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

using model chemistry: HF/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 HF/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 HF/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 3792 43.00      
2 A' 3268 2969 12.71      
3 A' 3146 2858 78.10      
4 A' 1649 1498 0.78      
5 A' 1607 1460 9.03      
6 A' 1550 1409 4.25      
7 A' 1336 1213 101.08      
8 A' 1164 1058 118.77      
9 A' 1065 967 3.28      
10 A' 658 597 13.58      
11 A' 401 365 33.76      
12 A" 3373 3064 22.38      
13 A" 3175 2885 77.94      
14 A" 1408 1279 1.35      
15 A" 1270 1154 2.31      
16 A" 863 784 0.97      
17 A" 292 265 144.70      
18 A" 79 71 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 15237.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13843.5 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 HF/6-311G**
ABC
1.28154 0.33191 0.29366

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 HF/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 4.043 -0.405 0.000
y -0.405 3.345 0.000
z 0.000 0.000 3.435


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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-153.491334
Energy at 298.15K-153.496183
HF Energy-153.491334
Nuclear repulsion energy75.529155
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/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 3804 51.65      
2 A 3388 3078 13.90      
3 A 3276 2977 10.18      
4 A 3136 2849 81.61      
5 A 3084 2802 87.90      
6 A 1637 1487 3.85      
7 A 1599 1453 10.28      
8 A 1540 1399 0.86      
9 A 1384 1257 78.30      
10 A 1351 1227 33.63      
11 A 1215 1103 37.31      
12 A 1148 1043 45.12      
13 A 1044 949 7.62      
14 A 938 852 15.00      
15 A 485 440 20.72      
16 A 426 387 34.21      
17 A 296 269 126.54      
18 A 178 162 14.67      

Unscaled Zero Point Vibrational Energy (zpe) 15155.5 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13768.8 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/6-311G**
ABC
1.36156 0.33750 0.28662

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.099 -0.377 -0.050
C2 -0.023 0.518 0.040
C3 1.251 -0.252 -0.039
H4 -1.906 0.093 0.055
H5 -0.067 1.070 0.984
H6 -0.060 1.256 -0.762
H7 2.181 0.268 -0.186
H8 1.268 -1.269 0.306

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40262.35340.93972.05622.06173.34562.5544
C21.40261.49071.93071.09391.09032.22962.2205
C32.35341.49073.17732.12882.12451.07541.0744
H40.93971.93073.17732.28022.32964.09793.4628
H52.05621.09392.12882.28021.75562.65822.7769
H62.06171.09032.12452.32961.75562.51593.0460
H73.34562.22961.07544.09792.65822.51591.8543
H82.55442.22051.07443.46282.77693.04601.8543

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 108.817 O1 C2 H5 110.282
O1 C2 H6 110.968 C2 O1 H4 109.435
C2 C3 H7 119.779 C2 C3 H8 119.021
C3 C2 H5 109.953 C3 C2 H6 109.825
H5 C2 H6 106.984 H7 C3 H8 119.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/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 0.462 1.871
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.968 -1.848 -0.318
y -1.848 -19.396 -0.501
z -0.318 -0.501 -20.152
Traceless
 xyz
x 3.806 -1.848 -0.318
y -1.848 -1.336 -0.501
z -0.318 -0.501 -2.470
Polar
3z2-r2-4.940
x2-y23.428
xy-1.848
xz-0.318
yz-0.501


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.194 -0.136 -0.089
y -0.136 3.674 -0.108
z -0.089 -0.108 2.922


<r2> (average value of r2) Å2
<r2> 49.879
(<r2>)1/2 7.063