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

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-153.435847
Energy at 298.15K 
HF Energy-153.435847
Nuclear repulsion energy72.901490
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 BLYP/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' 3228 3211 20.34      
2 A' 3084 3067 9.76      
3 A' 2893 2877 60.54      
4 A' 1546 1537 1.92      
5 A' 1474 1466 0.51      
6 A' 1409 1401 4.63      
7 A' 1221 1214 40.46      
8 A' 978 972 11.15      
9 A' 846 841 65.65      
10 A' 605 602 25.06      
11 A' 340 338 26.03      
12 A" 3188 3170 16.83      
13 A" 2913 2897 74.12      
14 A" 1268 1261 0.20      
15 A" 1123 1117 0.08      
16 A" 823 818 0.00      
17 A" 193 192 110.80      
18 A" 158i 157i 11.14      

Unscaled Zero Point Vibrational Energy (zpe) 13485.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13411.8 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 BLYP/3-21G
ABC
1.17974 0.31620 0.27711

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.128 -0.436 0.000
C2 0.000 0.563 0.000
C3 1.285 -0.209 0.000
H4 -1.971 0.129 0.000
H5 -0.046 1.215 0.896
H6 -0.046 1.215 -0.896
H7 1.690 -0.596 -0.936
H8 1.690 -0.596 0.936

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.50682.42351.01522.16802.16802.97392.9739
C21.50681.49842.01841.10941.10942.25262.2526
C32.42351.49843.27342.14482.14481.09091.0909
H41.01522.01843.27342.38512.38513.84803.8480
H52.16801.10942.14482.38511.79263.10622.5087
H62.16801.10942.14482.38511.79262.50873.1062
H72.97392.25261.09093.84803.10622.50871.8715
H82.97392.25261.09093.84802.50873.10621.8715

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 107.497 O1 C2 H5 111.014
O1 C2 H6 111.014 C2 O1 H4 104.634
C2 C3 H7 120.091 C2 C3 H8 120.091
C3 C2 H5 109.762 C3 C2 H6 109.762
H5 C2 H6 107.795 H7 C3 H8 118.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.484      
2 C -0.211      
3 C -0.301      
4 H 0.304      
5 H 0.166      
6 H 0.166      
7 H 0.180      
8 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.145 1.520 0.000 1.526
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.385 -2.728 0.000
y -2.728 -19.999 0.000
z 0.000 0.000 -18.705
Traceless
 xyz
x 2.967 -2.728 0.000
y -2.728 -2.454 0.000
z 0.000 0.000 -0.514
Polar
3z2-r2-1.027
x2-y23.614
xy-2.728
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.485 -0.560 0.000
y -0.560 2.996 0.000
z 0.000 0.000 3.136


<r2> (average value of r2) Å2
<r2> 51.876
(<r2>)1/2 7.202

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-153.437345
Energy at 298.15K-153.441903
HF Energy-153.437345
Nuclear repulsion energy73.384416
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 BLYP/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 3286 3268 8.07      
2 A 3210 3192 8.99      
3 A 3096 3079 5.56      
4 A 2848 2832 73.42      
5 A 2763 2747 77.37      
6 A 1516 1508 4.36      
7 A 1438 1431 3.11      
8 A 1411 1404 1.56      
9 A 1254 1247 47.13      
10 A 1166 1160 4.21      
11 A 1060 1054 0.74      
12 A 999 993 44.78      
13 A 925 919 7.86      
14 A 817 813 23.06      
15 A 436 433 45.41      
16 A 381 379 30.19      
17 A 280 279 95.02      
18 A 147 146 19.66      

Unscaled Zero Point Vibrational Energy (zpe) 13515.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 13441.6 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 BLYP/3-21G
ABC
1.25147 0.32520 0.27394

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.135 -0.389 -0.067
C2 0.010 0.547 0.038
C3 1.259 -0.273 -0.015
H4 -1.961 0.160 0.125
H5 -0.029 1.124 0.997
H6 0.020 1.308 -0.775
H7 2.215 0.182 -0.276
H8 1.217 -1.304 0.332

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.48262.39731.01052.15502.17203.40432.5552
C21.48261.49492.01101.12051.11402.25642.2296
C32.39731.49493.25242.15332.14771.08981.0894
H41.01052.01103.25242.32872.46114.19533.5057
H52.15501.12052.15332.32871.78312.74662.8093
H62.17201.11402.14772.46111.78312.51683.0800
H73.40432.25641.08984.19532.74662.51681.8905
H82.55522.22961.08943.50572.80933.08001.8905

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 107.250 O1 C2 H5 110.993
O1 C2 H6 112.773 C2 O1 H4 105.980
C2 C3 H7 120.812 C2 C3 H8 118.408
C3 C2 H5 110.012 C3 C2 H6 109.959
H5 C2 H6 105.872 H7 C3 H8 120.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.500      
2 C -0.190      
3 C -0.318      
4 H 0.312      
5 H 0.170      
6 H 0.169      
7 H 0.167      
8 H 0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.261 1.697 0.539 1.799
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.848 -1.863 -0.786
y -1.863 -19.048 -0.468
z -0.786 -0.468 -20.103
Traceless
 xyz
x 3.727 -1.863 -0.786
y -1.863 -1.073 -0.468
z -0.786 -0.468 -2.654
Polar
3z2-r2-5.309
x2-y23.200
xy-1.863
xz-0.786
yz-0.468


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.606 -0.279 -0.303
y -0.279 3.617 -0.144
z -0.303 -0.144 2.384


<r2> (average value of r2) Å2
<r2> 51.532
(<r2>)1/2 7.179