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All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-155.468504
Energy at 298.15K-155.474702
HF Energy-154.897660
Nuclear repulsion energy112.697729
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 MP4/6-31G*
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 3224 3079        
2 A1 3068 2929        
3 A1 1623 1550        
4 A1 1538 1469        
5 A1 1249 1192        
6 A1 1153 1101        
7 A1 1023 977        
8 A1 912 871        
9 A2 3108 2968        
10 A2 1191 1138        
11 A2 1055 1008        
12 A2 883 843        
13 A2 297 284        
14 B1 3122 2981        
15 B1 1118 1067        
16 B1 886 846        
17 B1 646 617        
18 B2 3193 3049        
19 B2 3062 2924        
20 B2 1518 1449        
21 B2 1343 1282        
22 B2 1254 1197        
23 B2 922 880        
24 B2 857 818        

Unscaled Zero Point Vibrational Energy (zpe) 19122.2 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 18257.9 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 MP4/6-31G*
ABC
0.42809 0.40658 0.22653

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -0.676 0.816
C2 0.000 0.676 0.816
C3 0.000 -0.786 -0.701
C4 0.000 0.786 -0.701
H5 0.000 -1.429 1.604
H6 0.000 1.429 1.604
H7 -0.893 -1.246 -1.148
H8 0.893 1.246 -1.148
H9 0.893 -1.246 -1.148
H10 -0.893 1.246 -1.148

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.35151.52132.10691.08992.24732.23192.88952.23192.8895
C21.35152.10691.52132.24731.08992.88952.23192.88952.2319
C31.52132.10691.57232.39303.19681.09912.26421.09912.2642
C42.10691.52131.57233.19682.39302.26421.09912.26421.0991
H51.08992.24732.39303.19682.85792.89913.94052.89913.9405
H62.24731.08993.19682.39302.85793.94052.89913.94052.8991
H72.23192.88951.09912.26422.89913.94053.06551.78502.4922
H82.88952.23192.26421.09913.94052.89913.06552.49221.7850
H92.23192.88951.09912.26422.89913.94051.78502.49223.0655
H102.88952.23192.26421.09913.94052.89912.49221.78503.0655

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.163 C1 C2 H6 133.717
C1 C3 C4 85.837 C1 C3 H7 115.862
C1 C3 H9 115.862 C2 C1 C3 94.163
C2 C1 H5 133.717 C2 C4 C3 85.837
C2 C4 H8 115.862 C2 C4 H10 115.862
C3 C1 H5 132.121 C3 C4 H8 114.735
C3 C4 H10 114.735 C4 C2 H6 132.121
C4 C3 H7 114.735 C4 C3 H9 114.735
H7 C3 H9 108.584 H8 C4 H10 108.584
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability