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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-154.368586
Energy at 298.15K 
HF Energy-154.368586
Nuclear repulsion energy74.513810
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 B3LYP/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' 3792 3643 4.69      
2 A' 3162 3038 9.83      
3 A' 2978 2862 68.30      
4 A' 1535 1475 1.37      
5 A' 1491 1433 3.76      
6 A' 1441 1384 9.23      
7 A' 1237 1188 57.82      
8 A' 1047 1006 68.37      
9 A' 990 952 53.55      
10 A' 612 588 15.73      
11 A' 377 362 28.20      
12 A" 3269 3141 14.18      
13 A" 3009 2891 68.18      
14 A" 1286 1236 0.17      
15 A" 1175 1129 1.11      
16 A" 812 780 0.22      
17 A" 251 241 123.59      
18 A" 146i 140i 1.55      

Unscaled Zero Point Vibrational Energy (zpe) 14158.5 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 13603.5 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 B3LYP/6-31G**
ABC
1.26048 0.32553 0.28814

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.117 -0.372 0.000
C2 0.000 0.535 0.000
C3 1.264 -0.251 0.000
H4 -1.921 0.167 0.000
H5 -0.034 1.186 0.888
H6 -0.034 1.186 -0.888
H7 1.672 -0.635 -0.929
H8 1.672 -0.635 0.929

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43922.38430.96732.09532.09532.95212.9521
C21.43921.48861.95551.10151.10152.24232.2423
C32.38431.48863.21182.13062.13061.08471.0847
H40.96731.95553.21182.32082.32083.79673.7967
H52.09531.10152.13062.32081.77543.08672.4959
H62.09531.10152.13062.32081.77542.49593.0867
H72.95212.24231.08473.79673.08672.49591.8578
H82.95212.24231.08473.79672.49593.08671.8578

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 109.041 O1 C2 H5 110.410
O1 C2 H6 110.410 C2 O1 H4 107.062
C2 C3 H7 120.427 C2 C3 H8 120.427
C3 C2 H5 109.788 C3 C2 H6 109.788
H5 C2 H6 107.389 H7 C3 H8 117.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.533      
2 C 0.039      
3 C -0.208      
4 H 0.300      
5 H 0.086      
6 H 0.086      
7 H 0.115      
8 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.145 1.487 0.000 1.494
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.439 -2.721 0.000
y -2.721 -19.801 0.000
z 0.000 0.000 -18.677
Traceless
 xyz
x 2.801 -2.721 0.000
y -2.721 -2.243 0.000
z 0.000 0.000 -0.558
Polar
3z2-r2-1.115
x2-y23.362
xy-2.721
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.339 -0.537 0.000
y -0.537 3.234 0.000
z 0.000 0.000 3.442


<r2> (average value of r2) Å2
<r2> 50.445
(<r2>)1/2 7.102

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-31G**
 hartrees
Energy at 0K-154.370276
Energy at 298.15K-154.374921
HF Energy-154.370276
Nuclear repulsion energy74.874916
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 B3LYP/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 3824 3674 12.27      
2 A 3287 3158 7.73      
3 A 3174 3050 5.74      
4 A 2945 2830 72.19      
5 A 2878 2766 75.64      
6 A 1510 1451 6.88      
7 A 1476 1418 6.16      
8 A 1431 1375 2.57      
9 A 1276 1226 66.61      
10 A 1221 1173 9.06      
11 A 1124 1080 39.19      
12 A 1071 1029 36.33      
13 A 968 930 10.89      
14 A 866 832 16.98      
15 A 457 439 25.72      
16 A 401 386 32.60      
17 A 276 265 95.62      
18 A 152 146 23.64      

Unscaled Zero Point Vibrational Energy (zpe) 14168.5 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 13613.1 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 B3LYP/6-31G**
ABC
1.33718 0.33349 0.28292

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.110 -0.381 -0.058
C2 -0.010 0.522 0.034
C3 1.251 -0.255 -0.018
H4 -1.914 0.126 0.110
H5 -0.064 1.102 0.978
H6 -0.029 1.268 -0.780
H7 2.192 0.244 -0.220
H8 1.250 -1.296 0.279

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42542.36490.96512.09032.09943.36452.5543
C21.42541.48211.94611.10971.10502.23442.2259
C32.36491.48213.19072.13602.13021.08371.0833
H40.96511.94613.19072.26562.37744.12123.4736
H52.09031.10972.13602.26561.76682.69462.8231
H62.09941.10502.13022.37741.76682.50903.0552
H73.36452.23441.08374.12122.69462.50901.8728
H82.55432.22591.08333.47362.82313.05521.8728

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 108.841 O1 C2 H5 110.466
O1 C2 H6 111.504 C2 O1 H4 107.428
C2 C3 H7 120.314 C2 C3 H8 119.564
C3 C2 H5 110.179 C3 C2 H6 109.995
H5 C2 H6 105.834 H7 C3 H8 119.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.535      
2 C 0.048      
3 C -0.222      
4 H 0.305      
5 H 0.090      
6 H 0.091      
7 H 0.102      
8 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.286 1.624 0.483 1.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.794 -1.806 -0.633
y -1.806 -19.052 -0.408
z -0.633 -0.408 -20.000
Traceless
 xyz
x 3.732 -1.806 -0.633
y -1.806 -1.155 -0.408
z -0.633 -0.408 -2.577
Polar
3z2-r2-5.154
x2-y23.258
xy-1.806
xz-0.633
yz-0.408


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.496 -0.212 -0.200
y -0.212 3.787 -0.134
z -0.200 -0.134 2.729


<r2> (average value of r2) Å2
<r2> 50.266
(<r2>)1/2 7.090