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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-155.429332
Energy at 298.15K-155.435574
HF Energy-154.898541
Nuclear repulsion energy113.278891
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 3268 3079 21.47      
2 A1 3117 2937 34.51      
3 A1 1647 1552 0.34      
4 A1 1555 1465 0.01      
5 A1 1262 1189 1.63      
6 A1 1172 1104 0.08      
7 A1 1042 982 0.01      
8 A1 935 881 1.24      
9 A2 3167 2984 0.00      
10 A2 1204 1135 0.00      
11 A2 1068 1006 0.00      
12 A2 910 858 0.00      
13 A2 298 281 0.00      
14 B1 3179 2995 45.29      
15 B1 1134 1069 4.28      
16 B1 902 850 12.14      
17 B1 658 620 48.31      
18 B2 3238 3051 12.87      
19 B2 3113 2933 32.62      
20 B2 1533 1444 0.14      
21 B2 1362 1284 12.09      
22 B2 1270 1196 3.58      
23 B2 942 888 11.11      
24 B2 860 810 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 19417.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 18295.5 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=FULL/6-31G*
ABC
0.43235 0.41116 0.22901

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 0.782 -0.697
C4 0.000 -0.782 -0.697
H5 0.000 1.422 1.598
H6 0.000 -1.422 1.598
H7 0.889 1.239 -1.142
H8 -0.889 -1.239 -1.142
H9 -0.889 1.239 -1.142
H10 0.889 -1.239 -1.142

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.34541.51182.09511.08652.23782.21992.87442.21992.8744
C21.34542.09511.51182.23781.08652.87442.21992.87442.2199
C31.51182.09511.56382.38193.18161.09492.25261.09492.2526
C42.09511.51181.56383.18162.38192.25261.09492.25261.0949
H51.08652.23782.38193.18162.84482.88643.92192.88643.9219
H62.23781.08653.18162.38192.84483.92192.88643.92192.8864
H72.21992.87441.09492.25262.88643.92193.05061.77902.4782
H82.87442.21992.25261.09493.92192.88643.05062.47821.7790
H92.21992.87441.09492.25262.88643.92191.77902.47823.0506
H102.87442.21992.25261.09493.92192.88642.47821.77903.0506

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.142 C1 C2 H6 133.632
C1 C3 C4 85.858 C1 C3 H7 115.855
C1 C3 H9 115.855 C2 C1 C3 94.142
C2 C1 H5 133.632 C2 C4 C3 85.858
C2 C4 H8 115.855 C2 C4 H10 115.855
C3 C1 H5 132.226 C3 C4 H8 114.682
C3 C4 H10 114.682 C4 C2 H6 132.226
C4 C3 H7 114.682 C4 C3 H9 114.682
H7 C3 H9 108.661 H8 C4 H10 108.661
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability