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All results from a given calculation for C2F4 (Tetrafluoroethylene)

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-473.598649
Energy at 298.15K-473.600099
Nuclear repulsion energy249.334501
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/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 2116 1923 0.00      
2 Ag 877 797 0.00      
3 Ag 440 399 0.00      
4 Au 230 209 0.00      
5 B1u 1304 1185 503.92      
6 B1u 614 558 3.11      
7 B2g 694 630 0.00      
8 B2u 1492 1356 458.02      
9 B2u 232 211 5.78      
10 B3g 1508 1370 0.00      
11 B3g 617 561 0.00      
12 B3u 489 445 6.42      

Unscaled Zero Point Vibrational Energy (zpe) 5306.5 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4821.5 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 HF/6-311+G(3df,2p) An error occurred on the server when processing the URL. Please contact the system administrator.

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