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

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-154.337951
Energy at 298.15K 
HF Energy-154.337951
Nuclear repulsion energy74.793164
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 B3PW91/6-311G*
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' 3791 3650 3.23      
2 A' 3150 3033 12.74      
3 A' 2983 2872 75.28      
4 A' 1531 1474 0.37      
5 A' 1489 1433 6.45      
6 A' 1443 1389 2.67      
7 A' 1247 1201 64.77      
8 A' 1062 1022 81.21      
9 A' 1001 963 43.61      
10 A' 622 599 20.92      
11 A' 376 362 36.19      
12 A" 3256 3135 17.23      
13 A" 3015 2902 67.84      
14 A" 1297 1249 0.28      
15 A" 1174 1130 1.12      
16 A" 814 784 0.22      
17 A" 265 255 146.11      
18 A" 148i 143i 1.39      

Unscaled Zero Point Vibrational Energy (zpe) 14183.6 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13654.6 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 B3PW91/6-311G*
ABC
1.26675 0.32850 0.29078

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.111 -0.369 0.000
C2 0.000 0.534 0.000
C3 1.259 -0.250 0.000
H4 -1.916 0.160 0.000
H5 -0.036 1.182 0.888
H6 -0.036 1.182 -0.888
H7 1.662 -0.640 -0.928
H8 1.662 -0.640 0.928

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43172.37280.96302.08622.08622.93672.9367
C21.43171.48291.95181.10031.10032.23622.2362
C32.37281.48293.20082.12512.12511.08421.0842
H40.96301.95183.20082.31692.31693.78163.7816
H52.08621.10032.12512.31691.77633.08222.4907
H62.08621.10032.12512.31691.77632.49073.0822
H72.93672.23621.08423.78163.08222.49071.8558
H82.93672.23621.08423.78162.49073.08221.8558

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 108.987 O1 C2 H5 110.276
O1 C2 H6 110.276 C2 O1 H4 107.565
C2 C3 H7 120.379 C2 C3 H8 120.379
C3 C2 H5 109.819 C3 C2 H6 109.819
H5 C2 H6 107.653 H7 C3 H8 117.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.568      
2 C -0.233      
3 C -0.420      
4 H 0.383      
5 H 0.195      
6 H 0.195      
7 H 0.224      
8 H 0.224      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.262 1.599 0.000 1.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.628 -2.966 0.000
y -2.966 -20.168 0.000
z 0.000 0.000 -18.733
Traceless
 xyz
x 2.822 -2.966 0.000
y -2.966 -2.487 0.000
z 0.000 0.000 -0.335
Polar
3z2-r2-0.670
x2-y23.539
xy-2.966
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.561 -0.474 0.000
y -0.474 3.497 0.000
z 0.000 0.000 3.519


<r2> (average value of r2) Å2
<r2> 50.255
(<r2>)1/2 7.089

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-154.339636
Energy at 298.15K-154.344311
HF Energy-154.339636
Nuclear repulsion energy75.130677
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 B3PW91/6-311G*
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 3826 3683 10.39      
2 A 3275 3153 9.52      
3 A 3162 3044 7.72      
4 A 2953 2843 74.63      
5 A 2887 2779 78.65      
6 A 1510 1454 6.44      
7 A 1476 1421 4.82      
8 A 1427 1374 0.50      
9 A 1287 1239 75.03      
10 A 1234 1188 10.03      
11 A 1131 1089 48.13      
12 A 1078 1038 29.84      
13 A 970 933 12.28      
14 A 869 837 15.09      
15 A 456 439 29.71      
16 A 402 387 46.90      
17 A 299 288 117.17      
18 A 148 142 21.39      

Unscaled Zero Point Vibrational Energy (zpe) 14193.7 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13664.3 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 B3PW91/6-311G*
ABC
1.34748 0.33583 0.28501

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.377 -0.057
C2 -0.011 0.517 0.037
C3 1.248 -0.252 -0.022
H4 -1.916 0.119 0.094
H5 -0.062 1.090 0.984
H6 -0.034 1.267 -0.773
H7 2.189 0.247 -0.222
H8 1.253 -1.290 0.287

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41712.35870.96112.08102.08983.35832.5534
C21.41711.47711.94611.10901.10402.23192.2195
C32.35871.47713.18782.12882.12541.08341.0830
H40.96111.94613.18782.27412.36854.11873.4732
H52.08101.10902.12882.27411.76632.68982.8074
H62.08981.10402.12542.36851.76632.50733.0529
H73.35832.23191.08344.11872.68982.50731.8702
H82.55342.21951.08303.47322.80743.05291.8702

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 109.158 O1 C2 H5 110.343
O1 C2 H6 111.374 C2 O1 H4 108.309
C2 C3 H7 120.535 C2 C3 H8 119.419
C3 C2 H5 109.995 C3 C2 H6 110.027
H5 C2 H6 105.908 H7 C3 H8 119.377
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.574      
2 C -0.212      
3 C -0.454      
4 H 0.389      
5 H 0.198      
6 H 0.201      
7 H 0.217      
8 H 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.361 1.788 0.489 1.888
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.773 -1.883 -0.655
y -1.883 -19.289 -0.502
z -0.655 -0.502 -20.328
Traceless
 xyz
x 4.036 -1.883 -0.655
y -1.883 -1.239 -0.502
z -0.655 -0.502 -2.797
Polar
3z2-r2-5.593
x2-y23.516
xy-1.883
xz-0.655
yz-0.502


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.613 -0.265 -0.155
y -0.265 3.940 -0.084
z -0.155 -0.084 3.002


<r2> (average value of r2) Å2
<r2> 50.120
(<r2>)1/2 7.080