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All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2D 1A1
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-156.979868
Energy at 298.15K-156.989084
HF Energy-156.150127
Nuclear repulsion energy127.718248
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=FULL/cc-pVTZ
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 3115 2999        
2 A1 3073 2959        
3 A1 1537 1480        
4 A1 1186 1142        
5 A1 1037 998        
6 A1 247 238        
7 A2 1261 1214        
8 A2 969 933        
9 B1 1268 1221        
10 B1 1174 1130        
11 B1 950 915        
12 B2 3135 3018        
13 B2 3074 2960        
14 B2 1507 1451        
15 B2 920 886        
16 B2 620 597        
17 E 3122 3006        
17 E 3122 3006        
18 E 3074 2960        
18 E 3074 2960        
19 E 1498 1443        
19 E 1498 1443        
20 E 1295 1247        
20 E 1295 1247        
21 E 1262 1215        
21 E 1262 1215        
22 E 927 892        
22 E 927 892        
23 E 763 735        
23 E 763 735        

Unscaled Zero Point Vibrational Energy (zpe) 24475.6 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 23567.5 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 MP4=FULL/cc-pVTZ
ABC
0.36015 0.36015 0.21572

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.072 0.150
C2 0.000 -1.072 0.150
C3 -1.072 0.000 -0.150
C4 1.072 0.000 -0.150
H5 0.000 1.328 1.208
H6 0.000 1.984 -0.439
H7 0.000 -1.328 1.208
H8 0.000 -1.984 -0.439
H9 -1.328 0.000 -1.208
H10 -1.984 0.000 0.439
H11 1.328 0.000 -1.208
H12 1.984 0.000 0.439

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C12.14411.54551.54551.08811.08572.62273.11252.18072.27382.18072.2738
C22.14411.54551.54552.62273.11251.08811.08572.18072.27382.18072.2738
C31.54551.54552.14412.18072.27382.18072.27381.08811.08572.62273.1125
C41.54551.54552.14412.18072.27382.18072.27382.62273.11251.08811.0857
H51.08812.62272.18072.18071.77222.65603.69883.05932.50843.05932.5084
H61.08573.11252.27382.27381.77223.69883.96862.50842.94022.50842.9402
H72.62271.08812.18072.18072.65603.69881.77223.05932.50843.05932.5084
H83.11251.08572.27382.27383.69883.96861.77222.50842.94022.50842.9402
H92.18072.18071.08812.62273.05932.50843.05932.50841.77222.65603.6988
H102.27382.27381.08573.11252.50842.94022.50842.94021.77223.69883.9686
H112.18072.18072.62271.08813.05932.50843.05932.50842.65603.69881.7722
H122.27382.27383.11251.08572.50842.94022.50842.94023.69883.96861.7722

picture of cyclobutane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C2 87.841 C1 C3 H9 110.598
C1 C3 H10 118.531 C1 C4 C2 87.841
C1 C4 H11 110.598 C1 C4 H12 118.531
C2 C3 H9 110.598 C2 C3 H10 118.531
C2 C4 H11 110.598 C2 C4 H12 118.531
C3 C1 C4 87.841 C3 C1 H5 110.598
C3 C1 H6 118.531 C3 C2 C4 87.841
C3 C2 H7 110.598 C3 C2 H8 118.531
C4 C1 H5 110.598 C4 C1 H6 118.531
C4 C2 H7 110.598 C4 C2 H8 118.531
H5 C1 H6 109.226 H7 C2 H8 109.226
H9 C3 H10 109.226 H11 C4 H12 109.226
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability