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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CBS-Q
 hartrees
Energy at 0K-196.115378
Energy at 298.15K-196.127609
HF Energy-195.161517
Nuclear repulsion energy187.690049
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 CBS-Q
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 3261 3261 156.26      
2 A 3243 3243 25.96      
3 A 3242 3242 41.06      
4 A 3239 3239 19.76      
5 A 3226 3226 52.70      
6 A 3213 3213 72.04      
7 A 3194 3194 53.82      
8 A 3191 3191 11.82      
9 A 3184 3184 43.18      
10 A 3182 3182 26.02      
11 A 1668 1668 0.03      
12 A 1638 1638 0.76      
13 A 1638 1638 1.02      
14 A 1628 1628 3.60      
15 A 1621 1621 0.02      
16 A 1485 1485 0.27      
17 A 1483 1483 0.34      
18 A 1476 1476 0.03      
19 A 1451 1451 0.42      
20 A 1427 1427 0.02      
21 A 1395 1395 0.85      
22 A 1350 1350 0.59      
23 A 1346 1346 0.24      
24 A 1319 1319 0.52      
25 A 1299 1299 0.01      
26 A 1130 1130 0.01      
27 A 1109 1109 0.01      
28 A 1080 1080 0.38      
29 A 1045 1045 0.90      
30 A 968 968 1.59      
31 A 963 963 1.48      
32 A 938 938 0.22      
33 A 937 937 0.33      
34 A 884 884 0.12      
35 A 824 824 0.45      
36 A 661 661 0.06      
37 A 587 587 0.62      
38 A 281 281 0.00      
39 A 31 31 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 32916.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32916.0 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 CBS-Q
ABC
0.21640 0.21623 0.12548

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.909 -0.867 0.254
C2 -0.191 1.275 0.126
C3 -1.291 0.185 0.014
C4 -0.542 -1.163 -0.154
C5 1.125 0.567 -0.241
H6 -0.133 1.642 1.149
H7 -0.391 2.136 -0.507
H8 -1.954 0.370 -0.827
H9 -1.916 0.177 0.905
H10 -0.567 -1.475 -1.197
H11 -0.990 -1.966 0.427
H12 1.620 -1.579 -0.159
H13 1.008 -0.900 1.340
H14 1.261 0.563 -1.323
H15 1.999 1.048 0.193

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.41112.45001.53641.53282.86073.36013.30083.08092.15742.20051.08801.09072.15782.2045
C22.41111.55292.47861.53851.08881.08742.19902.18783.07463.35113.39212.76432.17132.2028
C32.45001.55291.55032.45942.18052.21131.08741.08752.17842.21003.40802.86702.90583.4062
C41.53642.47861.55032.40433.12003.32122.18962.19121.08921.08752.20242.16932.75613.3863
C51.53281.53852.45942.40432.16142.19833.14033.27292.81913.36682.20432.16011.09051.0879
H62.86071.08882.18053.12002.16141.74722.97352.32073.92583.77803.89402.79323.03672.4112
H73.36011.08742.21133.32122.19831.74722.37972.85533.68084.24924.23943.81942.42362.7184
H83.30082.19901.08742.18963.14032.97352.37971.74302.33742.82104.12533.88383.25834.1384
H93.08092.18781.08752.19123.27292.32072.85531.74302.99422.38254.08883.14653.89904.0733
H102.15743.07462.17841.08922.81913.92583.68082.33742.99421.74882.42333.04132.74023.8578
H112.20053.35112.21001.08753.36683.77804.24922.82102.38251.74882.70292.44173.81084.2510
H121.08803.39213.40802.20242.20433.89404.23944.12534.08882.42332.70291.75572.46402.6775
H131.09072.76432.86702.16932.16012.79323.81943.88383.14653.04132.44171.75573.04872.4680
H142.15782.17132.90582.75611.09053.03672.42363.25833.89902.74023.81082.46403.04871.7547
H152.20452.20283.40623.38631.08792.41122.71844.13844.07333.85784.25102.67752.46801.7547

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 105.072 C1 C4 H10 109.325
C1 C4 H11 112.876 C1 C5 C2 103.452
C1 C5 H14 109.530 C1 C5 H15 113.441
C2 C3 C4 106.017 C2 C3 H8 111.568
C2 C3 H9 110.672 C2 C5 H14 110.196
C2 C5 H15 112.881 C3 C2 C5 105.416
C3 C2 H6 110.013 C3 C2 H7 112.559
C3 C4 H10 110.014 C3 C4 H11 112.637
C4 C1 C5 103.143 C4 C1 H12 112.998
C4 C1 H13 110.174 C4 C3 H8 111.006
C4 C3 H9 111.123 C5 C1 H12 113.420
C5 C1 H13 109.693 C5 C2 H6 109.513
C5 C2 H7 112.547 H6 C2 H7 106.802
H8 C3 H9 106.531 H10 C4 H11 106.912
H12 C1 H13 107.385 H14 C5 H15 107.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability