131.09322.72602.83642.16572.15482.72593.78743.86083.10473.04322.45241.76353.04882.4781
H142.15222.16802.87752.71701.09303.03942.43293.22303.87762.66953.77722.47303.04881.7624
H152.20482.20103.40313.37931.09032.41332.71094.12904.07893.82464.25912.67172.47811.7624

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 104.789 C1 C4 H10 109.032
C1 C4 H11 113.143 C1 C5 C2 103.003
C1 C5 H14 109.307 C1 C5 H15 113.708
C2 C3 C4 105.855 C2 C3 H8 111.554
C2 C3 H9 110.683 C2 C5 H14 110.144
C2 C5 H15 112.964 C3 C2 C5 105.172
C3 C2 H6 109.968 C3 C2 H7 112.640
C3 C4 H10 109.960 C3 C4 H11 112.711
C4 C1 C5 102.674 C4 C1 H12 113.103
C4 C1 H13 110.107 C4 C3 H8 111.043
C4 C3 H9 111.046 C5 C1 H12 113.654
C5 C1 H13 109.501 C5 C2 H6 109.231
C5 C2 H7 112.770 H6 C2 H7 107.047
H8 C3 H9 106.734 H10 C4 H11 107.174
H12 C1 H13 107.729 H14 C5 H15 107.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability