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

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B3LYPultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-254.385139
Energy at 298.15K 
HF Energy-254.385139
Nuclear repulsion energy130.297987
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 B3LYPultrafine/daug-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 3804 3804 40.83 60.36 0.15 0.26
2 A 3097 3097 29.95 47.97 0.74 0.85
3 A 3075 3075 28.15 95.84 0.27 0.42
4 A 3041 3041 23.11 129.16 0.11 0.20
5 A 3000 3000 38.78 138.24 0.14 0.24
6 A 1494 1494 4.02 3.16 0.75 0.86
7 A 1489 1489 4.09 5.84 0.74 0.85
8 A 1422 1422 23.31 2.40 0.21 0.34
9 A 1399 1399 15.70 0.93 0.74 0.85
10 A 1378 1378 3.82 4.31 0.56 0.72
11 A 1264 1264 10.15 4.11 0.69 0.82
12 A 1219 1219 14.92 2.75 0.67 0.81
13 A 1121 1121 7.38 2.79 0.18 0.31
14 A 1087 1087 90.08 2.04 0.73 0.85
15 A 1035 1035 78.12 3.19 0.57 0.73
16 A 891 891 17.66 4.63 0.30 0.46
17 A 854 854 35.21 4.90 0.26 0.41
18 A 515 515 10.24 0.76 0.70 0.82
19 A 370 370 83.82 0.76 0.71 0.83
20 A 309 309 40.38 0.50 0.37 0.55
21 A 146 146 10.89 0.11 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 16003.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16003.9 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 B3LYPultrafine/daug-cc-pVTZ
ABC
0.53253 0.17778 0.14937

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.679 0.570 0.289
C2 -0.716 0.555 -0.285
O3 1.477 -0.501 -0.190
F4 -1.383 -0.600 0.156
H5 1.177 1.491 -0.017
H6 0.623 0.562 1.383
H7 -1.294 1.418 0.052
H8 -0.697 0.517 -1.375
H9 1.049 -1.329 0.053

Atom - Atom Distances (Å)
  C1 C2 O3 F4 H5 H6 H7 H8 H9
C11.50871.41882.37401.09121.09572.15982.15971.9484
C21.50872.43611.40482.12902.13971.09151.09042.6035
O31.41882.43612.88212.02212.08173.37872.67720.9628
F42.37401.40482.88213.30992.62302.02262.01562.5403
H51.09122.12902.02213.30991.76922.47252.51102.8236
H61.09572.13972.08172.62301.76922.48553.05822.3505
H72.15981.09153.37872.02262.47252.48551.78973.6096
H82.15971.09042.67722.01562.51103.05821.78972.9145
H91.94842.60350.96282.54032.82362.35053.60962.9145

picture of 2-fluoroethanol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 109.087 C1 C2 H7 111.318
C1 C2 H8 111.374 C1 O3 H9 108.266
C2 C1 O3 112.602 C2 C1 H5 108.887
C2 C1 H6 109.461 O3 C1 H5 106.616
O3 C1 H6 111.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.242      
2 C 0.205      
3 O -0.810      
4 F -0.871      
5 H 0.549      
6 H 0.329      
7 H 0.420      
8 H 0.381      
9 H 0.040      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.414 1.395 0.269 1.479
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.675 -1.262 1.697
y -1.262 -21.264 -0.454
z 1.697 -0.454 -23.944
Traceless
 xyz
x -7.071 -1.262 1.697
y -1.262 5.546 -0.454
z 1.697 -0.454 1.525
Polar
3z2-r23.049
x2-y2-8.411
xy-1.262
xz1.697
yz-0.454


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.262 -0.138 0.047
y -0.138 5.210 0.046
z 0.047 0.046 4.769


<r2> (average value of r2) Å2
<r2> 82.057
(<r2>)1/2 9.059