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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-154.347601
Energy at 298.15K 
HF Energy-154.347601
Nuclear repulsion energy73.879676
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 BLYP/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' 3642 3628 1.44      
2 A' 3064 3053 12.51      
3 A' 2885 2874 70.33      
4 A' 1477 1472 0.23      
5 A' 1436 1431 2.74      
6 A' 1390 1384 4.25      
7 A' 1206 1201 47.40      
8 A' 1001 998 26.38      
9 A' 890 886 88.83      
10 A' 621 618 17.12      
11 A' 366 364 26.27      
12 A" 3165 3153 17.16      
13 A" 2912 2900 63.98      
14 A" 1241 1236 0.09      
15 A" 1130 1126 0.47      
16 A" 795 792 0.14      
17 A" 204 203 105.23      
18 A" 181i 180i 6.86      

Unscaled Zero Point Vibrational Energy (zpe) 13621.8 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 13568.7 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 BLYP/6-311G**
ABC
1.23501 0.32050 0.28331

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.125 -0.398 0.000
C2 0.000 0.543 0.000
C3 1.274 -0.232 0.000
H4 -1.933 0.147 0.000
H5 -0.048 1.191 0.896
H6 -0.048 1.191 -0.896
H7 1.691 -0.609 -0.933
H8 1.691 -0.609 0.933

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46632.40420.97462.11762.11762.97322.9732
C21.46631.49141.97331.10631.10632.24882.2488
C32.40421.49143.22922.13872.13871.08941.0894
H40.97461.97333.22922.33352.33353.81733.8173
H52.11761.10632.13872.33351.79163.09962.5027
H62.11761.10632.13872.33351.79162.50273.0996
H72.97322.24881.08943.81733.09962.50271.8665
H82.97322.24881.08943.81732.50273.09961.8665

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 108.754 O1 C2 H5 110.012
O1 C2 H6 110.012 C2 O1 H4 106.125
C2 C3 H7 120.440 C2 C3 H8 120.440
C3 C2 H5 109.954 C3 C2 H6 109.954
H5 C2 H6 108.149 H7 C3 H8 117.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.383      
2 C -0.031      
3 C -0.221      
4 H 0.222      
5 H 0.091      
6 H 0.091      
7 H 0.116      
8 H 0.116      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.129 1.492 0.000 1.497
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.089 -2.672 0.000
y -2.672 -20.351 0.000
z 0.000 0.000 -19.062
Traceless
 xyz
x 2.617 -2.672 0.000
y -2.672 -2.276 0.000
z 0.000 0.000 -0.341
Polar
3z2-r2-0.683
x2-y23.262
xy-2.672
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.136 -0.501 0.000
y -0.501 3.724 0.000
z 0.000 0.000 3.759


<r2> (average value of r2) Å2
<r2> 51.380
(<r2>)1/2 7.168

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-154.349278
Energy at 298.15K-154.353910
HF Energy-154.349278
Nuclear repulsion energy74.274929
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 BLYP/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 3680 3666 8.46      
2 A 3183 3171 10.87      
3 A 3075 3063 7.32      
4 A 2851 2840 72.35      
5 A 2766 2755 72.65      
6 A 1445 1439 5.32      
7 A 1416 1411 3.37      
8 A 1378 1373 0.64      
9 A 1247 1242 51.81      
10 A 1169 1164 7.54      
11 A 1064 1060 2.51      
12 A 1033 1029 68.01      
13 A 918 914 20.07      
14 A 816 813 18.68      
15 A 479 477 39.10      
16 A 403 402 17.64      
17 A 262 261 84.68      
18 A 166 165 23.04      

Unscaled Zero Point Vibrational Energy (zpe) 13675.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 13622.5 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 BLYP/6-311G**
ABC
1.31465 0.32703 0.27897

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.127 -0.378 -0.082
C2 -0.003 0.523 0.042
C3 1.260 -0.257 -0.016
H4 -1.921 0.118 0.181
H5 -0.064 1.077 1.010
H6 -0.013 1.296 -0.754
H7 2.194 0.218 -0.309
H8 1.274 -1.275 0.369

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44632.39060.97232.10692.12083.38172.6020
C21.44631.48541.96541.11681.11022.24532.2293
C32.39061.48543.20862.14212.13951.08841.0884
H40.97231.96543.20862.24802.42994.14513.4899
H52.10691.11682.14212.24801.77882.75282.7813
H62.12081.11022.13952.42991.77882.49603.0869
H73.38172.24531.08844.14512.75282.49601.8807
H82.60202.22931.08843.48992.78133.08691.8807

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 109.254 O1 C2 H5 109.909
O1 C2 H6 111.426 C2 O1 H4 107.069
C2 C3 H7 120.693 C2 C3 H8 119.223
C3 C2 H5 110.003 C3 C2 H6 110.193
H5 C2 H6 106.016 H7 C3 H8 119.532
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.379      
2 C -0.020      
3 C -0.245      
4 H 0.226      
5 H 0.096      
6 H 0.097      
7 H 0.107      
8 H 0.119      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.257 1.640 0.627 1.774
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.562 -1.680 -1.072
y -1.680 -19.576 -0.500
z -1.072 -0.500 -20.320
Traceless
 xyz
x 3.386 -1.680 -1.072
y -1.680 -1.135 -0.500
z -1.072 -0.500 -2.251
Polar
3z2-r2-4.503
x2-y23.014
xy-1.680
xz-1.072
yz-0.500


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.204 -0.342 -0.256
y -0.342 4.207 -0.111
z -0.256 -0.111 3.264


<r2> (average value of r2) Å2
<r2> 51.197
(<r2>)1/2 7.155