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All results from a given calculation for CHBrF2 (Methane, bromodifluoro-)

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-0.154418
HF Energy-0.154418
Nuclear repulsion energy112.965326
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' 2983 2845 14.52 174.64 0.33 0.50
2 A' 1386 1322 173.40 29.55 0.53 0.70
3 A' 1169 1115 100.31 30.22 0.55 0.71
4 A' 639 609 83.95 41.70 0.36 0.53
5 A' 542 517 16.37 5.79 0.37 0.54
6 A' 346 330 0.51 11.62 0.45 0.62
7 A" 1462 1394 114.21 0.30 0.75 0.86
8 A" 1245 1187 4.90 26.22 0.75 0.86
9 A" 320 305 3.43 6.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5046.3 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 4811.7 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
0.34967 0.08425 0.07062

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 -0.873 -0.526 0.000
H2 -1.790 0.129 0.000
Br3 0.650 0.797 0.000
F4 -0.873 -1.381 1.069
F5 -0.873 -1.381 -1.069

Atom - Atom Distances (Å)
  C1 H2 Br3 F4 F5
C11.12652.01651.36891.3689
H21.12652.52932.06452.0645
Br32.01652.52932.86382.8638
F41.36892.06452.86382.1378
F51.36892.06452.86382.1378

picture of Methane, bromodifluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 Br3 103.516 H2 C1 F4 111.278
H2 C1 F5 111.278 Br3 C1 F4 114.180
Br3 C1 F5 114.180 F4 C1 F5 102.679
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability