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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-195.890218
Energy at 298.15K-195.901846
HF Energy-195.175290
Nuclear repulsion energy187.082772
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/cc-pVDZ
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 3171 3020 75.39      
2 A 3157 3007 14.83      
3 A 3156 3006 19.71      
4 A 3149 3000 10.53      
5 A 3142 2993 20.75      
6 A 3106 2959 37.71      
7 A 3091 2944 47.24      
8 A 3088 2942 9.89      
9 A 3082 2936 31.02      
10 A 3080 2934 22.14      
11 A 1514 1442 0.09      
12 A 1487 1416 3.29      
13 A 1486 1415 3.13      
14 A 1480 1410 4.36      
15 A 1471 1401 0.03      
16 A 1351 1287 0.18      
17 A 1349 1285 0.04      
18 A 1348 1284 0.26      
19 A 1328 1265 0.49      
20 A 1294 1232 0.06      
21 A 1287 1225 0.90      
22 A 1240 1181 0.13      
23 A 1232 1173 0.35      
24 A 1204 1147 0.21      
25 A 1191 1135 0.01      
26 A 1079 1028 0.05      
27 A 1056 1006 0.00      
28 A 1002 955 0.30      
29 A 967 921 1.02      
30 A 939 894 1.36      
31 A 928 884 1.32      
32 A 914 870 0.61      
33 A 886 844 0.60      
34 A 831 791 0.14      
35 A 769 732 0.57      
36 A 609 580 0.11      
37 A 543 518 1.00      
38 A 290 276 0.01      
39 A 14 14 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 31155.6 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 29675.7 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/cc-pVDZ
ABC
0.21607 0.21578 0.12554

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.931 -0.833 0.274
C2 -0.225 1.267 0.133
C3 -1.296 0.145 0.015
C4 -0.502 -1.177 -0.163
C5 1.104 0.595 -0.259
H6 -0.158 1.616 1.179
H7 -0.459 2.148 -0.487
H8 -1.974 0.319 -0.837
H9 -1.927 0.111 0.920
H10 -0.491 -1.470 -1.229
H11 -0.939 -2.018 0.401
H12 1.684 -1.544 -0.107
H13 1.001 -0.825 1.378
H14 1.205 0.564 -1.360
H15 1.988 1.117 0.144

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.40182.44691.53791.53432.82973.37623.31723.07832.16472.21771.10301.10652.16702.2219
C22.40181.55592.47821.54011.10441.10242.21392.20253.06903.37243.40652.72612.18422.2179
C32.44691.55591.55292.45752.19412.22781.10271.10292.19182.22603.42812.84242.88493.4275
C41.53792.47821.55292.39413.11843.34122.20442.20451.10491.10252.21782.18182.71643.4001
C51.53431.54012.45752.39412.16902.21503.14413.28762.78373.38202.22142.16991.10621.1029
H62.82971.10442.19413.11842.16901.77483.00772.33683.92853.79753.87742.71033.06842.4345
H73.37621.10242.22783.34122.21501.77482.40052.87773.69314.28624.28553.80152.45792.7293
H83.31722.21391.10272.20443.14413.00772.40051.76972.35642.83994.16973.88203.23104.1591
H93.07832.20251.10292.20453.28762.33682.87771.76973.02882.40304.10233.10793.89984.1154
H102.16473.06902.19181.10492.78373.92853.69312.35643.02881.77682.44863.07192.65133.8371
H112.21773.37242.22601.10253.38203.79754.28622.83992.40301.77682.71392.47813.78984.2966
H121.10303.40653.42812.21782.22143.87744.28554.16974.10232.44862.71391.78532.49822.6898
H131.10652.72612.84242.18182.16992.71033.80153.88203.10793.07192.47811.78533.07712.5038
H142.16702.18422.88492.71641.10623.06842.45793.23103.89982.65133.78982.49823.07711.7841
H152.22192.21793.42753.40011.10292.43452.72934.15914.11543.83714.29662.68982.50381.7841

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 104.682 C1 C4 H10 108.888
C1 C4 H11 113.233 C1 C5 C2 102.750
C1 C5 H14 109.231 C1 C5 H15 113.814
C2 C3 C4 105.714 C2 C3 H8 111.622
C2 C3 H9 110.707 C2 C5 H14 110.175
C2 C5 H15 113.069 C3 C2 C5 105.076
C3 C2 H6 109.964 C3 C2 H7 112.755
C3 C4 H10 109.965 C3 C4 H11 112.823
C4 C1 C5 102.391 C4 C1 H12 113.213
C4 C1 H13 110.125 C4 C3 H8 111.081
C4 C3 H9 111.079 C5 C1 H12 113.768
C5 C1 H13 109.445 C5 C2 H6 109.099
C5 C2 H7 112.857 H6 C2 H7 107.067
H8 C3 H9 106.715 H10 C4 H11 107.206
H12 C1 H13 107.809 H14 C5 H15 107.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability