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All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-155.542304
Energy at 298.15K-155.548542
HF Energy-154.917847
Nuclear repulsion energy113.264933
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 MP2/6-31G(2df,p)
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 3275 3094 15.89      
2 A1 3120 2947 29.75      
3 A1 1614 1525 0.48      
4 A1 1513 1429 0.02      
5 A1 1232 1163 1.68      
6 A1 1152 1088 0.03      
7 A1 1026 969 0.00      
8 A1 926 875 0.90      
9 A2 3173 2997 0.00      
10 A2 1189 1123 0.00      
11 A2 1040 982 0.00      
12 A2 943 890 0.00      
13 A2 297 281 0.00      
14 B1 3186 3009 30.25      
15 B1 1116 1054 4.53      
16 B1 885 836 12.79      
17 B1 656 619 37.06      
18 B2 3244 3064 8.34      
19 B2 3116 2944 27.00      
20 B2 1491 1408 0.20      
21 B2 1334 1260 11.21      
22 B2 1244 1175 1.97      
23 B2 929 878 11.17      
24 B2 855 807 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 19277.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 18207.5 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 MP2/6-31G(2df,p)
ABC
0.43222 0.41064 0.22873

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.673 0.812
C2 0.000 -0.673 0.812
C3 0.000 0.783 -0.698
C4 0.000 -0.783 -0.698
H5 0.000 1.419 1.596
H6 0.000 -1.419 1.596
H7 0.888 1.239 -1.141
H8 -0.888 -1.239 -1.141
H9 -0.888 1.239 -1.141
H10 0.888 -1.239 -1.141

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.34561.51432.09761.08242.23412.21892.87382.21892.8738
C21.34562.09761.51432.23411.08242.87382.21892.87382.2189
C31.51432.09761.56582.38073.18001.09202.25241.09202.2524
C42.09761.51431.56583.18002.38072.25241.09202.25241.0920
H51.08242.23412.38073.18002.83862.88293.91752.88293.9175
H62.23411.08243.18002.38072.83863.91752.88293.91752.8829
H72.21892.87381.09202.25242.88293.91753.04881.77542.4786
H82.87382.21892.25241.09203.91752.88293.04882.47861.7754
H92.21892.87381.09202.25242.88293.91751.77542.47863.0488
H102.87382.21892.25241.09203.91752.88292.47861.77543.0488

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.170 C1 C2 H6 133.604
C1 C3 C4 85.830 C1 C3 H7 115.778
C1 C3 H9 115.778 C2 C1 C3 94.170
C2 C1 H5 133.604 C2 C4 C3 85.830
C2 C4 H8 115.778 C2 C4 H10 115.778
C3 C1 H5 132.226 C3 C4 H8 114.704
C3 C4 H10 114.704 C4 C2 H6 132.226
C4 C3 H7 114.704 C4 C3 H9 114.704
H7 C3 H9 108.765 H8 C4 H10 108.765
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability