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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-33.873086
Energy at 298.15K-33.884651
HF Energy-33.258381
Nuclear repulsion energy104.437769
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-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 3185 3024 137.90      
2 A 3169 3009 10.42      
3 A 3169 3008 21.05      
4 A 3154 2994 7.32      
5 A 3149 2990 9.50      
6 A 3109 2952 34.04      
7 A 3098 2941 85.50      
8 A 3096 2939 43.33      
9 A 3090 2934 14.01      
10 A 3088 2932 33.80      
11 A 1554 1475 0.09      
12 A 1529 1451 3.89      
13 A 1528 1451 2.76      
14 A 1516 1439 7.13      
15 A 1511 1435 0.03      
16 A 1376 1306 0.16      
17 A 1373 1304 0.01      
18 A 1368 1299 0.02      
19 A 1352 1283 0.93      
20 A 1307 1241 1.11      
21 A 1289 1224 0.04      
22 A 1257 1193 0.36      
23 A 1250 1186 0.48      
24 A 1212 1151 0.66      
25 A 1209 1148 0.04      
26 A 1088 1033 0.04      
27 A 1067 1013 0.00      
28 A 1010 959 1.48      
29 A 955 906 3.97      
30 A 936 888 4.22      
31 A 928 881 3.25      
32 A 907 861 0.41      
33 A 883 839 1.66      
34 A 830 788 0.83      
35 A 776 737 2.72      
36 A 611 580 0.21      
37 A 544 516 1.35      
38 A 266 252 0.00      
39 A 12 12 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 31375.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 29787.9 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-31G*
ABC
0.21296 0.21267 0.12326

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.973 -0.808 0.266
C2 -0.278 1.269 0.131
C3 -1.312 0.097 0.015
C4 -0.464 -1.206 -0.160
C5 1.092 0.646 -0.252
H6 -0.233 1.634 1.174
H7 -0.546 2.126 -0.511
H8 -1.991 0.246 -0.843
H9 -1.939 0.039 0.922
H10 -0.455 -1.514 -1.222
H11 -0.867 -2.049 0.430
H12 1.742 -1.484 -0.151
H13 1.063 -0.819 1.369
H14 1.215 0.637 -1.351
H15 1.944 1.198 0.186

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.42802.47031.55091.54732.87093.39423.33543.10302.17962.22581.10531.10662.18172.2294
C22.42801.56742.49941.55311.10541.10462.22092.21353.09963.38293.42582.77252.19742.2231
C32.47031.56741.56472.48022.20662.23201.10441.10452.20462.23033.44272.88282.92333.4408
C41.55092.49941.56472.42063.14663.35232.21512.21311.10561.10482.22332.19512.76333.4199
C51.54731.55312.48022.42062.18322.22353.16463.30692.82783.40052.22862.18441.10651.1052
H62.87091.10542.20663.14662.18321.78313.01432.34933.96223.81043.92132.78123.07742.4301
H73.39421.10462.23203.35232.22351.78312.39492.89043.71024.29204.28933.84672.45532.7470
H83.33542.22091.10442.21513.16463.01432.39491.77832.36642.85454.17193.91813.26984.1768
H93.10302.21351.10452.21313.30692.34932.89041.77833.03522.39764.12553.15393.93434.1186
H102.17963.09962.20461.10562.82783.96223.71022.36643.03521.78492.44403.08182.72583.8841
H112.22583.38292.23031.10483.40053.81044.29202.85452.39761.78492.73202.47373.83694.3013
H121.10533.42583.44272.22332.22863.92134.28934.17194.12552.44402.73201.79212.49302.7101
H131.10662.77252.88282.19512.18442.78123.84673.91813.15393.08182.47371.79213.08882.4984
H142.18172.19742.92332.76331.10653.07742.45533.26983.93432.72583.83692.49303.08881.7911
H152.22942.22313.44083.41991.10522.43012.74704.17684.11863.88414.30132.71012.49841.7911

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 104.907 C1 C4 H10 109.108
C1 C4 H11 112.803 C1 C5 C2 103.097
C1 C5 H14 109.477 C1 C5 H15 113.336
C2 C3 C4 105.880 C2 C3 H8 111.270
C2 C3 H9 110.686 C2 C5 H14 110.294
C2 C5 H15 112.409 C3 C2 C5 105.275
C3 C2 H6 110.096 C3 C2 H7 112.144
C3 C4 H10 110.106 C3 C4 H11 112.185
C4 C1 C5 102.758 C4 C1 H12 112.569
C4 C1 H13 110.258 C4 C3 H8 110.996
C4 C3 H9 110.833 C5 C1 H12 113.263
C5 C1 H13 109.675 C5 C2 H6 109.263
C5 C2 H7 112.472 H6 C2 H7 107.576
H8 C3 H9 107.230 H10 C4 H11 107.703
H12 C1 H13 108.237 H14 C5 H15 108.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability