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All results from a given calculation for C4H4 (cyclobutadiene)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-154.290154
Energy at 298.15K-154.293024
HF Energy-153.674878
Nuclear repulsion energy98.006810
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 MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3253 3155        
2 Ag 1539 1493        
3 Ag 1113 1079        
4 Ag 953 924        
5 Au 734 711        
6 Au 469 455        
7 B1g 798 773        
8 B1u 3242 3144        
9 B1u 1555 1508        
10 B1u 1041 1010        
11 B2g 520 504        
12 B2u 3221 3123        
13 B2u 1255 1217        
14 B2u 721 699        
15 B3g 3207 3110        
16 B3g 1168 1133        
17 B3g 855 829        
18 B3u 558 541        

Unscaled Zero Point Vibrational Energy (zpe) 13100.9 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 12704.0 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 MP4/6-311G**
ABC
0.55404 0.42436 0.24030

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.677 0.790
C2 0.000 0.677 -0.790
C3 0.000 -0.677 0.790
C4 0.000 -0.677 -0.790
H5 0.000 1.448 1.555
H6 0.000 1.448 -1.555
H7 0.000 -1.448 1.555
H8 0.000 -1.448 -1.555

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8
C11.58071.35342.08091.08552.46832.25753.1640
C21.58072.08091.35342.46831.08553.16402.2575
C31.35342.08091.58072.25753.16401.08552.4683
C42.08091.35341.58073.16402.25752.46831.0855
H51.08552.46832.25753.16403.10912.89514.2483
H62.46831.08553.16402.25753.10914.24832.8951
H72.25753.16401.08552.46832.89514.24833.1091
H83.16402.25752.46831.08554.24832.89513.1091

picture of cyclobutadiene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 90.000 C1 C2 H6 134.751
C1 C3 C4 90.000 C1 C3 H7 135.249
C2 C1 C3 90.000 C2 C1 H5 134.751
C2 C4 C3 90.000 C3 C1 H5 135.249
C4 C2 H6 135.249 C4 C3 H7 134.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability