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All results from a given calculation for C4H8 (cyclobutane)

using model chemistry: MP4=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-156.699736
Energy at 298.15K-156.708952
HF Energy-156.096011
Nuclear repulsion energy126.981770
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/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 3119 2999        
2 A1 3079 2961        
3 A1 1570 1510        
4 A1 1210 1163        
5 A1 1046 1006        
6 A1 242 232        
7 A2 1275 1226        
8 A2 977 940        
9 B1 1289 1240        
10 B1 1188 1143        
11 B1 966 929        
12 B2 3145 3024        
13 B2 3072 2954        
14 B2 1538 1479        
15 B2 927 891        
16 B2 641 616        
17 E 3130 3010        
17 E 3130 3010        
18 E 3073 2955        
18 E 3073 2955        
19 E 1532 1473        
19 E 1532 1473        
20 E 1323 1272        
20 E 1323 1272        
21 E 1272 1223        
21 E 1272 1223        
22 E 939 903        
22 E 939 903        
23 E 776 746        
23 E 776 746        

Unscaled Zero Point Vibrational Energy (zpe) 24685.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 23737.3 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/6-31G*
ABC
0.35663 0.35663 0.21307

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

Point Group is D2d

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.077 0.144
C2 0.000 -1.077 0.144
C3 -1.077 0.000 -0.144
C4 1.077 0.000 -0.144
H5 0.000 1.363 1.204
H6 0.000 1.989 -0.467
H7 0.000 -1.363 1.204
H8 0.000 -1.989 -0.467
H9 -1.363 0.000 -1.204
H10 -1.989 0.000 0.467
H11 1.363 0.000 -1.204
H12 1.989 0.000 0.467

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12
C12.15401.55001.55001.09831.09732.66083.12602.19882.28472.19882.2847
C22.15401.55001.55002.66083.12601.09831.09732.19882.28472.19882.2847
C31.55001.55002.15402.19882.28472.19882.28471.09831.09732.66083.1260
C41.55001.55002.15402.19882.28472.19882.28472.66083.12601.09831.0973
H51.09832.66082.19882.19881.78402.72683.74553.08472.52143.08472.5214
H61.09733.12602.28472.28471.78403.74553.97762.52142.96362.52142.9636
H72.66081.09832.19882.19882.72683.74551.78403.08472.52143.08472.5214
H83.12601.09732.28472.28473.74553.97761.78402.52142.96362.52142.9636
H92.19882.19881.09832.66083.08472.52143.08472.52141.78402.72683.7455
H102.28472.28471.09733.12602.52142.96362.52142.96361.78403.74553.9776
H112.19882.19882.66081.09833.08472.52143.08472.52142.72683.74551.7840
H122.28472.28473.12601.09732.52142.96362.52142.96363.74553.97761.7840

picture of cyclobutane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C2 88.032 C1 C3 H9 111.107
C1 C3 H10 118.312 C1 C4 C2 88.032
C1 C4 H11 111.107 C1 C4 H12 118.312
C2 C3 H9 111.107 C2 C3 H10 118.312
C2 C4 H11 111.107 C2 C4 H12 118.312
C3 C1 C4 88.032 C3 C1 H5 111.107
C3 C1 H6 118.312 C3 C2 C4 88.032
C3 C2 H7 111.107 C3 C2 H8 118.312
C4 C1 H5 111.107 C4 C1 H6 118.312
C4 C2 H7 111.107 C4 C2 H8 118.312
H5 C1 H6 108.688 H7 C2 H8 108.688
H9 C3 H10 108.688 H11 C4 H12 108.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability