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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G3MP2
 hartrees
Energy at 0K-196.158797
Energy at 298.15K-196.171025
HF Energy-195.163582
Nuclear repulsion energy187.997006
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 HF/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 3272 3083 159.22      
2 A 3255 3067 30.10      
3 A 3254 3066 43.08      
4 A 3252 3064 20.31      
5 A 3238 3051 51.69      
6 A 3225 3039 70.95      
7 A 3207 3021 50.51      
8 A 3204 3019 11.96      
9 A 3199 3014 42.35      
10 A 3196 3011 23.66      
11 A 1676 1579 0.03      
12 A 1648 1553 0.71      
13 A 1647 1552 1.01      
14 A 1638 1544 3.49      
15 A 1632 1537 0.02      
16 A 1497 1411 0.35      
17 A 1496 1409 0.42      
18 A 1484 1398 0.04      
19 A 1460 1375 0.45      
20 A 1443 1360 0.01      
21 A 1403 1322 0.87      
22 A 1358 1279 0.61      
23 A 1354 1275 0.28      
24 A 1327 1250 0.61      
25 A 1305 1230 0.01      
26 A 1136 1070 0.02      
27 A 1117 1052 0.01      
28 A 1088 1025 0.37      
29 A 1054 993 0.91      
30 A 973 917 1.58      
31 A 968 912 1.46      
32 A 941 887 0.23      
33 A 941 887 0.24      
34 A 890 838 0.12      
35 A 830 782 0.43      
36 A 663 625 0.06      
37 A 589 555 0.52      
38 A 280 264 0.00      
39 A 23 22 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 33079.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 31167.8 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=FULL/6-31G*
ABC
0.21815 0.21802 0.12645

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.659 -1.058 0.266
C2 0.137 1.275 0.130
C3 -1.198 0.500 0.015
C4 -0.810 -0.986 -0.159
C5 1.223 0.263 -0.252
H6 0.294 1.601 1.164
H7 0.157 2.174 -0.493
H8 -1.796 0.852 -0.831
H9 -1.809 0.644 0.911
H10 -0.892 -1.275 -1.213
H11 -1.456 -1.661 0.410
H12 1.176 -1.939 -0.125
H13 0.735 -1.087 1.360
H14 1.327 0.212 -1.343
H15 2.205 0.514 0.161

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.39462.43681.53061.52692.82993.35743.29793.06622.15412.20351.09451.09692.15562.2072
C22.39461.54822.46821.53281.09531.09402.19972.18943.06043.35193.38812.72912.17152.2037
C32.43681.54821.54542.44712.18172.21321.09391.09402.17942.21163.40702.83972.88103.4061
C41.53062.46821.54542.38743.10813.32122.19112.19091.09561.09412.20342.16912.72013.3822
C51.52691.53282.44712.38742.15822.20093.12963.26922.78613.36372.20662.15821.09681.0945
H62.82991.09532.18173.10812.15821.75892.98472.32393.91493.77743.86962.73043.04622.4163
H73.35741.09402.21323.32122.20091.75892.38262.85973.67614.25714.25353.79452.43682.7157
H83.29792.19971.09392.19113.12962.98472.38261.75442.34212.82324.13813.86843.22824.1356
H93.06622.18941.09402.19093.26922.32392.85971.75443.00552.38514.08153.10943.88544.0850
H102.15413.06042.17941.09562.78613.91493.67612.34213.00551.76072.42983.05022.67423.8314
H112.20353.35192.21161.09413.36373.77744.25712.82322.38511.76072.70032.45613.78434.2651
H121.09453.38813.40702.20342.20663.86964.25354.13814.08152.42982.70031.76852.47652.6755
H131.09692.72912.83972.16912.15822.73043.79453.86843.10943.05022.45611.76853.05612.4816
H142.15562.17152.88102.72011.09683.04622.43683.22823.88542.67423.78432.47653.05611.7674
H152.20722.20373.40613.38221.09452.41632.71574.13564.08503.83144.26512.67552.48161.7674

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 105.073 C1 C4 H10 109.343
C1 C4 H11 112.843 C1 C5 C2 103.445
C1 C5 H14 109.551 C1 C5 H15 113.407
C2 C3 C4 106.015 C2 C3 H8 111.551
C2 C3 H9 110.673 C2 C5 H14 110.229
C2 C5 H15 112.835 C3 C2 C5 105.420
C3 C2 H6 110.039 C3 C2 H7 112.515
C3 C4 H10 110.037 C3 C4 H11 112.589
C4 C1 C5 103.145 C4 C1 H12 112.952
C4 C1 H13 110.200 C4 C3 H8 111.007
C4 C3 H9 111.095 C5 C1 H12 113.382
C5 C1 H13 109.713 C5 C2 H6 109.520
C5 C2 H7 112.513 H6 C2 H7 106.844
H8 C3 H9 106.577 H10 C4 H11 106.952
H12 C1 H13 107.423 H14 C5 H15 107.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability