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All results from a given calculation for C4H6 (Cyclobutene)

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 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-155.464973
Energy at 298.15K-155.471174
HF Energy-154.925493
Nuclear repulsion energy112.957049
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 3235 3074 23.50      
2 A1 3091 2938 39.86      
3 A1 1608 1529 0.25      
4 A1 1528 1452 0.52      
5 A1 1238 1177 3.15      
6 A1 1153 1095 0.24      
7 A1 1022 971 0.02      
8 A1 920 875 1.74      
9 A2 3141 2985 0.00      
10 A2 1187 1128 0.00      
11 A2 1045 993 0.00      
12 A2 885 841 0.00      
13 A2 288 274 0.00      
14 B1 3154 2997 49.18      
15 B1 1118 1062 4.94      
16 B1 883 840 16.14      
17 B1 645 613 55.97      
18 B2 3204 3045 15.68      
19 B2 3087 2933 36.52      
20 B2 1505 1430 1.14      
21 B2 1331 1265 14.61      
22 B2 1243 1181 4.34      
23 B2 924 878 13.92      
24 B2 850 807 0.67      

Unscaled Zero Point Vibrational Energy (zpe) 19142.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 18191.5 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 MP2/6-311G*
ABC
0.43005 0.40833 0.22750

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 0.675 0.814
C2 0.000 -0.675 0.814
C3 0.000 0.784 -0.700
C4 0.000 -0.784 -0.700
H5 0.000 1.423 1.602
H6 0.000 -1.423 1.602
H7 0.890 1.242 -1.144
H8 -0.890 -1.242 -1.144
H9 -0.890 1.242 -1.144
H10 0.890 -1.242 -1.144

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.35011.51832.10321.08702.24172.22432.88112.22432.8811
C21.35012.10321.51832.24171.08702.88112.22432.88112.2243
C31.51832.10321.56892.38963.19011.09462.25721.09462.2572
C42.10321.51831.56893.19012.38962.25721.09462.25721.0946
H51.08702.24172.38963.19012.84702.89273.92922.89273.9292
H62.24171.08703.19012.38962.84703.92922.89273.92922.8927
H72.22432.88111.09462.25722.89273.92923.05551.77982.4836
H82.88112.22432.25721.09463.92922.89273.05552.48361.7798
H92.22432.88111.09462.25722.89273.92921.77982.48363.0555
H102.88112.22432.25721.09463.92922.89272.48361.77983.0555

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.133 C1 C2 H6 133.517
C1 C3 C4 85.867 C1 C3 H7 115.757
C1 C3 H9 115.757 C2 C1 C3 94.133
C2 C1 H5 133.517 C2 C4 C3 85.867
C2 C4 H8 115.757 C2 C4 H10 115.757
C3 C1 H5 132.349 C3 C4 H8 114.697
C3 C4 H10 114.697 C4 C2 H6 132.349
C4 C3 H7 114.697 C4 C3 H9 114.697
H7 C3 H9 108.783 H8 C4 H10 108.783
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability