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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-155.458393
Energy at 298.15K-155.464634
HF Energy-154.908901
Nuclear repulsion energy113.338275
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 3299 3089 21.73      
2 A1 3141 2941 37.81      
3 A1 1648 1543 0.72      
4 A1 1550 1452 0.07      
5 A1 1261 1181 0.78      
6 A1 1173 1099 0.02      
7 A1 1042 976 0.00      
8 A1 932 872 0.93      
9 A2 3193 2990 0.00      
10 A2 1202 1126 0.00      
11 A2 1061 993 0.00      
12 A2 915 857 0.00      
13 A2 290 271 0.00      
14 B1 3206 3002 49.10      
15 B1 1131 1059 4.43      
16 B1 900 842 12.81      
17 B1 657 615 41.75      
18 B2 3268 3060 13.16      
19 B2 3136 2937 35.80      
20 B2 1528 1431 0.00      
21 B2 1368 1281 10.13      
22 B2 1267 1186 3.15      
23 B2 942 882 9.48      
24 B2 855 800 1.38      

Unscaled Zero Point Vibrational Energy (zpe) 19480.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 18243.6 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
0.43269 0.41133 0.22902

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 0.782 -0.697
C4 0.000 -0.782 -0.697
H5 0.000 1.419 1.595
H6 0.000 -1.419 1.595
H7 0.887 1.237 -1.141
H8 -0.887 -1.237 -1.141
H9 -0.887 1.237 -1.141
H10 0.887 -1.237 -1.141

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.34701.51252.09631.08192.23482.21742.87212.21742.8721
C21.34702.09631.51252.23481.08192.87212.21742.87212.2174
C31.51252.09631.56412.37933.17821.09092.24921.09092.2492
C42.09631.51251.56413.17822.37932.24921.09092.24921.0909
H51.08192.23482.37933.17822.83872.88233.91532.88233.9153
H62.23481.08193.17822.37932.83873.91532.88233.91532.8823
H72.21742.87211.09092.24922.88233.91533.04341.77302.4735
H82.87212.21742.24921.09093.91532.88233.04342.47351.7730
H92.21742.87211.09092.24922.88233.91531.77302.47353.0434
H102.87212.21742.24921.09093.91532.88232.47351.77303.0434

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.114 C1 C2 H6 133.582
C1 C3 C4 85.886 C1 C3 H7 115.854
C1 C3 H9 115.854 C2 C1 C3 94.114
C2 C1 H5 133.582 C2 C4 C3 85.886
C2 C4 H8 115.854 C2 C4 H10 115.854
C3 C1 H5 132.304 C3 C4 H8 114.636
C3 C4 H10 114.636 C4 C2 H6 132.304
C4 C3 H7 114.636 C4 C3 H9 114.636
H7 C3 H9 108.712 H8 C4 H10 108.712
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability