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All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-155.372516
Energy at 298.15K-155.378864
HF Energy-154.899361
Nuclear repulsion energy113.578457
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3330 3076 20.74      
2 A1 3166 2925 41.76      
3 A1 1739 1607 0.53      
4 A1 1590 1468 0.00      
5 A1 1309 1210 1.07      
6 A1 1198 1106 0.06      
7 A1 1059 978 0.03      
8 A1 954 881 1.43      
9 A2 3204 2959 0.00      
10 A2 1240 1145 0.00      
11 A2 1102 1018 0.00      
12 A2 971 897 0.00      
13 A2 322 298 0.00      
14 B1 3218 2972 58.65      
15 B1 1163 1074 5.88      
16 B1 921 850 15.39      
17 B1 688 636 46.61      
18 B2 3298 3046 13.67      
19 B2 3158 2918 42.94      
20 B2 1565 1446 0.00      
21 B2 1404 1297 13.09      
22 B2 1311 1211 3.03      
23 B2 956 883 12.49      
24 B2 895 826 1.32      

Unscaled Zero Point Vibrational Energy (zpe) 19879.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 18362.7 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 CID/6-31G*
ABC
0.43607 0.41144 0.22998

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -0.666 0.812
C2 0.000 0.666 0.812
C3 0.000 -0.781 -0.697
C4 0.000 0.781 -0.697
H5 0.000 -1.413 1.594
H6 0.000 1.413 1.594
H7 -0.886 -1.239 -1.140
H8 0.886 1.239 -1.140
H9 0.886 -1.239 -1.140
H10 -0.886 1.239 -1.140

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10
C11.33231.51342.09071.08152.22132.21812.86712.21812.8671
C21.33232.09071.51342.22131.08152.86712.21812.86712.2181
C31.51342.09071.56182.37703.17231.09092.24921.09092.2492
C42.09071.51341.56183.17232.37702.24921.09092.24921.0909
H51.08152.22132.37703.17232.82572.87883.90992.87883.9099
H62.22131.08153.17232.37702.82573.90992.87883.90992.8788
H72.21812.86711.09092.24922.87883.90993.04591.77222.4772
H82.86712.21812.24921.09093.90992.87883.04592.47721.7722
H92.21812.86711.09092.24922.87883.90991.77222.47723.0459
H102.86712.21812.24921.09093.90992.87882.47721.77223.0459

picture of Cyclobutene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 94.348 C1 C2 H6 133.662
C1 C3 C4 85.652 C1 C3 H7 115.840
C1 C3 H9 115.840 C2 C1 C3 94.348
C2 C1 H5 133.662 C2 C4 C3 85.652
C2 C4 H8 115.840 C2 C4 H10 115.840
C3 C1 H5 131.989 C3 C4 H8 114.807
C3 C4 H10 114.807 C4 C2 H6 131.989
C4 C3 H7 114.807 C4 C3 H9 114.807
H7 C3 H9 108.635 H8 C4 H10 108.635
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability