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All results from a given calculation for CHF3 (Methane, trifluoro-)

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-338.254639
Energy at 298.15K 
HF Energy-338.254639
Nuclear repulsion energy133.979661
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 B1B95/6-311G**
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 3162 3036 45.76 65.09 0.20 0.34
2 A1 1160 1114 118.08 3.04 0.01 0.01
3 A1 706 678 15.97 1.76 0.47 0.64
4 E 1411 1355 76.73 3.43 0.75 0.86
4 E 1411 1355 76.72 3.43 0.75 0.86
5 E 1187 1140 290.99 2.60 0.75 0.86
5 E 1187 1140 290.99 2.60 0.75 0.86
6 E 511 491 2.90 1.29 0.75 0.86
6 E 511 491 2.90 1.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5623.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 5399.4 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 B1B95/6-311G** An error occurred on the server when processing the URL. Please contact the system administrator.

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