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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: B3PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-238.929835
Energy at 298.15K-238.932650
HF Energy-238.929835
Nuclear repulsion energy76.727282
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 B3PW91/aug-cc-pVDZ
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 3068 2960 41.87 118.85 0.07 0.13
2 A1 1491 1439 0.05 3.24 0.72 0.84
3 A1 1106 1067 98.02 5.92 0.16 0.28
4 A1 515 497 4.60 1.25 0.64 0.78
5 A2 1248 1204 0.00 4.41 0.75 0.86
6 B1 3152 3040 29.19 42.86 0.75 0.86
7 B1 1159 1118 14.45 0.62 0.75 0.86
8 B2 1421 1370 9.27 0.72 0.75 0.86
9 B2 1077 1039 257.76 2.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7118.2 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 6866.2 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 B3PW91/aug-cc-pVDZ
ABC
1.62674 0.34868 0.30487

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C2v

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