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All results from a given calculation for C4H6 (Cyclobutene)

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 C2V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-155.478578
Energy at 298.15K-155.484828
HF Energy-154.909022
Nuclear repulsion energy113.461406
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 A1 3302 3085 21.46      
2 A1 3144 2937 37.35      
3 A1 1651 1543 0.68      
4 A1 1552 1450 0.05      
5 A1 1263 1180 0.84      
6 A1 1175 1098 0.02      
7 A1 1043 975 0.00      
8 A1 933 872 0.95      
9 A2 3197 2987 0.00      
10 A2 1204 1125 0.00      
11 A2 1062 992 0.00      
12 A2 922 861 0.00      
13 A2 292 272 0.00      
14 B1 3210 2999 48.28      
15 B1 1134 1059 4.42      
16 B1 901 842 13.05      
17 B1 660 616 41.53      
18 B2 3271 3056 12.96      
19 B2 3139 2933 35.35      
20 B2 1530 1429 0.00      
21 B2 1370 1281 10.24      
22 B2 1269 1186 3.24      
23 B2 943 882 9.65      
24 B2 857 801 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 19511.1 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 18231.2 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
0.43365 0.41223 0.22953

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.673 0.811
C2 0.000 -0.673 0.811
C3 0.000 0.781 -0.696
C4 0.000 -0.781 -0.696
H5 0.000 1.418 1.594
H6 0.000 -1.418 1.594
H7 0.886 1.235 -1.140
H8 -0.886 -1.235 -1.140
H9 -0.886 1.235 -1.140
H10 0.886 -1.235 -1.140

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.34551.51082.09401.08092.23242.21492.86882.21492.8688
C21.34552.09401.51082.23241.08092.86882.21492.86882.2149
C31.51082.09401.56232.37693.17491.08982.24671.08982.2467
C42.09401.51081.56233.17492.37692.24671.08982.24671.0898
H51.08092.23242.37693.17492.83562.87943.91112.87943.9111
H62.23241.08093.17492.37692.83563.91112.87943.91112.8794
H72.21492.86881.08982.24672.87943.91113.04011.77152.4707
H82.86882.21492.24671.08983.91112.87943.04012.47071.7715
H92.21492.86881.08982.24672.87943.91111.77152.47073.0401
H102.86882.21492.24671.08983.91112.87942.47071.77153.0401

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.113 C1 C2 H6 133.573
C1 C3 C4 85.887 C1 C3 H7 115.843
C1 C3 H9 115.843 C2 C1 C3 94.113
C2 C1 H5 133.573 C2 C4 C3 85.887
C2 C4 H8 115.843 C2 C4 H10 115.843
C3 C1 H5 132.314 C3 C4 H8 114.631
C3 C4 H10 114.631 C4 C2 H6 132.314
C4 C3 H7 114.631 C4 C3 H9 114.631
H7 C3 H9 108.736 H8 C4 H10 108.736
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability