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All results from a given calculation for CH2FCH2OH (2-fluoroethanol)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-253.532634
Energy at 298.15K 
HF Energy-252.922909
Nuclear repulsion energy131.187830
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 MP2/6-31G*
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 3764 3549 38.02 47.37 0.26 0.41
2 A 3200 3018 36.51 46.55 0.73 0.84
3 A 3180 2998 23.59 72.34 0.46 0.63
4 A 3128 2950 26.21 95.05 0.14 0.24
5 A 3085 2909 39.54 93.91 0.18 0.31
6 A 1572 1483 1.84 6.07 0.73 0.85
7 A 1563 1474 1.50 12.74 0.74 0.85
8 A 1479 1395 33.84 4.85 0.61 0.76
9 A 1450 1368 27.10 3.20 0.73 0.85
10 A 1422 1341 6.84 10.53 0.75 0.86
11 A 1296 1222 8.86 10.97 0.71 0.83
12 A 1257 1186 15.53 7.19 0.75 0.86
13 A 1170 1103 2.43 2.35 0.31 0.47
14 A 1134 1069 84.24 5.38 0.71 0.83
15 A 1086 1024 55.77 1.88 0.64 0.78
16 A 931 878 16.32 6.75 0.31 0.48
17 A 899 848 33.44 4.08 0.43 0.60
18 A 535 504 11.73 1.04 0.74 0.85
19 A 446 421 146.05 2.97 0.74 0.85
20 A 331 312 12.81 0.26 0.57 0.73
21 A 173 163 12.40 0.03 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 16551.0 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 15607.5 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 MP2/6-31G*
ABC
0.51138 0.18924 0.15520

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C1

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