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

using model chemistry: LSDA/3-21G

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 LSDA/3-21G
 hartrees
Energy at 0K-152.686137
Energy at 298.15K 
HF Energy-152.686137
Nuclear repulsion energy74.078018
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 LSDA/3-21G
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' 3338 3283 7.49      
2 A' 3095 3044 4.57      
3 A' 2880 2833 57.00      
4 A' 1523 1498 2.31      
5 A' 1451 1427 4.09      
6 A' 1412 1389 1.38      
7 A' 1222 1202 35.88      
8 A' 1029 1012 17.79      
9 A' 941 926 87.57      
10 A' 634 623 34.17      
11 A' 336 331 31.91      
12 A" 3206 3153 6.78      
13 A" 2903 2855 63.50      
14 A" 1257 1236 0.43      
15 A" 1138 1120 0.23      
16 A" 823 810 0.10      
17 A" 192 189 136.55      
18 A" 246i 242i 15.53      

Unscaled Zero Point Vibrational Energy (zpe) 13567.1 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 13344.6 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 LSDA/3-21G
ABC
1.21133 0.32918 0.28889

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.106 -0.406 0.000
C2 0.000 0.548 0.000
C3 1.255 -0.227 0.000
H4 -1.949 0.147 0.000
H5 -0.021 1.211 0.895
H6 -0.021 1.211 -0.895
H7 1.654 -0.624 -0.938
H8 1.654 -0.624 0.938

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46022.36801.00792.14302.14302.92332.9233
C21.46021.47501.98941.11441.11442.23342.2334
C32.36801.47503.22572.12102.12101.09351.0935
H41.00791.98943.22572.37662.37663.80203.8020
H52.14301.11442.12102.37661.79023.08762.4852
H62.14301.11442.12102.37661.79022.48523.0876
H72.92332.23341.09353.80203.08762.48521.8752
H82.92332.23341.09353.80202.48523.08761.8752

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 107.559 O1 C2 H5 111.983
O1 C2 H6 111.983 C2 O1 H4 105.966
C2 C3 H7 120.074 C2 C3 H8 120.074
C3 C2 H5 109.201 C3 C2 H6 109.201
H5 C2 H6 106.875 H7 C3 H8 118.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.506      
2 C -0.292      
3 C -0.363      
4 H 0.336      
5 H 0.197      
6 H 0.197      
7 H 0.216      
8 H 0.216      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.296 1.517 0.000 1.545
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.091 -2.894 0.000
y -2.894 -20.015 0.000
z 0.000 0.000 -18.621
Traceless
 xyz
x 3.227 -2.894 0.000
y -2.894 -2.659 0.000
z 0.000 0.000 -0.568
Polar
3z2-r2-1.136
x2-y23.924
xy-2.894
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.347 -0.588 0.000
y -0.588 3.027 0.000
z 0.000 0.000 3.184


<r2> (average value of r2) Å2
<r2> 50.424
(<r2>)1/2 7.101

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/3-21G
 hartrees
Energy at 0K-152.689738
Energy at 298.15K-152.694365
HF Energy-152.689738
Nuclear repulsion energy74.608830
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 LSDA/3-21G
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 3410 3354 0.72      
2 A 3235 3182 1.58      
3 A 3113 3062 1.10      
4 A 2809 2763 63.03      
5 A 2732 2688 68.00      
6 A 1486 1461 9.29      
7 A 1417 1394 2.85      
8 A 1393 1370 3.39      
9 A 1241 1221 50.65      
10 A 1162 1143 0.65      
11 A 1087 1069 57.72      
12 A 1051 1034 19.97      
13 A 941 926 15.01      
14 A 846 832 17.79      
15 A 441 433 83.92      
16 A 397 391 31.68      
17 A 308 303 78.46      
18 A 143 140 43.61      

Unscaled Zero Point Vibrational Energy (zpe) 13606.6 cm-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 13383.5 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 LSDA/3-21G
ABC
1.30384 0.33810 0.28416

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.113 -0.374 -0.059
C2 0.005 0.527 0.031
C3 1.234 -0.269 -0.013
H4 -1.944 0.147 0.119
H5 -0.006 1.121 0.985
H6 0.038 1.288 -0.788
H7 2.197 0.205 -0.219
H8 1.185 -1.321 0.272

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43902.35000.99652.13342.14923.36382.5072
C21.43901.46521.98751.12371.11812.22932.2063
C32.35001.46523.20772.11372.11021.09241.0917
H40.99651.98753.20772.33532.46054.15463.4591
H52.13341.12372.11372.33531.78112.67222.8096
H62.14921.11812.11022.46051.78112.48073.0406
H73.36382.22931.09244.15462.67222.48071.8962
H82.50722.20631.09173.45912.80963.04061.8962

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 108.027 O1 C2 H5 112.120
O1 C2 H6 113.797 C2 O1 H4 108.007
C2 C3 H7 120.598 C2 C3 H8 118.555
C3 C2 H5 108.744 C3 C2 H6 108.805
H5 C2 H6 105.212 H7 C3 H8 120.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.523      
2 C -0.265      
3 C -0.392      
4 H 0.346      
5 H 0.204      
6 H 0.204      
7 H 0.200      
8 H 0.227      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.517 1.778 0.492 1.916
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.418 -1.837 -0.683
y -1.837 -18.887 -0.388
z -0.683 -0.388 -20.328
Traceless
 xyz
x 4.189 -1.837 -0.683
y -1.837 -1.014 -0.388
z -0.683 -0.388 -3.175
Polar
3z2-r2-6.350
x2-y23.469
xy-1.837
xz-0.683
yz-0.388


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.599 -0.342 -0.239
y -0.342 3.720 -0.093
z -0.239 -0.093 2.379


<r2> (average value of r2) Å2
<r2> 50.124
(<r2>)1/2 7.080