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

using model chemistry: HF/CEP-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 HF/CEP-31G*
 hartrees
Energy at 0K-29.519244
Energy at 298.15K-29.524052
HF Energy-29.519244
Nuclear repulsion energy43.876748
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 HF/CEP-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' 4146 3723 33.71      
2 A' 3320 2982 20.22      
3 A' 3220 2892 111.24      
4 A' 1659 1490 1.22      
5 A' 1612 1447 9.15      
6 A' 1544 1387 9.68      
7 A' 1333 1197 123.76      
8 A' 1168 1048 118.79      
9 A' 1065 956 6.62      
10 A' 662 595 23.29      
11 A' 396 356 41.04      
12 A" 3423 3074 47.02      
13 A" 3256 2924 101.32      
14 A" 1397 1255 1.27      
15 A" 1258 1130 3.30      
16 A" 848 762 1.38      
17 A" 308 277 168.09      
18 A" 116 104 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 15365.3 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 13798.0 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 HF/CEP-31G*
ABC
1.25280 0.32649 0.28833

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 -0.344 0.000
C2 0.000 0.544 0.000
C3 1.273 -0.272 0.000
H4 -1.914 0.170 0.000
H5 -0.031 1.183 0.886
H6 -0.031 1.183 -0.886
H7 1.627 -0.708 -0.926
H8 1.627 -0.708 0.926

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42472.38860.95102.07132.07132.91602.9160
C21.42471.51201.95061.09311.09312.25172.2517
C32.38861.51203.21812.14572.14571.08301.0830
H40.95101.95063.21812.31472.31473.76403.7640
H52.07131.09312.14572.31471.77173.09982.5154
H62.07131.09312.14572.31471.77172.51543.0998
H72.91602.25171.08303.76403.09982.51541.8523
H82.91602.25171.08303.76402.51543.09981.8523

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 108.815 O1 C2 H5 110.006
O1 C2 H6 110.006 C2 O1 H4 108.746
C2 C3 H7 119.472 C2 C3 H8 119.472
C3 C2 H5 109.865 C3 C2 H6 109.865
H5 C2 H6 108.277 H7 C3 H8 117.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.591      
2 C 0.022      
3 C -0.355      
4 H 0.413      
5 H 0.094      
6 H 0.094      
7 H 0.162      
8 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.285 1.700 0.000 1.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.147 -3.237 0.000
y -3.237 -19.940 0.000
z 0.000 0.000 -18.641
Traceless
 xyz
x 2.143 -3.237 0.000
y -3.237 -2.046 0.000
z 0.000 0.000 -0.097
Polar
3z2-r2-0.194
x2-y22.793
xy-3.237
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.958 -0.447 0.000
y -0.447 3.081 0.000
z 0.000 0.000 2.991


<r2> (average value of r2) Å2
<r2> 43.800
(<r2>)1/2 6.618

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/CEP-31G*
 hartrees
Energy at 0K-29.519685
Energy at 298.15K-29.524480
HF Energy-29.519685
Nuclear repulsion energy43.960381
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 HF/CEP-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 4160 3736 40.22      
2 A 3435 3085 33.60      
3 A 3326 2987 19.40      
4 A 3218 2890 110.42      
5 A 3164 2842 117.94      
6 A 1648 1480 3.34      
7 A 1608 1444 13.25      
8 A 1536 1380 5.53      
9 A 1383 1242 108.89      
10 A 1343 1206 20.24      
11 A 1208 1085 45.62      
12 A 1147 1030 36.93      
13 A 1044 938 11.60      
14 A 933 838 16.41      
15 A 472 424 26.83      
16 A 404 362 62.53      
17 A 314 282 142.57      
18 A 168 151 13.62      

Unscaled Zero Point Vibrational Energy (zpe) 15255.8 cm-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 13699.7 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 HF/CEP-31G*
ABC
1.33227 0.33142 0.28115

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.384 -0.049
C2 -0.026 0.526 0.041
C3 1.265 -0.254 -0.043
H4 -1.922 0.094 0.047
H5 -0.076 1.078 0.990
H6 -0.069 1.263 -0.768
H7 2.200 0.274 -0.180
H8 1.286 -1.276 0.312

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41602.37520.95002.06802.07453.37442.5791
C21.41601.51041.94521.09821.09492.25122.2452
C32.37521.51043.20742.15342.14621.08281.0817
H40.95001.94523.20742.29422.33734.13283.4985
H52.06801.09822.15342.29421.76712.68262.8023
H62.07451.09492.14622.33731.76712.54463.0735
H73.37442.25121.08284.13282.68262.54461.8651
H82.57912.24521.08173.49852.80233.07351.8651

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 108.475 O1 C2 H5 110.038
O1 C2 H6 110.774 C2 O1 H4 109.005
C2 C3 H7 119.570 C2 C3 H8 119.105
C3 C2 H5 110.277 C3 C2 H6 109.909
H5 C2 H6 107.370 H7 C3 H8 119.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.589      
2 C 0.020      
3 C -0.387      
4 H 0.415      
5 H 0.095      
6 H 0.099      
7 H 0.170      
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
  -0.202 1.991 0.553 2.076
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.760 -1.942 -0.197
y -1.942 -19.394 -0.596
z -0.197 -0.596 -20.245
Traceless
 xyz
x 4.060 -1.942 -0.197
y -1.942 -1.391 -0.596
z -0.197 -0.596 -2.668
Polar
3z2-r2-5.337
x2-y23.634
xy-1.942
xz-0.197
yz-0.596


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.008 -0.221 -0.098
y -0.221 3.343 -0.063
z -0.098 -0.063 2.540


<r2> (average value of r2) Å2
<r2> 43.932
(<r2>)1/2 6.628