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

using model chemistry: B3LYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-154.382626
Energy at 298.15K 
HF Energy-154.382626
Nuclear repulsion energy74.388570
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/6-31+G**
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' 3802 3666 12.46      
2 A' 3160 3047 8.42      
3 A' 2998 2891 64.10      
4 A' 1523 1468 0.22      
5 A' 1480 1427 4.36      
6 A' 1418 1368 7.72      
7 A' 1216 1172 48.46      
8 A' 1042 1004 68.74      
9 A' 963 929 74.50      
10 A' 630 607 23.66      
11 A' 385 371 34.49      
12 A" 3268 3151 10.79      
13 A" 3035 2926 49.95      
14 A" 1282 1236 0.17      
15 A" 1167 1125 0.78      
16 A" 812 783 0.10      
17 A" 243 235 139.45      
18 A" 135i 130i 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 14144.1 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 13637.8 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 B3LYP/6-31+G**
ABC
1.25695 0.32431 0.28718

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.116 -0.382 0.000
C2 0.000 0.539 0.000
C3 1.266 -0.242 0.000
H4 -1.935 0.132 0.000
H5 -0.050 1.181 0.891
H6 -0.050 1.181 -0.891
H7 1.685 -0.611 -0.930
H8 1.685 -0.611 0.930

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44742.38630.96752.09172.09172.96022.9602
C21.44741.48771.97781.09951.09952.24232.2423
C32.38631.48773.22332.13362.13361.08511.0851
H40.96751.97783.22332.33432.33433.81113.8111
H52.09171.09952.13362.33431.78223.08902.4951
H62.09171.09952.13362.33431.78222.49513.0890
H72.96022.24231.08513.81113.08902.49511.8607
H82.96022.24231.08513.81112.49513.08901.8607

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 108.781 O1 C2 H5 109.670
O1 C2 H6 109.670 C2 O1 H4 108.330
C2 C3 H7 120.478 C2 C3 H8 120.478
C3 C2 H5 110.212 C3 C2 H6 110.212
H5 C2 H6 108.288 H7 C3 H8 118.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.513      
2 C -0.191      
3 C -0.189      
4 H 0.338      
5 H 0.127      
6 H 0.127      
7 H 0.151      
8 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.086 1.716 0.000 1.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.232 -3.185 0.000
y -3.185 -20.841 0.000
z 0.000 0.000 -19.309
Traceless
 xyz
x 2.843 -3.185 0.000
y -3.185 -2.571 0.000
z 0.000 0.000 -0.272
Polar
3z2-r2-0.544
x2-y23.609
xy-3.185
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.203 -0.240 0.000
y -0.240 4.144 0.000
z 0.000 0.000 3.945


<r2> (average value of r2) Å2
<r2> 51.098
(<r2>)1/2 7.148

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-154.383965
Energy at 298.15K-154.388552
HF Energy-154.383965
Nuclear repulsion energy74.759954
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/6-31+G**
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 3836 3699 26.05      
2 A 3284 3167 5.23      
3 A 3171 3058 5.16      
4 A 2966 2860 59.17      
5 A 2902 2798 63.47      
6 A 1494 1441 6.93      
7 A 1463 1411 6.88      
8 A 1415 1365 2.57      
9 A 1259 1214 52.38      
10 A 1215 1172 13.83      
11 A 1108 1069 50.89      
12 A 1064 1026 35.56      
13 A 956 922 13.19      
14 A 863 832 18.87      
15 A 468 451 46.01      
16 A 409 394 34.94      
17 A 262 253 110.94      
18 A 121 117 25.39      

Unscaled Zero Point Vibrational Energy (zpe) 14128.9 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 13623.0 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 B3LYP/6-31+G**
ABC
1.33508 0.33220 0.28183

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 -0.377 -0.058
C2 -0.006 0.522 0.035
C3 1.255 -0.255 -0.015
H4 -1.931 0.111 0.105
H5 -0.067 1.099 0.979
H6 -0.032 1.262 -0.784
H7 2.195 0.242 -0.227
H8 1.253 -1.301 0.270

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43012.37270.96552.08632.09463.37112.5621
C21.43011.48251.96921.10831.10362.23492.2285
C32.37271.48253.20912.13752.13261.08431.0841
H40.96551.96923.20912.28392.39224.14163.4870
H52.08631.10832.13752.28391.77092.70312.8293
H62.09461.10362.13262.39221.77092.51213.0546
H73.37112.23491.08434.14162.70312.51211.8746
H82.56212.22851.08413.48702.82933.05461.8746

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 109.087 O1 C2 H5 109.902
O1 C2 H6 110.864 C2 O1 H4 109.033
C2 C3 H7 120.285 C2 C3 H8 119.709
C3 C2 H5 110.347 C3 C2 H6 110.241
H5 C2 H6 106.379 H7 C3 H8 119.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.529      
2 C -0.164      
3 C -0.215      
4 H 0.341      
5 H 0.132      
6 H 0.133      
7 H 0.139      
8 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.215 1.906 0.492 1.980
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.515 -2.038 -0.783
y -2.038 -19.814 -0.486
z -0.783 -0.486 -20.972
Traceless
 xyz
x 3.878 -2.038 -0.783
y -2.038 -1.071 -0.486
z -0.783 -0.486 -2.807
Polar
3z2-r2-5.614
x2-y23.299
xy-2.038
xz-0.783
yz-0.486


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.974 -0.210 -0.090
y -0.210 4.306 0.026
z -0.090 0.026 3.834


<r2> (average value of r2) Å2
<r2> 50.909
(<r2>)1/2 7.135