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

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-153.543171
Energy at 298.15K 
HF Energy-153.543171
Nuclear repulsion energy74.948970
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 LSDA/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' 3709 3640 4.11      
2 A' 3102 3044 5.87      
3 A' 2888 2834 64.55      
4 A' 1466 1439 0.70      
5 A' 1432 1405 7.27      
6 A' 1379 1353 3.50      
7 A' 1192 1169 37.98      
8 A' 1057 1037 104.96      
9 A' 1021 1002 35.82      
10 A' 621 609 21.43      
11 A' 361 354 28.75      
12 A" 3212 3152 6.44      
13 A" 2921 2866 57.64      
14 A" 1226 1203 0.03      
15 A" 1134 1112 0.93      
16 A" 784 770 0.01      
17 A" 230 225 125.29      
18 A" 249i 244i 6.60      

Unscaled Zero Point Vibrational Energy (zpe) 13741.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13484.9 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 LSDA/6-31G**
ABC
1.26809 0.33208 0.29417

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.106 -0.364 0.000
C2 0.000 0.527 0.000
C3 1.246 -0.255 0.000
H4 -1.912 0.185 0.000
H5 -0.019 1.191 0.894
H6 -0.019 1.191 -0.894
H7 1.660 -0.641 -0.936
H8 1.660 -0.641 0.936

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42012.35430.97572.09682.09682.93302.9330
C21.42011.47111.94271.11331.11332.23522.2352
C32.35431.47113.18892.11882.11881.09381.0938
H40.97571.94273.18892.32252.32253.78423.7842
H52.09681.11332.11882.32251.78733.08582.4853
H62.09681.11332.11882.32251.78732.48533.0858
H72.93302.23521.09383.78423.08582.48531.8718
H82.93302.23521.09383.78422.48533.08581.8718

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 109.022 O1 C2 H5 111.139
O1 C2 H6 111.139 C2 O1 H4 106.891
C2 C3 H7 120.546 C2 C3 H8 120.546
C3 C2 H5 109.360 C3 C2 H6 109.360
H5 C2 H6 106.778 H7 C3 H8 117.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.504      
2 C -0.079      
3 C -0.261      
4 H 0.319      
5 H 0.117      
6 H 0.117      
7 H 0.145      
8 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.240 1.413 0.000 1.434
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.298 -2.772 0.000
y -2.772 -19.900 0.000
z 0.000 0.000 -18.692
Traceless
 xyz
x 2.998 -2.772 0.000
y -2.772 -2.405 0.000
z 0.000 0.000 -0.593
Polar
3z2-r2-1.187
x2-y23.602
xy-2.772
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.578 -0.608 0.000
y -0.608 3.384 0.000
z 0.000 0.000 3.573


<r2> (average value of r2) Å2
<r2> 49.852
(<r2>)1/2 7.061

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-153.546947
Energy at 298.15K-153.551587
HF Energy-153.546947
Nuclear repulsion energy75.409125
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 LSDA/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 3753 3683 17.42      
2 A 3235 3175 2.01      
3 A 3118 3060 1.49      
4 A 2833 2780 63.59      
5 A 2756 2704 63.90      
6 A 1439 1413 15.58      
7 A 1403 1377 0.34      
8 A 1353 1327 1.17      
9 A 1226 1203 76.74      
10 A 1168 1146 6.94      
11 A 1143 1122 66.97      
12 A 1058 1039 13.56      
13 A 934 917 17.15      
14 A 833 817 10.01      
15 A 453 444 44.02      
16 A 399 392 34.47      
17 A 292 286 69.73      
18 A 163 160 42.85      

Unscaled Zero Point Vibrational Energy (zpe) 13778.7 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13521.0 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 LSDA/6-31G**
ABC
1.36063 0.34022 0.28873

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.097 -0.376 -0.061
C2 -0.008 0.514 0.033
C3 1.233 -0.253 -0.015
H4 -1.902 0.138 0.122
H5 -0.056 1.098 0.988
H6 -0.015 1.273 -0.784
H7 2.184 0.244 -0.219
H8 1.219 -1.307 0.274

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41012.33410.97262.08712.10073.34322.5182
C21.41011.46041.93331.11981.11472.22312.2091
C32.33411.46043.16282.11972.11651.09241.0925
H40.97261.93333.16282.25372.38114.10203.4425
H52.08711.11982.11972.25371.78072.68382.8135
H62.10071.11472.11652.38111.78072.49303.0491
H73.34322.22311.09244.10202.68382.49301.8922
H82.51822.20911.09253.44252.81353.04911.8922

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 108.794 O1 C2 H5 110.650
O1 C2 H6 112.087 C2 O1 H4 107.030
C2 C3 H7 120.435 C2 C3 H8 119.141
C3 C2 H5 109.779 C3 C2 H6 109.825
H5 C2 H6 105.668 H7 C3 H8 120.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.506      
2 C -0.063      
3 C -0.285      
4 H 0.325      
5 H 0.125      
6 H 0.125      
7 H 0.129      
8 H 0.149      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.492 1.609 0.567 1.775
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.706 -1.696 -0.842
y -1.696 -18.988 -0.384
z -0.842 -0.384 -20.177
Traceless
 xyz
x 3.876 -1.696 -0.842
y -1.696 -1.046 -0.384
z -0.842 -0.384 -2.830
Polar
3z2-r2-5.660
x2-y23.282
xy-1.696
xz-0.842
yz-0.384


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.855 -0.349 -0.244
y -0.349 4.026 -0.111
z -0.244 -0.111 2.837


<r2> (average value of r2) Å2
<r2> 49.632
(<r2>)1/2 7.045