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

using model chemistry: BLYP/6-311G*

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 BLYP/6-311G*
 hartrees
Energy at 0K-154.335280
Energy at 298.15K 
HF Energy-154.335280
Nuclear repulsion energy73.899650
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 BLYP/6-311G*
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' 3578 3569 1.40      
2 A' 3063 3056 14.86      
3 A' 2887 2880 78.26      
4 A' 1492 1489 0.33      
5 A' 1447 1443 3.26      
6 A' 1401 1398 4.20      
7 A' 1213 1210 54.78      
8 A' 1006 1003 29.73      
9 A' 895 893 86.53      
10 A' 613 612 19.01      
11 A' 363 362 30.48      
12 A" 3163 3155 22.37      
13 A" 2911 2904 73.10      
14 A" 1251 1248 0.08      
15 A" 1136 1133 0.55      
16 A" 798 796 0.23      
17 A" 234 233 124.28      
18 A" 175i 174i 5.66      

Unscaled Zero Point Vibrational Energy (zpe) 13638.3 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 13604.2 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 BLYP/6-311G*
ABC
1.23483 0.32105 0.28370

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.122 -0.397 0.000
C2 0.000 0.543 0.000
C3 1.274 -0.231 0.000
H4 -1.937 0.143 0.000
H5 -0.051 1.193 0.895
H6 -0.051 1.193 -0.895
H7 1.688 -0.614 -0.933
H8 1.688 -0.614 0.933

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46422.40180.97752.11572.11572.96922.9692
C21.46421.49051.97821.10691.10692.24922.2492
C32.40181.49053.23262.14042.14041.09021.0902
H40.97751.97823.23262.33702.33703.81923.8192
H52.11571.10692.14042.33701.79033.10292.5076
H62.11571.10692.14042.33701.79032.50763.1029
H72.96922.24921.09023.81923.10292.50761.8656
H82.96922.24921.09023.81922.50763.10291.8656

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 108.750 O1 C2 H5 109.965
O1 C2 H6 109.965 C2 O1 H4 106.517
C2 C3 H7 120.487 C2 C3 H8 120.487
C3 C2 H5 110.110 C3 C2 H6 110.110
H5 C2 H6 107.936 H7 C3 H8 117.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.532      
2 C -0.200      
3 C -0.376      
4 H 0.356      
5 H 0.175      
6 H 0.175      
7 H 0.201      
8 H 0.201      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.179 1.556 0.000 1.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.974 -2.830 0.000
y -2.830 -20.520 0.000
z 0.000 0.000 -19.100
Traceless
 xyz
x 2.837 -2.830 0.000
y -2.830 -2.483 0.000
z 0.000 0.000 -0.353
Polar
3z2-r2-0.707
x2-y23.547
xy-2.830
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.069 -0.515 0.000
y -0.515 3.648 0.000
z 0.000 0.000 3.673


<r2> (average value of r2) Å2
<r2> 51.364
(<r2>)1/2 7.167

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-154.336866
Energy at 298.15K-154.341496
HF Energy-154.336866
Nuclear repulsion energy74.282843
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 BLYP/6-311G*
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 3622 3613 1.27      
2 A 3181 3173 14.48      
3 A 3075 3067 9.11      
4 A 2854 2847 80.53      
5 A 2767 2760 82.70      
6 A 1463 1459 4.57      
7 A 1429 1426 4.25      
8 A 1391 1387 0.87      
9 A 1254 1251 59.24      
10 A 1182 1179 8.50      
11 A 1070 1068 1.70      
12 A 1037 1034 69.43      
13 A 924 921 18.78      
14 A 823 821 19.83      
15 A 466 465 37.34      
16 A 399 398 27.67      
17 A 280 279 104.27      
18 A 162 162 20.93      

Unscaled Zero Point Vibrational Energy (zpe) 13688.7 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 13654.5 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 BLYP/6-311G*
ABC
1.31369 0.32755 0.27922

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.124 -0.380 -0.079
C2 -0.003 0.523 0.044
C3 1.259 -0.256 -0.016
H4 -1.928 0.116 0.161
H5 -0.069 1.080 1.010
H6 -0.017 1.296 -0.754
H7 2.194 0.218 -0.314
H8 1.277 -1.276 0.366

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44492.38760.97472.10522.11883.37962.6010
C21.44491.48491.97081.11731.11062.24692.2313
C32.38761.48493.21392.14542.14081.08931.0892
H40.97471.97083.21392.25972.42474.15043.5000
H52.10521.11732.14542.25971.77822.76002.7882
H62.11881.11062.14082.42471.77822.49913.0892
H73.37962.24691.08934.15042.76002.49911.8801
H82.60102.23131.08923.50002.78823.08921.8801

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 109.152 O1 C2 H5 109.842
O1 C2 H6 111.341 C2 O1 H4 107.487
C2 C3 H7 120.808 C2 C3 H8 119.387
C3 C2 H5 110.265 C3 C2 H6 110.303
H5 C2 H6 105.905 H7 C3 H8 119.315
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.534      
2 C -0.183      
3 C -0.404      
4 H 0.362      
5 H 0.177      
6 H 0.182      
7 H 0.193      
8 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.302 1.717 0.624 1.852
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.354 -1.802 -1.064
y -1.802 -19.684 -0.554
z -1.064 -0.554 -20.476
Traceless
 xyz
x 3.726 -1.802 -1.064
y -1.802 -1.270 -0.554
z -1.064 -0.554 -2.456
Polar
3z2-r2-4.913
x2-y23.330
xy-1.802
xz-1.064
yz-0.554


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.119 -0.344 -0.258
y -0.344 4.134 -0.113
z -0.258 -0.113 3.161


<r2> (average value of r2) Å2
<r2> 51.194
(<r2>)1/2 7.155