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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.056128
HF Energy-0.056128
Nuclear repulsion energy102.627478
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 AM1
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2995 2856 30.75 157.95 0.37 0.54
2 A' 1401 1336 127.24 40.90 0.17 0.29
3 A' 1262 1203 6.03 22.73 0.57 0.72
4 A' 592 564 26.47 33.46 0.19 0.32
5 A' 408 389 3.07 12.35 0.28 0.44
6 A' 164 156 0.35 7.13 0.70 0.82
7 A" 1029 981 55.17 35.91 0.75 0.86
8 A" 721 688 83.42 45.51 0.75 0.86
9 A" 316 302 0.54 6.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4444.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4237.6 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 AM1
ABC
0.15904 0.04215 0.03398

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.844 0.000
H2 -1.092 1.348 0.000
F3 0.893 1.799 0.000
Br4 -0.091 -0.323 1.582
Br5 -0.091 -0.323 -1.582

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.12041.37191.96601.9660
H21.12042.03622.50922.5092
F31.37192.03622.82442.8244
Br41.96602.50922.82443.1640
Br51.96602.50922.82443.1640

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.155 H2 C1 Br4 105.480
H2 C1 Br5 105.480 F3 C1 Br4 114.417
F3 C1 Br5 114.417 Br4 C1 Br5 107.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability