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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP2/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 MP2/CEP-121G*
 hartrees
Energy at 0K-33.934306
Energy at 298.15K 
HF Energy-33.272748
Nuclear repulsion energy104.989609
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/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 3156 3007 116.31      
2 A 3141 2992 18.17      
3 A 3140 2992 25.02      
4 A 3129 2981 12.72      
5 A 3124 2976 24.70      
6 A 3089 2943 46.99      
7 A 3075 2930 67.46      
8 A 3072 2927 13.65      
9 A 3067 2922 34.45      
10 A 3065 2921 33.22      
11 A 1560 1486 0.11      
12 A 1534 1462 4.94      
13 A 1533 1461 3.14      
14 A 1523 1451 5.22      
15 A 1520 1448 0.42      
16 A 1375 1310 0.04      
17 A 1371 1307 0.02      
18 A 1369 1304 0.07      
19 A 1351 1287 0.74      
20 A 1299 1238 0.14      
21 A 1293 1232 0.94      
22 A 1256 1197 0.18      
23 A 1240 1181 0.52      
24 A 1216 1158 0.55      
25 A 1201 1145 0.00      
26 A 1080 1029 0.05      
27 A 1062 1012 0.00      
28 A 1010 962 0.77      
29 A 967 921 2.15      
30 A 931 887 3.10      
31 A 924 880 3.01      
32 A 904 861 0.60      
33 A 879 837 0.74      
34 A 829 790 0.29      
35 A 768 732 0.79      
36 A 604 576 0.09      
37 A 546 520 0.69      
38 A 270 257 0.02      
39 A 6i 6i 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 31232.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 29758.5 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 MP2/CEP-121G*
ABC
0.21496 0.21481 0.12434

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.473 -1.167 0.265
C2 0.356 1.244 0.129
C3 -1.104 0.703 0.015
C4 -0.975 -0.840 -0.158
C5 1.263 0.050 -0.251
H6 0.567 1.545 1.163
H7 0.526 2.120 -0.507
H8 -1.630 1.151 -0.836
H9 -1.680 0.950 0.914
H10 -1.113 -1.114 -1.212
H11 -1.725 -1.389 0.424
H12 0.829 -2.122 -0.139
H13 0.545 -1.215 1.361
H14 1.363 -0.017 -1.343
H15 2.269 0.132 0.176

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.41752.45921.54391.53982.85823.37723.31833.08832.16782.21481.09651.09912.16832.2188
C22.41751.56122.48971.54621.09741.09592.21032.20203.08463.36903.40952.75652.18382.2132
C32.45921.56121.55852.46942.19502.22201.09591.09612.19252.22043.42662.86542.90663.4252
C41.54392.48971.55852.41043.13233.33792.20342.20231.09781.09602.21322.18142.74793.4037
C51.53981.54622.46942.41042.17192.21223.15023.29022.81453.38402.21792.17071.09891.0964
H62.85821.09742.19503.13232.17191.76642.99612.33743.94083.79553.90012.76693.05822.4227
H73.37721.09592.22203.33792.21221.76642.38702.87323.69384.27184.26903.82242.44282.7308
H83.31832.21031.09592.20343.15022.99612.38701.76212.35392.83704.15303.89313.25304.1556
H93.08832.20201.09612.20233.29022.33742.87321.76213.01692.39014.10373.13623.91014.1001
H102.16783.08462.19251.09782.81453.94083.69382.35393.01691.76822.43653.06242.71123.8623
H112.21483.36902.22041.09603.38403.79554.27182.83702.39011.76822.71592.46203.81324.2814
H121.09653.40953.42662.21322.21793.90014.26904.15304.10372.43652.71591.77602.48332.6937
H131.09912.75652.86542.18142.17072.76693.82243.89313.13623.06242.46201.77603.06842.4884
H142.16832.18382.90662.74791.09893.05822.44283.25303.91012.71123.81322.48333.06841.7748
H152.21882.21323.42523.40371.09642.42272.73084.15564.10013.86234.28142.69372.48841.7748

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 104.875 C1 C4 H10 109.134
C1 C4 H11 112.971 C1 C5 C2 103.143
C1 C5 H14 109.379 C1 C5 H15 113.559
C2 C3 C4 105.892 C2 C3 H8 111.366
C2 C3 H9 110.705 C2 C5 H14 110.156
C2 C5 H15 112.645 C3 C2 C5 105.250
C3 C2 H6 110.077 C3 C2 H7 112.307
C3 C4 H10 110.053 C3 C4 H11 112.370
C4 C1 C5 102.825 C4 C1 H12 112.808
C4 C1 H13 110.114 C4 C3 H8 111.016
C4 C3 H9 110.920 C5 C1 H12 113.484
C5 C1 H13 109.555 C5 C2 H6 109.311
C5 C2 H7 112.595 H6 C2 H7 107.294
H8 C3 H9 107.004 H10 C4 H11 107.414
H12 C1 H13 107.977 H14 C5 H15 107.890
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability