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

using model chemistry: B3PW91/6-31G**

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 B3PW91/6-31G**
 hartrees
Energy at 0K-154.311136
Energy at 298.15K 
HF Energy-154.311136
Nuclear repulsion energy74.710387
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 B3PW91/6-31G**
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' 3837 3677 8.43      
2 A' 3174 3042 9.79      
3 A' 2986 2861 69.26      
4 A' 1530 1467 1.16      
5 A' 1488 1426 4.78      
6 A' 1437 1378 6.96      
7 A' 1238 1186 56.96      
8 A' 1064 1020 92.73      
9 A' 1012 970 32.25      
10 A' 612 586 17.46      
11 A' 379 363 30.03      
12 A" 3283 3147 12.63      
13 A" 3020 2895 66.73      
14 A" 1287 1233 0.13      
15 A" 1173 1125 1.11      
16 A" 811 777 0.11      
17 A" 255 244 129.31      
18 A" 145i 139i 1.28      

Unscaled Zero Point Vibrational Energy (zpe) 14219.8 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 13628.3 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 B3PW91/6-31G**
ABC
1.26745 0.32729 0.28988

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 -0.364 0.000
C2 0.000 0.532 0.000
C3 1.259 -0.257 0.000
H4 -1.914 0.177 0.000
H5 -0.027 1.185 0.887
H6 -0.027 1.185 -0.887
H7 1.667 -0.641 -0.929
H8 1.667 -0.641 0.929

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43082.37700.96472.09082.09082.94652.9465
C21.43081.48651.94661.10201.10202.24062.2406
C32.37701.48653.20292.12702.12701.08491.0849
H40.96471.94663.20292.31582.31583.78913.7891
H52.09081.10202.12702.31581.77453.08342.4920
H62.09081.10202.12702.31581.77452.49203.0834
H72.94652.24061.08493.78913.08342.49201.8582
H82.94652.24061.08493.78912.49203.08341.8582

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 109.117 O1 C2 H5 110.605
O1 C2 H6 110.605 C2 O1 H4 107.092
C2 C3 H7 120.431 C2 C3 H8 120.431
C3 C2 H5 109.623 C3 C2 H6 109.623
H5 C2 H6 107.244 H7 C3 H8 117.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.542      
2 C -0.020      
3 C -0.249      
4 H 0.315      
5 H 0.110      
6 H 0.110      
7 H 0.138      
8 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.171 1.499 0.000 1.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.306 -2.792 0.000
y -2.792 -19.700 0.000
z 0.000 0.000 -18.559
Traceless
 xyz
x 2.823 -2.792 0.000
y -2.792 -2.268 0.000
z 0.000 0.000 -0.556
Polar
3z2-r2-1.111
x2-y23.394
xy-2.792
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.271 -0.534 0.000
y -0.534 3.246 0.000
z 0.000 0.000 3.453


<r2> (average value of r2) Å2
<r2> 50.172
(<r2>)1/2 7.083

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-154.312855
Energy at 298.15K-154.317493
HF Energy-154.312855
Nuclear repulsion energy75.059168
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 B3PW91/6-31G**
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 3868 3707 17.36      
2 A 3302 3164 6.51      
3 A 3186 3053 5.65      
4 A 2956 2833 72.22      
5 A 2893 2773 74.40      
6 A 1507 1444 7.43      
7 A 1474 1413 5.75      
8 A 1425 1366 1.38      
9 A 1277 1224 69.09      
10 A 1225 1174 9.12      
11 A 1141 1094 48.66      
12 A 1074 1030 27.73      
13 A 971 931 10.92      
14 A 870 834 14.41      
15 A 455 436 27.06      
16 A 401 384 36.35      
17 A 275 264 99.36      
18 A 148 141 24.15      

Unscaled Zero Point Vibrational Energy (zpe) 14223.0 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 13631.3 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 B3PW91/6-31G**
ABC
1.34421 0.33530 0.28439

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.108 -0.379 -0.057
C2 -0.013 0.516 0.035
C3 1.250 -0.253 -0.021
H4 -1.913 0.125 0.102
H5 -0.060 1.097 0.980
H6 -0.031 1.268 -0.776
H7 2.190 0.251 -0.213
H8 1.255 -1.293 0.282

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41652.36150.96302.08612.09463.36132.5561
C21.41651.48041.94101.11061.10602.23352.2236
C32.36151.48043.18832.13142.12691.08401.0838
H40.96301.94103.18832.27012.37094.11773.4757
H52.08611.11062.13142.27011.76502.68402.8161
H62.09461.10602.12692.37091.76502.50683.0550
H73.36132.23351.08404.11772.68402.50681.8726
H82.55612.22361.08383.47572.81613.05501.8726

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 109.188 O1 C2 H5 110.696
O1 C2 H6 111.685 C2 O1 H4 107.788
C2 C3 H7 120.354 C2 C3 H8 119.459
C3 C2 H5 109.879 C3 C2 H6 109.793
H5 C2 H6 105.549 H7 C3 H8 119.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.545      
2 C -0.008      
3 C -0.267      
4 H 0.319      
5 H 0.114      
6 H 0.115      
7 H 0.126      
8 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.307 1.639 0.473 1.733
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.596 -1.824 -0.617
y -1.824 -18.917 -0.416
z -0.617 -0.416 -19.970
Traceless
 xyz
x 3.847 -1.824 -0.617
y -1.824 -1.134 -0.416
z -0.617 -0.416 -2.713
Polar
3z2-r2-5.426
x2-y23.321
xy-1.824
xz-0.617
yz-0.416


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.449 -0.206 -0.187
y -0.206 3.794 -0.130
z -0.187 -0.130 2.738


<r2> (average value of r2) Å2
<r2> 50.003
(<r2>)1/2 7.071