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All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-155.410184
Energy at 298.15K-155.416419
HF Energy-154.898419
Nuclear repulsion energy113.171300
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*
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 3267 3081 21.64      
2 A1 3116 2938 34.85      
3 A1 1644 1550 0.37      
4 A1 1554 1466 0.00      
5 A1 1261 1189 1.55      
6 A1 1171 1104 0.07      
7 A1 1041 982 0.01      
8 A1 933 880 1.22      
9 A2 3165 2984 0.00      
10 A2 1203 1134 0.00      
11 A2 1067 1006 0.00      
12 A2 903 852 0.00      
13 A2 297 280 0.00      
14 B1 3177 2996 45.93      
15 B1 1132 1068 4.25      
16 B1 901 850 11.86      
17 B1 655 618 48.64      
18 B2 3237 3052 12.97      
19 B2 3112 2934 32.95      
20 B2 1533 1446 0.12      
21 B2 1361 1283 11.96      
22 B2 1268 1196 3.49      
23 B2 941 887 10.95      
24 B2 858 809 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 19397.1 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 18291.5 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*
ABC
0.43150 0.41035 0.22852

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.674 0.812
C2 0.000 -0.674 0.812
C3 0.000 0.783 -0.697
C4 0.000 -0.783 -0.697
H5 0.000 1.423 1.599
H6 0.000 -1.423 1.599
H7 0.890 1.240 -1.143
H8 -0.890 -1.240 -1.143
H9 -0.890 1.240 -1.143
H10 0.890 -1.240 -1.143

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.34701.51352.09751.08682.23962.22192.87722.22192.8772
C21.34702.09751.51352.23961.08682.87722.22192.87722.2219
C31.51352.09751.56552.38383.18431.09532.25451.09532.2545
C42.09751.51351.56553.18432.38382.25451.09532.25451.0953
H51.08682.23962.38383.18432.84702.88863.92512.88863.9251
H62.23961.08683.18432.38382.84703.92512.88863.92512.8886
H72.22192.87721.09532.25452.88863.92513.05261.77932.4805
H82.87722.22192.25451.09533.92512.88863.05262.48051.7793
H92.22192.87721.09532.25452.88863.92511.77932.48053.0526
H102.87722.22192.25451.09533.92512.88862.48051.77933.0526

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.140 C1 C2 H6 133.638
C1 C3 C4 85.860 C1 C3 H7 115.868
C1 C3 H9 115.868 C2 C1 C3 94.140
C2 C1 H5 133.638 C2 C4 C3 85.860
C2 C4 H8 115.868 C2 C4 H10 115.868
C3 C1 H5 132.222 C3 C4 H8 114.687
C3 C4 H10 114.687 C4 C2 H6 132.222
C4 C3 H7 114.687 C4 C3 H9 114.687
H7 C3 H9 108.631 H8 C4 H10 108.631
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability