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

using model chemistry: PBEPBE/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 PBEPBE/6-31G
 hartrees
Energy at 0K-154.119242
Energy at 298.15K 
HF Energy-154.119242
Nuclear repulsion energy73.373911
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 PBEPBE/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' 3461 3414 7.49      
2 A' 3113 3070 9.73      
3 A' 2925 2884 61.94      
4 A' 1513 1492 0.70      
5 A' 1461 1441 2.34      
6 A' 1394 1374 4.51      
7 A' 1212 1196 34.15      
8 A' 1038 1024 27.27      
9 A' 862 850 86.39      
10 A' 635 626 22.70      
11 A' 367 362 28.69      
12 A" 3225 3180 17.20      
13 A" 2965 2924 65.49      
14 A" 1252 1235 0.02      
15 A" 1131 1115 0.34      
16 A" 813 802 0.09      
17 A" 232 229 149.25      
18 A" 151i 149i 6.46      

Unscaled Zero Point Vibrational Energy (zpe) 13723.2 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 13533.8 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 PBEPBE/6-31G
ABC
1.21090 0.31796 0.28022

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.122 -0.430 0.000
C2 0.000 0.553 0.000
C3 1.279 -0.204 0.000
H4 -1.969 0.087 0.000
H5 -0.068 1.202 0.897
H6 -0.068 1.202 -0.897
H7 1.704 -0.574 -0.936
H8 1.704 -0.574 0.936

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.49132.41160.99252.13962.13962.98032.9803
C21.49131.48602.02381.10951.10952.24702.2470
C32.41161.48603.26152.14332.14331.09291.0929
H40.99252.02383.26152.38012.38013.84783.8478
H52.13961.10952.14332.38011.79483.10702.5085
H62.13961.10952.14332.38011.79482.50853.1070
H72.98032.24701.09293.84783.10702.50851.8728
H82.98032.24701.09293.84782.50853.10701.8728

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 108.196 O1 C2 H5 109.842
O1 C2 H6 109.842 C2 O1 H4 107.435
C2 C3 H7 120.462 C2 C3 H8 120.462
C3 C2 H5 110.499 C3 C2 H6 110.499
H5 C2 H6 107.962 H7 C3 H8 117.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.566      
2 C -0.140      
3 C -0.235      
4 H 0.343      
5 H 0.145      
6 H 0.145      
7 H 0.154      
8 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.080 1.780 0.000 1.782
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.112 -2.930 0.000
y -2.930 -20.332 0.000
z 0.000 0.000 -18.774
Traceless
 xyz
x 3.441 -2.930 0.000
y -2.930 -2.889 0.000
z 0.000 0.000 -0.552
Polar
3z2-r2-1.104
x2-y24.220
xy-2.930
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.677 -0.518 0.000
y -0.518 3.195 0.000
z 0.000 0.000 3.298


<r2> (average value of r2) Å2
<r2> 51.553
(<r2>)1/2 7.180

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-31G
 hartrees
Energy at 0K-154.120408
Energy at 298.15K-154.125022
HF Energy-154.120408
Nuclear repulsion energy73.800157
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 PBEPBE/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 3507 3458 2.72      
2 A 3243 3198 9.31      
3 A 3123 3080 5.51      
4 A 2903 2863 70.76      
5 A 2812 2774 71.28      
6 A 1484 1463 4.02      
7 A 1436 1416 5.41      
8 A 1395 1375 1.09      
9 A 1243 1226 39.82      
10 A 1172 1156 2.35      
11 A 1076 1061 2.19      
12 A 1052 1037 56.91      
13 A 929 916 23.41      
14 A 821 810 23.66      
15 A 487 480 52.90      
16 A 400 395 21.03      
17 A 279 276 136.35      
18 A 142 140 17.28      

Unscaled Zero Point Vibrational Energy (zpe) 13751.9 cm-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 13562.2 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 PBEPBE/6-31G
ABC
1.28105 0.32588 0.27668

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.132 -0.375 -0.058
C2 0.007 0.530 0.034
C3 1.260 -0.267 -0.014
H4 -1.972 0.114 0.104
H5 -0.033 1.124 0.984
H6 0.009 1.283 -0.788
H7 2.215 0.215 -0.233
H8 1.237 -1.319 0.274

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45832.39480.98512.13112.14153.40352.5716
C21.45831.48532.02381.12071.11522.24622.2338
C32.39481.48533.25612.14462.13701.09231.0916
H40.98512.02383.25612.35702.46754.20183.5181
H52.13111.12072.14462.35701.78012.71292.8434
H62.14151.11522.13702.46751.78012.51313.0674
H73.40352.24621.09234.20182.71292.51311.8894
H82.57162.23381.09163.51812.84343.06741.8894

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 108.888 O1 C2 H5 110.768
O1 C2 H6 111.945 C2 O1 H4 110.343
C2 C3 H7 120.483 C2 C3 H8 119.415
C3 C2 H5 109.971 C3 C2 H6 109.705
H5 C2 H6 105.524 H7 C3 H8 119.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.574      
2 C -0.125      
3 C -0.256      
4 H 0.350      
5 H 0.151      
6 H 0.151      
7 H 0.141      
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
  -0.180 1.909 0.639 2.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.712 -2.082 -1.087
y -2.082 -19.318 -0.570
z -1.087 -0.570 -20.125
Traceless
 xyz
x 4.010 -2.082 -1.087
y -2.082 -1.399 -0.570
z -1.087 -0.570 -2.610
Polar
3z2-r2-5.221
x2-y23.606
xy-2.082
xz-1.087
yz-0.570


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.766 -0.270 -0.329
y -0.270 3.772 -0.145
z -0.329 -0.145 2.617


<r2> (average value of r2) Å2
<r2> 51.277
(<r2>)1/2 7.161