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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-154.169657
Energy at 298.15K 
HF Energy-154.169657
Nuclear repulsion energy74.193310
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 PBEPBE/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' 3678 3627 1.44      
2 A' 3102 3060 9.75      
3 A' 2900 2860 69.75      
4 A' 1483 1463 1.23      
5 A' 1443 1423 3.66      
6 A' 1392 1373 7.18      
7 A' 1204 1188 46.79      
8 A' 1029 1015 47.76      
9 A' 962 949 71.12      
10 A' 601 593 17.02      
11 A' 367 362 26.41      
12 A" 3209 3165 12.59      
13 A" 2931 2891 66.58      
14 A" 1238 1221 0.02      
15 A" 1136 1120 0.73      
16 A" 789 778 0.06      
17 A" 231 228 114.54      
18 A" 180i 178i 4.19      

Unscaled Zero Point Vibrational Energy (zpe) 13757.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 13568.6 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 PBEPBE/6-31G**
ABC
1.24647 0.32372 0.28646

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.121 -0.377 0.000
C2 0.000 0.536 0.000
C3 1.265 -0.250 0.000
H4 -1.922 0.180 0.000
H5 -0.030 1.195 0.894
H6 -0.030 1.195 -0.894
H7 1.681 -0.633 -0.935
H8 1.681 -0.633 0.935

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44612.38990.97612.11222.11222.96492.9649
C21.44611.48931.95491.11111.11112.25052.2505
C32.38991.48933.21642.13652.13651.09261.0926
H40.97611.95493.21642.32562.32563.81013.8101
H52.11221.11112.13652.32561.78843.10062.5037
H62.11221.11112.13652.32561.78842.50373.1006
H72.96492.25051.09263.81013.10062.50371.8705
H82.96492.25051.09263.81012.50373.10061.8705

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 108.994 O1 C2 H5 110.693
O1 C2 H6 110.693 C2 O1 H4 105.989
C2 C3 H7 120.523 C2 C3 H8 120.523
C3 C2 H5 109.630 C3 C2 H6 109.630
H5 C2 H6 107.180 H7 C3 H8 117.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.502      
2 C -0.027      
3 C -0.226      
4 H 0.298      
5 H 0.101      
6 H 0.101      
7 H 0.127      
8 H 0.127      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.161 1.419 0.000 1.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.435 -2.705 0.000
y -2.705 -19.826 0.000
z 0.000 0.000 -18.698
Traceless
 xyz
x 2.827 -2.705 0.000
y -2.705 -2.259 0.000
z 0.000 0.000 -0.568
Polar
3z2-r2-1.136
x2-y23.391
xy-2.705
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.575 -0.574 0.000
y -0.574 3.362 0.000
z 0.000 0.000 3.536


<r2> (average value of r2) Å2
<r2> 50.724
(<r2>)1/2 7.122

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31G**
 hartrees
Energy at 0K-154.171681
Energy at 298.15K-154.176297
HF Energy-154.171681
Nuclear repulsion energy74.586359
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 PBEPBE/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 3715 3664 7.35      
2 A 3228 3184 6.79      
3 A 3115 3072 5.02      
4 A 2863 2824 72.65      
5 A 2790 2752 72.89      
6 A 1454 1434 8.37      
7 A 1425 1406 3.83      
8 A 1377 1359 1.32      
9 A 1244 1227 60.55      
10 A 1175 1159 4.31      
11 A 1096 1081 49.08      
12 A 1051 1037 26.78      
13 A 939 926 15.80      
14 A 832 820 13.76      
15 A 454 448 32.46      
16 A 393 387 27.52      
17 A 276 272 84.53      
18 A 164 161 25.39      

Unscaled Zero Point Vibrational Energy (zpe) 13794.9 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 13605.9 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 PBEPBE/6-31G**
ABC
1.32526 0.33131 0.28163

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 -0.382 -0.060
C2 -0.009 0.521 0.034
C3 1.252 -0.256 -0.017
H4 -1.917 0.139 0.118
H5 -0.057 1.108 0.986
H6 -0.020 1.277 -0.784
H7 2.200 0.244 -0.223
H8 1.249 -1.306 0.281

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42992.37040.97262.10462.11543.37712.5608
C21.42991.48271.94691.11911.11442.24172.2324
C32.37041.48273.19622.14042.13521.09151.0913
H40.97261.94693.19622.26922.38914.13233.4838
H52.10461.11912.14042.26921.77842.70282.8341
H62.11541.11442.13522.38911.77842.51233.0692
H73.37712.24171.09154.13232.70282.51231.8871
H82.56082.23241.09133.48382.83413.06921.8871

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 108.930 O1 C2 H5 110.721
O1 C2 H6 111.895 C2 O1 H4 106.714
C2 C3 H7 120.352 C2 C3 H8 119.508
C3 C2 H5 109.917 C3 C2 H6 109.791
H5 C2 H6 105.546 H7 C3 H8 119.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.503      
2 C -0.016      
3 C -0.242      
4 H 0.303      
5 H 0.107      
6 H 0.107      
7 H 0.114      
8 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.324 1.560 0.574 1.693
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.849 -1.725 -0.862
y -1.725 -19.046 -0.431
z -0.862 -0.431 -20.022
Traceless
 xyz
x 3.685 -1.725 -0.862
y -1.725 -1.111 -0.431
z -0.862 -0.431 -2.575
Polar
3z2-r2-5.149
x2-y23.197
xy-1.725
xz-0.862
yz-0.431


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.773 -0.279 -0.258
y -0.279 3.937 -0.143
z -0.258 -0.143 2.833


<r2> (average value of r2) Å2
<r2> 50.526
(<r2>)1/2 7.108