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

using model chemistry: ROHF/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 ROHF/6-311G**
 hartrees
Energy at 0K-153.490385
Energy at 298.15K-153.495140
HF Energy-153.490385
Nuclear repulsion energy75.334790
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 ROHF/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' 4173 3809 43.00      
2 A' 3268 2983 12.71      
3 A' 3146 2871 78.10      
4 A' 1649 1505 0.78      
5 A' 1607 1467 9.03      
6 A' 1550 1415 4.25      
7 A' 1336 1219 101.08      
8 A' 1164 1062 118.77      
9 A' 1065 972 3.28      
10 A' 658 600 13.58      
11 A' 401 366 33.76      
12 A" 3373 3078 22.38      
13 A" 3175 2898 77.94      
14 A" 1408 1285 1.35      
15 A" 1270 1159 2.31      
16 A" 863 787 0.97      
17 A" 292 266 144.70      
18 A" 79 72 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 15237.8 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 13906.0 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 ROHF/6-311G**
ABC
1.28154 0.33191 0.29366

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.106 -0.341 0.000
C2 0.000 0.535 0.000
C3 1.259 -0.269 0.000
H4 -1.899 0.164 0.000
H5 -0.027 1.174 0.880
H6 -0.027 1.174 -0.880
H7 1.623 -0.690 -0.921
H8 1.623 -0.690 0.921

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41082.36650.94042.05792.05792.90102.9010
C21.41081.49391.93511.08831.08832.23172.2317
C32.36651.49393.18822.12442.12441.07571.0757
H40.94041.93513.18822.30212.30213.73923.7392
H52.05791.08832.12442.30211.75983.07252.4899
H62.05791.08832.12442.30211.75982.48993.0725
H72.90102.23171.07573.73923.07252.48991.8416
H82.90102.23171.07573.73922.48993.07251.8416

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 109.087 O1 C2 H5 110.203
O1 C2 H6 110.203 C2 O1 H4 109.135
C2 C3 H7 119.687 C2 C3 H8 119.687
C3 C2 H5 109.713 C3 C2 H6 109.713
H5 C2 H6 107.908 H7 C3 H8 117.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.473      
2 C 0.102      
3 C -0.235      
4 H 0.244      
5 H 0.069      
6 H 0.069      
7 H 0.112      
8 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.250 1.608 0.000 1.627
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.038 -2.895 0.000
y -2.895 -19.929 0.000
z 0.000 0.000 -18.763
Traceless
 xyz
x 2.307 -2.895 0.000
y -2.895 -2.028 0.000
z 0.000 0.000 -0.279
Polar
3z2-r2-0.558
x2-y22.890
xy-2.895
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 49.842
(<r2>)1/2 7.060

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/6-311G**
 hartrees
Energy at 0K-153.491334
Energy at 298.15K-153.496183
HF Energy-153.491334
Nuclear repulsion energy75.528092
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 ROHF/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 4188 3822 51.66      
2 A 3388 3092 13.93      
3 A 3276 2990 10.19      
4 A 3136 2862 81.64      
5 A 3084 2814 87.88      
6 A 1637 1494 3.83      
7 A 1599 1459 10.29      
8 A 1540 1405 0.87      
9 A 1384 1263 77.79      
10 A 1350 1232 34.13      
11 A 1215 1108 37.28      
12 A 1148 1048 45.17      
13 A 1044 953 7.59      
14 A 938 856 15.02      
15 A 485 443 21.09      
16 A 427 389 33.76      
17 A 295 270 126.33      
18 A 178 163 14.92      

Unscaled Zero Point Vibrational Energy (zpe) 15155.7 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 13831.1 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 ROHF/6-311G**
ABC
1.36155 0.33748 0.28661

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.095 -0.380 -0.056
C2 -0.022 0.522 0.037
C3 1.249 -0.249 -0.022
H4 -1.893 0.090 0.096
H5 -0.089 1.084 0.972
H6 -0.063 1.247 -0.775
H7 2.178 0.256 -0.212
H8 1.259 -1.278 0.282

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40492.34780.93832.05232.05583.33752.5416
C21.40491.48731.92141.09291.08922.22932.2221
C32.34781.48733.16232.13392.12771.07401.0729
H40.93831.92143.16232.23842.33324.08573.4404
H52.05231.09292.13392.23841.75442.68762.8052
H62.05581.08922.12772.33321.75442.51443.0396
H73.33752.22931.07404.08572.68762.51441.8551
H82.54162.22211.07293.44042.80523.03961.8551

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 108.507 O1 C2 H5 109.868
O1 C2 H6 110.392 C2 O1 H4 108.529
C2 C3 H7 120.139 C2 C3 H8 119.564
C3 C2 H5 110.662 C3 C2 H6 110.390
H5 C2 H6 107.024 H7 C3 H8 119.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.473      
2 C 0.104      
3 C -0.253      
4 H 0.245      
5 H 0.072      
6 H 0.074      
7 H 0.105      
8 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.233 1.798 0.464 1.871
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.968 -1.848 -0.322
y -1.848 -19.397 -0.501
z -0.322 -0.501 -20.152
Traceless
 xyz
x 3.806 -1.848 -0.322
y -1.848 -1.337 -0.501
z -0.322 -0.501 -2.469
Polar
3z2-r2-4.938
x2-y23.429
xy-1.848
xz-0.322
yz-0.501


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


<r2> (average value of r2) Å2
<r2> 49.881
(<r2>)1/2 7.063