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All results from a given calculation for CH3Br (methyl bromide)

using model chemistry: CCSD(T)/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/6-311G**
 hartrees
Energy at 0K-2612.312359
Energy at 298.15K 
HF Energy-2611.994404
Nuclear repulsion energy88.722146
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 CCSD(T)/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 A1 3087 2978        
2 A1 1366 1318        
3 A1 619 597        
4 E 3194 3081        
4 E 3194 3081        
5 E 1484 1432        
5 E 1484 1432        
6 E 976 942        
6 E 976 942        

Unscaled Zero Point Vibrational Energy (zpe) 8190.6 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 7901.5 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 CCSD(T)/6-311G**
ABC
5.19483 0.31622 0.31622

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.528
Br2 0.000 0.000 0.422
H3 0.000 1.036 -1.868
H4 0.897 -0.518 -1.868
H5 -0.897 -0.518 -1.868

Atom - Atom Distances (Å)
  C1 Br2 H3 H4 H5
C11.94971.09051.09051.0905
Br21.94972.51362.51362.5136
H31.09052.51361.79441.7944
H41.09052.51361.79441.7944
H51.09052.51361.79441.7944

picture of methyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 H3 108.193 Br2 C1 H4 108.193
Br2 C1 H5 108.193 H3 C1 H4 110.718
H3 C1 H5 110.718 H4 C1 H5 110.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability