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

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-154.368697
Energy at 298.15K 
HF Energy-154.368697
Nuclear repulsion energy74.816934
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/cc-pVTZ
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' 3833 3686 15.44      
2 A' 3150 3029 9.40      
3 A' 2984 2869 61.43      
4 A' 1515 1457 0.26      
5 A' 1471 1414 5.26      
6 A' 1425 1371 5.79      
7 A' 1229 1182 45.72      
8 A' 1052 1011 77.07      
9 A' 993 955 49.99      
10 A' 617 593 16.54      
11 A' 382 367 28.03      
12 A" 3256 3131 9.89      
13 A" 3017 2901 48.25      
14 A" 1281 1232 0.32      
15 A" 1165 1120 0.69      
16 A" 807 776 0.08      
17 A" 220 212 112.36      
18 A" 161i 155i 2.08      

Unscaled Zero Point Vibrational Energy (zpe) 14117.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13575.4 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 B3PW91/cc-pVTZ
ABC
1.27735 0.32732 0.29033

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.114 -0.370 0.000
C2 0.000 0.531 0.000
C3 1.258 -0.251 0.000
H4 -1.917 0.158 0.000
H5 -0.037 1.177 0.886
H6 -0.037 1.177 -0.886
H7 1.679 -0.616 -0.927
H8 1.679 -0.616 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43322.37490.96102.08352.08352.95292.9529
C21.43321.48121.95261.09741.09742.23452.2345
C32.37491.48123.20082.12162.12161.08171.0817
H40.96101.95263.20082.31472.31473.79283.7928
H52.08351.09742.12162.31471.77293.07342.4814
H62.08351.09742.12162.31471.77292.48143.0734
H72.95292.23451.08173.79283.07342.48141.8549
H82.95292.23451.08173.79282.48143.07341.8549

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 109.141 O1 C2 H5 110.132
O1 C2 H6 110.132 C2 O1 H4 107.647
C2 C3 H7 120.551 C2 C3 H8 120.551
C3 C2 H5 109.831 C3 C2 H6 109.831
H5 C2 H6 107.760 H7 C3 H8 118.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.336      
2 C 0.065      
3 C -0.243      
4 H 0.193      
5 H 0.048      
6 H 0.048      
7 H 0.112      
8 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.171 1.467 0.000 1.477
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.835 -2.715 0.000
y -2.715 -20.092 0.000
z 0.000 0.000 -18.786
Traceless
 xyz
x 2.604 -2.715 0.000
y -2.715 -2.281 0.000
z 0.000 0.000 -0.322
Polar
3z2-r2-0.645
x2-y23.257
xy-2.715
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.035 -0.395 0.000
y -0.395 3.942 0.000
z 0.000 0.000 3.912


<r2> (average value of r2) Å2
<r2> 50.347
(<r2>)1/2 7.096

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-154.370631
Energy at 298.15K-154.375213
HF Energy-154.370631
Nuclear repulsion energy75.211402
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/cc-pVTZ
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 3865 3716 28.79      
2 A 3276 3150 4.43      
3 A 3163 3042 5.12      
4 A 2941 2828 57.56      
5 A 2891 2780 60.58      
6 A 1487 1430 8.08      
7 A 1458 1402 4.79      
8 A 1415 1360 0.57      
9 A 1268 1219 60.21      
10 A 1219 1172 5.64      
11 A 1128 1085 58.39      
12 A 1062 1021 20.33      
13 A 958 921 9.72      
14 A 872 838 17.16      
15 A 452 435 31.17      
16 A 411 395 30.37      
17 A 270 260 86.90      
18 A 107 103 23.10      

Unscaled Zero Point Vibrational Energy (zpe) 14121.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 13578.7 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 B3PW91/cc-pVTZ
ABC
1.35722 0.33626 0.28477

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.108 -0.376 -0.044
C2 -0.009 0.515 0.027
C3 1.249 -0.253 -0.015
H4 -1.914 0.129 0.082
H5 -0.056 1.113 0.956
H6 -0.032 1.244 -0.800
H7 2.192 0.255 -0.163
H8 1.239 -1.309 0.211

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41682.36050.95932.07982.08653.36182.5388
C21.41681.47441.94501.10611.10232.22442.2183
C32.36051.47443.18762.12392.12061.08081.0805
H40.95931.94503.18762.27772.35914.11543.4681
H52.07981.10612.12392.27771.76122.65372.8464
H62.08651.10232.12062.35911.76122.51603.0258
H73.36182.22441.08084.11542.65372.51601.8689
H82.53882.21831.08053.46812.84643.02581.8689

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 109.445 O1 C2 H5 110.442
O1 C2 H6 111.226 C2 O1 H4 108.337
C2 C3 H7 120.254 C2 C3 H8 119.714
C3 C2 H5 109.962 C3 C2 H6 109.929
H5 C2 H6 105.785 H7 C3 H8 119.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.330      
2 C 0.082      
3 C -0.271      
4 H 0.192      
5 H 0.047      
6 H 0.049      
7 H 0.110      
8 H 0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.323 1.625 0.343 1.692
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.153 -1.742 -0.504
y -1.742 -19.160 -0.329
z -0.504 -0.329 -20.331
Traceless
 xyz
x 3.593 -1.742 -0.504
y -1.742 -0.918 -0.329
z -0.504 -0.329 -2.674
Polar
3z2-r2-5.349
x2-y23.007
xy-1.742
xz-0.504
yz-0.329


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.047 -0.250 -0.104
y -0.250 4.355 -0.039
z -0.104 -0.039 3.488


<r2> (average value of r2) Å2
<r2> 50.119
(<r2>)1/2 7.079