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All results from a given calculation for C5H7 (cyclopentenyl radical)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A2
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-194.043598
Energy at 298.15K-194.050814
HF Energy-193.409390
Nuclear repulsion energy163.284503
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 MP2/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3270 3108 10.28      
2 A1 3238 3077 4.16      
3 A1 3075 2922 35.16      
4 A1 1539 1463 0.43      
5 A1 1529 1453 4.84      
6 A1 1309 1244 0.30      
7 A1 1143 1086 2.46      
8 A1 1063 1010 0.00      
9 A1 939 892 1.48      
10 A1 822 782 0.00      
11 A2 3098 2944 0.00      
12 A2 1251 1189 0.00      
13 A2 1020 969 0.00      
14 A2 649 617 0.00      
15 A2 67 64 0.00      
16 B1 3118 2963 37.06      
17 B1 1177 1118 3.01      
18 B1 966 918 6.83      
19 B1 820 779 2.31      
20 B1 614 583 84.00      
21 B1 451 428 4.90      
22 B2 3257 3095 13.20      
23 B2 3064 2911 29.60      
24 B2 1507 1432 1.52      
25 B2 1398 1329 16.57      
26 B2 1327 1261 1.47      
27 B2 1305 1240 2.85      
28 B2 1066 1013 0.41      
29 B2 916 871 20.33      
30 B2 728 692 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 22862.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 21726.1 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 MP2/6-311G*
ABC
0.26390 0.25217 0.13539

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.161
C2 0.000 1.302 0.569
C3 0.000 -1.302 0.569
C4 0.000 0.810 -1.005
C5 0.000 -0.810 -1.005
H6 0.000 0.000 2.576
H7 0.000 2.324 0.911
H8 0.000 -2.324 0.911
H9 0.891 1.149 -1.534
H10 -0.891 1.149 -1.534
H11 0.891 -1.149 -1.534
H12 -0.891 -1.149 -1.534

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C11.42971.42972.31262.31261.41472.33782.33783.06263.06263.06263.0626
C21.42972.60311.64952.63412.39151.07843.64212.28982.28983.35043.3504
C31.42972.60312.63411.64952.39153.64211.07843.35043.35042.28982.2898
C42.31261.64952.63411.62033.67132.44243.67391.09031.09032.21642.2164
C52.31262.63411.64951.62033.67133.67392.44242.21642.21641.09031.0903
H61.41472.39152.39153.67133.67132.85902.85904.35974.35974.35974.3597
H72.33781.07843.64212.44243.67392.85904.64892.85592.85594.34054.3405
H82.33783.64211.07843.67392.44242.85904.64894.34054.34052.85592.8559
H93.06262.28983.35041.09032.21644.35972.85594.34051.78172.29812.9079
H103.06262.28983.35041.09032.21644.35972.85594.34051.78172.90792.2981
H113.06263.35042.28982.21641.09034.35974.34052.85592.29812.90791.7817
H123.06263.35042.28982.21641.09034.35974.34052.85592.90792.29811.7817

picture of cyclopentenyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 97.108 C1 C2 H7 137.085
C1 C3 C5 97.108 C1 C3 H8 137.085
C2 C1 C3 131.117 C2 C1 H6 114.441
C2 C4 C5 107.334 C2 C4 H9 111.767
C2 C4 H10 111.767 C3 C1 H6 114.441
C3 C5 C4 107.334 C3 C5 H11 111.767
C3 C5 H12 111.767 C4 C2 H7 125.807
C4 C5 H11 108.111 C4 C5 H12 108.111
C5 C3 H8 125.807 C5 C4 H9 108.111
C5 C4 H10 108.111 H9 C4 H10 109.592
H11 C5 H12 109.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability