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All results from a given calculation for CH2CH2OH (2-hydroxy ethyl radical)

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 2A'
1 2 yes C1 2A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-154.300125
Energy at 298.15K 
HF Energy-154.300125
Nuclear repulsion energy74.672500
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 B3PW91/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3764 3601 6.66      
2 A' 3182 3044 10.01      
3 A' 2994 2864 70.09      
4 A' 1547 1480 1.29      
5 A' 1499 1434 4.85      
6 A' 1450 1387 7.11      
7 A' 1250 1196 59.48      
8 A' 1068 1022 87.61      
9 A' 1013 969 34.36      
10 A' 611 585 18.62      
11 A' 378 361 32.08      
12 A" 3287 3145 13.88      
13 A" 3026 2895 69.47      
14 A" 1295 1239 0.13      
15 A" 1179 1128 1.19      
16 A" 815 780 0.13      
17 A" 264 253 133.29      
18 A" 138i 132i 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 14240.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13624.0 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 B3PW91/6-31G*
ABC
1.26520 0.32727 0.28978

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 -0.366 0.000
C2 0.000 0.533 0.000
C3 1.260 -0.256 0.000
H4 -1.916 0.178 0.000
H5 -0.031 1.185 0.888
H6 -0.031 1.185 -0.888
H7 1.666 -0.643 -0.929
H8 1.666 -0.643 0.929

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43162.37710.96862.09012.09012.94502.9450
C21.43161.48671.94881.10231.10232.24112.2411
C32.37711.48673.20582.12882.12881.08541.0854
H40.96861.94883.20582.31492.31493.79093.7909
H52.09011.10232.12882.31491.77613.08612.4946
H62.09011.10232.12882.31491.77612.49463.0861
H72.94502.24111.08543.79093.08612.49461.8585
H82.94502.24111.08543.79092.49463.08611.8585

picture of 2-hydroxy ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 109.076 O1 C2 H5 110.475
O1 C2 H6 110.475 C2 O1 H4 106.986
C2 C3 H7 120.419 C2 C3 H8 120.419
C3 C2 H5 109.728 C3 C2 H6 109.728
H5 C2 H6 107.342 H7 C3 H8 117.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.620      
2 C -0.101      
3 C -0.326      
4 H 0.399      
5 H 0.148      
6 H 0.148      
7 H 0.176      
8 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.172 1.521 0.000 1.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.300 -2.864 0.000
y -2.864 -19.744 0.000
z 0.000 0.000 -18.568
Traceless
 xyz
x 2.856 -2.864 0.000
y -2.864 -2.310 0.000
z 0.000 0.000 -0.546
Polar
3z2-r2-1.091
x2-y23.444
xy-2.864
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.216 -0.537 0.000
y -0.537 3.194 0.000
z 0.000 0.000 3.400


<r2> (average value of r2) Å2
<r2> 50.199
(<r2>)1/2 7.085

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-154.301678
Energy at 298.15K-154.306318
HF Energy-154.301678
Nuclear repulsion energy75.012655
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 B3PW91/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3797 3632 14.89      
2 A 3305 3162 7.46      
3 A 3194 3056 5.88      
4 A 2964 2836 74.07      
5 A 2899 2773 77.20      
6 A 1524 1458 5.90      
7 A 1487 1423 7.18      
8 A 1438 1376 1.51      
9 A 1289 1233 71.84      
10 A 1233 1179 7.56      
11 A 1142 1093 45.36      
12 A 1081 1035 29.71      
13 A 979 937 10.46      
14 A 874 836 14.33      
15 A 454 434 25.60      
16 A 397 380 42.59      
17 A 283 271 104.81      
18 A 148 142 21.58      

Unscaled Zero Point Vibrational Energy (zpe) 14243.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13626.9 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 B3PW91/6-31G*
ABC
1.34060 0.33519 0.28432

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.380 -0.058
C2 -0.014 0.517 0.037
C3 1.250 -0.252 -0.022
H4 -1.916 0.125 0.098
H5 -0.065 1.094 0.985
H6 -0.034 1.270 -0.773
H7 2.190 0.250 -0.225
H8 1.259 -1.290 0.292

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41752.36110.96672.08512.09413.36062.5587
C21.41751.48111.94321.11091.10622.23522.2249
C32.36111.48113.19112.13462.12891.08451.0843
H40.96671.94323.19112.26982.36884.12053.4813
H52.08511.11092.13462.26981.76712.69442.8133
H62.09411.10622.12892.36881.76712.50763.0596
H73.36062.23521.08454.12052.69442.50761.8725
H82.55872.22491.08433.48132.81333.05961.8725

picture of 2-hydroxy ethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 109.068 O1 C2 H5 110.525
O1 C2 H6 111.563 C2 O1 H4 107.677
C2 C3 H7 120.412 C2 C3 H8 119.483
C3 C2 H5 110.057 C3 C2 H6 109.893
H5 C2 H6 105.698 H7 C3 H8 119.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.623      
2 C -0.089      
3 C -0.346      
4 H 0.404      
5 H 0.151      
6 H 0.152      
7 H 0.165      
8 H 0.186      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.300 1.668 0.483 1.762
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.545 -1.872 -0.625
y -1.872 -18.956 -0.444
z -0.625 -0.444 -20.012
Traceless
 xyz
x 3.938 -1.872 -0.625
y -1.872 -1.177 -0.444
z -0.625 -0.444 -2.761
Polar
3z2-r2-5.522
x2-y23.411
xy-1.872
xz-0.625
yz-0.444


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.384 -0.207 -0.193
y -0.207 3.737 -0.136
z -0.193 -0.136 2.687


<r2> (average value of r2) Å2
<r2> 50.037
(<r2>)1/2 7.074