return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C5H5 (cyclopentadienyl radical)

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 2B1

Conformer 1 (D5H)

Jump to S1C2
Vibrational Frequencies calculated at QCISD/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-192.906791
Energy at 298.15K-192.911511
HF Energy-192.213045
Nuclear repulsion energy147.250661
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 QCISD/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3268 3165 0.04      
2 A1 3259 3157 9.27      
3 A1 3229 3128 0.87      
4 A1 1574 1525 0.31      
5 A1 1456 1411 2.09      
6 A1 1137 1101 0.02      
7 A1 1077 1043 6.36      
8 A1 1032 1000 7.48      
9 A1 831 805 0.30      
10 A2 862 835 0.00      
11 A2 772 748 0.00      
12 A2 509 493 0.00      
13 B1 826 801 10.01      
14 B1 699 677 0.83      
15 B1 663 642 110.52      
16 B1 478 463 8.21      
17 B2 3242 3140 15.77      
18 B2 3230 3129 2.70      
19 B2 1747 1692 304.22      
20 B2 1369 1326 62.91      
21 B2 1268 1228 0.14      
22 B2 1114 1079 20.96      
23 B2 955 926 0.04      
24 B2 834 808 3.08      

Unscaled Zero Point Vibrational Energy (zpe) 17713.9 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 17159.5 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 QCISD/aug-cc-pVDZ
ABC
0.30348 0.27848 0.14522

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.235
C2 0.000 1.137 0.398
C3 0.000 0.686 -1.016
C4 0.000 -0.686 -1.016
C5 0.000 -1.137 0.398
H6 0.000 0.000 2.325
H7 0.000 2.180 0.725
H8 0.000 1.346 -1.885
H9 0.000 -1.346 -1.885
H10 0.000 -2.180 0.725

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C11.41202.35282.35281.41201.09052.23933.39793.39792.2393
C21.41201.48402.30672.27432.23801.09312.29253.37283.3336
C32.35281.48401.37112.30673.41082.29411.09152.20943.3529
C42.35282.30671.37111.48403.41083.35292.20941.09152.2941
C51.41202.27432.30671.48402.23803.33363.37282.29251.0931
H61.09052.23803.41083.41082.23802.70504.42034.42032.7050
H72.23931.09312.29413.35293.33362.70502.73994.38664.3607
H83.39792.29251.09152.20943.37284.42032.73992.69114.3866
H93.39793.37282.20941.09152.29254.42034.38662.69112.7399
H102.23933.33363.35292.29411.09312.70504.36074.38662.7399

picture of cyclopentadienyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 108.640 C1 C2 H7 126.258
C1 C5 C4 108.640 C1 C5 H10 126.258
C2 C1 C5 107.286 C2 C1 H6 126.357
C2 C3 C4 107.717 C2 C3 H8 125.077
C3 C2 H7 125.102 C3 C4 C5 107.717
C3 C4 H9 127.206 C4 C3 H8 127.206
C4 C5 H10 125.102 C5 C1 H6 126.357
C5 C4 H9 125.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability