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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-154.357301
Energy at 298.15K 
HF Energy-154.357301
Nuclear repulsion energy74.474368
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' 3719 3571 3.32      
2 A' 3171 3045 10.05      
3 A' 2987 2868 69.11      
4 A' 1550 1489 1.51      
5 A' 1501 1442 3.88      
6 A' 1452 1394 9.38      
7 A' 1248 1198 59.91      
8 A' 1051 1009 65.64      
9 A' 991 952 53.91      
10 A' 611 587 16.85      
11 A' 376 361 30.03      
12 A" 3273 3143 15.51      
13 A" 3015 2895 70.98      
14 A" 1294 1242 0.18      
15 A" 1179 1133 1.19      
16 A" 816 783 0.25      
17 A" 260 250 127.22      
18 A" 140i 134i 1.38      

Unscaled Zero Point Vibrational Energy (zpe) 14176.8 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 13614.0 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/6-31G*
ABC
1.25836 0.32546 0.28801

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 -0.373 0.000
C2 0.000 0.536 0.000
C3 1.265 -0.250 0.000
H4 -1.923 0.169 0.000
H5 -0.037 1.187 0.888
H6 -0.037 1.187 -0.888
H7 1.672 -0.636 -0.929
H8 1.672 -0.636 0.929

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43992.38460.97112.09472.09472.95092.9509
C21.43991.48891.95761.10191.10192.24302.2430
C32.38461.48893.21482.13232.13231.08531.0853
H40.97111.95763.21482.32002.32003.79883.7988
H52.09471.10192.13232.32001.77693.08942.4986
H62.09471.10192.13232.32001.77692.49863.0894
H72.95092.24301.08533.79883.08942.49861.8581
H82.95092.24301.08533.79882.49863.08941.8581

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 109.009 O1 C2 H5 110.292
O1 C2 H6 110.292 C2 O1 H4 106.961
C2 C3 H7 120.419 C2 C3 H8 120.419
C3 C2 H5 109.884 C3 C2 H6 109.884
H5 C2 H6 107.468 H7 C3 H8 117.742
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 -0.610      
2 C -0.045      
3 C -0.289      
4 H 0.384      
5 H 0.125      
6 H 0.125      
7 H 0.155      
8 H 0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.146 1.507 0.000 1.514
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.436 -2.787 0.000
y -2.787 -19.845 0.000
z 0.000 0.000 -18.685
Traceless
 xyz
x 2.829 -2.787 0.000
y -2.787 -2.284 0.000
z 0.000 0.000 -0.545
Polar
3z2-r2-1.090
x2-y23.409
xy-2.787
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.285 -0.542 0.000
y -0.542 3.182 0.000
z 0.000 0.000 3.391


<r2> (average value of r2) Å2
<r2> 50.476
(<r2>)1/2 7.105

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/6-31G*
 hartrees
Energy at 0K-154.358832
Energy at 298.15K-154.363480
HF Energy-154.358832
Nuclear repulsion energy74.825082
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 3753 3604 10.01      
2 A 3290 3160 8.77      
3 A 3183 3056 5.97      
4 A 2955 2837 74.01      
5 A 2885 2770 78.38      
6 A 1527 1466 5.55      
7 A 1487 1428 7.44      
8 A 1443 1385 2.75      
9 A 1288 1237 68.80      
10 A 1228 1179 8.02      
11 A 1125 1081 34.28      
12 A 1078 1035 40.15      
13 A 974 936 10.45      
14 A 869 835 16.90      
15 A 457 438 24.68      
16 A 398 382 37.70      
17 A 284 272 101.34      
18 A 154 147 20.71      

Unscaled Zero Point Vibrational Energy (zpe) 14187.6 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 13624.4 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
1.33362 0.33327 0.28282

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 -1.109 -0.382 -0.059
C2 -0.011 0.522 0.035
C3 1.252 -0.254 -0.018
H4 -1.916 0.127 0.109
H5 -0.068 1.103 0.979
H6 -0.033 1.268 -0.781
H7 2.193 0.245 -0.221
H8 1.253 -1.296 0.280

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42552.36480.96842.08902.09823.36492.5553
C21.42551.48311.94731.11011.10542.23582.2278
C32.36481.48313.19322.13932.13261.08431.0838
H40.96841.94733.19322.26362.37554.12393.4778
H52.08901.11012.13932.26361.76822.69982.8263
H62.09821.10542.13262.37551.76822.51243.0580
H73.36492.23581.08434.12392.69982.51241.8733
H82.55532.22781.08383.47782.82633.05801.8733

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 108.774 O1 C2 H5 110.335
O1 C2 H6 111.371 C2 O1 H4 107.324
C2 C3 H7 120.321 C2 C3 H8 119.620
C3 C2 H5 110.347 C3 C2 H6 110.095
H5 C2 H6 105.904 H7 C3 H8 119.540
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 -0.613      
2 C -0.037      
3 C -0.305      
4 H 0.390      
5 H 0.129      
6 H 0.130      
7 H 0.143      
8 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.277 1.650 0.502 1.747
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.752 -1.847 -0.662
y -1.847 -19.093 -0.437
z -0.662 -0.437 -20.034
Traceless
 xyz
x 3.811 -1.847 -0.662
y -1.847 -1.200 -0.437
z -0.662 -0.437 -2.611
Polar
3z2-r2-5.223
x2-y23.341
xy-1.847
xz-0.662
yz-0.437


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.435 -0.214 -0.210
y -0.214 3.730 -0.141
z -0.210 -0.141 2.680


<r2> (average value of r2) Å2
<r2> 50.306
(<r2>)1/2 7.093