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All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: G3MP2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at G3MP2
 hartrees
Energy at 0K-151.832795
Energy at 298.15K-151.829456
HF Energy-151.135600
Nuclear repulsion energy63.931839
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 HF/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 Σg 2345 2209 0.00 100.25 0.45 0.62
2 Σg 1021 962 0.00 277.57 0.36 0.53
3 Σu 1740 1640 142.35 0.00 0.00 0.00
4 Πg 408 384 0.00 5.25 0.75 0.86
4 Πg 408 384 0.00 5.25 0.75 0.86
5 Πu 210 197 25.62 0.00 0.00 0.00
5 Πu 210 197 25.62 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3170.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2987.3 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 MP2=FULL/6-31G*
B
0.16472

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.648
C2 0.000 0.000 -0.648
C3 0.000 0.000 1.961
C4 0.000 0.000 -1.961

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.29591.31272.6086
C21.29592.60861.3127
C31.31272.60863.9214
C42.60861.31273.9214

picture of Carbon tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 180.000 C2 C1 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability