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All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-218.080083
Energy at 298.15K-218.088045
HF Energy-217.204315
Nuclear repulsion energy133.697930
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 MP3=FULL/cc-pVTZ
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' 3179 2965 23.61      
2 A' 3173 2959 44.53      
3 A' 3114 2904 21.64      
4 A' 3106 2896 6.55      
5 A' 1545 1441 5.69      
6 A' 1526 1423 5.96      
7 A' 1447 1350 28.34      
8 A' 1422 1326 4.57      
9 A' 1228 1145 22.42      
10 A' 1203 1121 47.98      
11 A' 1003 935 33.75      
12 A' 856 798 6.83      
13 A' 485 452 2.97      
14 A' 359 335 0.73      
15 A' 274 255 0.11      
16 A" 3177 2963 16.20      
17 A" 3165 2952 0.20      
18 A" 3103 2894 10.21      
19 A" 1520 1418 0.01      
20 A" 1515 1412 0.00      
21 A" 1449 1351 31.14      
22 A" 1407 1312 0.05      
23 A" 1197 1116 12.62      
24 A" 961 896 0.01      
25 A" 947 883 0.49      
26 A" 422 393 6.72      
27 A" 228 213 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 21502.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 20053.4 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 MP3=FULL/cc-pVTZ
ABC
0.29517 0.27477 0.16257

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

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