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All results from a given calculation for C5H8 (Cyclopentene)

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-194.353139
Energy at 298.15K-194.362105
HF Energy-193.897469
Nuclear repulsion energy169.245959
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=FULL/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' 3234 3072 28.33      
2 A' 3139 2982 52.14      
3 A' 3099 2945 40.28      
4 A' 3078 2925 23.23      
5 A' 3050 2898 16.59      
6 A' 1662 1579 0.66      
7 A' 1581 1502 1.20      
8 A' 1562 1484 0.92      
9 A' 1368 1300 0.85      
10 A' 1269 1206 1.34      
11 A' 1174 1116 0.06      
12 A' 1118 1062 5.76      
13 A' 990 941 1.02      
14 A' 908 863 0.46      
15 A' 843 801 0.22      
16 A' 728 691 30.00      
17 A' 643 611 18.04      
18 A' 122 115 0.16      
19 A" 3203 3043 8.61      
20 A" 3098 2944 13.84      
21 A" 3051 2899 61.32      
22 A" 1572 1494 1.06      
23 A" 1413 1342 0.88      
24 A" 1374 1305 0.80      
25 A" 1355 1287 1.81      
26 A" 1256 1193 0.04      
27 A" 1191 1132 0.63      
28 A" 1064 1011 0.42      
29 A" 967 919 0.49      
30 A" 934 887 2.29      
31 A" 918 872 3.92      
32 A" 791 752 0.21      
33 A" 391 372 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 26071.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 24770.3 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
0.23856 0.23508 0.12796

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.236 -1.224 0.000
C2 -0.062 -0.328 1.254
C3 -0.062 -0.328 -1.254
C4 -0.062 1.087 0.677
C5 -0.062 1.087 -0.677
H6 1.297 -1.514 0.000
H7 -0.361 -2.146 0.000
H8 -1.040 -0.571 1.701
H9 -1.040 -0.571 -1.701
H10 -0.091 1.977 1.305
H11 -0.091 1.977 -1.305
H12 0.693 -0.463 -2.042
H13 0.693 -0.463 2.042

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C11.56991.56992.42722.42721.09931.09822.22442.22443.47283.47282.22672.2267
C21.56992.50731.52792.39382.19662.22901.10283.12162.30563.44373.38401.1002
C31.56992.50732.39381.52792.19662.22903.12161.10283.44372.30561.10023.3840
C42.42721.52792.39381.35453.01213.31722.18053.05961.08932.17283.22032.1997
C52.42722.39381.52791.35453.01213.31723.05962.18052.17281.08932.19973.2203
H61.09932.19662.19663.01213.01211.77373.04003.04003.97743.97742.37452.3745
H71.09822.22902.22903.31723.31721.77372.41562.41564.33334.33332.84832.8483
H82.22441.10283.12162.18053.05963.04002.41563.40142.74784.05304.12611.7700
H92.22443.12161.10283.05962.18053.04002.41563.40144.05302.74781.77004.1261
H103.47282.30563.44371.08932.17283.97744.33332.74784.05302.60954.21602.6677
H113.47283.44372.30562.17281.08933.97744.33334.05302.74782.60952.66774.2160
H122.22673.38401.10023.22032.19972.37452.84834.12611.77004.21602.66774.0843
H132.22671.10023.38402.19973.22032.37452.84831.77004.12612.66774.21604.0843

picture of Cyclopentene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 103.163 C1 C2 H8 111.468
C1 C2 H13 111.811 C1 C3 C5 103.163
C1 C3 H9 111.468 C1 C3 H12 111.811
C2 C1 C3 105.987 C2 C1 H6 109.493
C2 C1 H7 112.106 C2 C4 C5 112.165
C2 C4 H10 122.632 C3 C1 H6 109.493
C3 C1 H7 112.106 C3 C5 C4 112.165
C3 C5 H11 122.632 C4 C2 H8 110.933
C4 C2 H13 112.632 C4 C5 H11 125.175
C5 C3 H9 110.933 C5 C3 H12 112.632
C5 C4 H10 125.175 H6 C1 H7 107.633
H8 C2 H13 106.924 H9 C3 H12 106.924
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability