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

using model chemistry: B3LYP/CEP-121G

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 B3LYP/CEP-121G
 hartrees
Energy at 0K-30.173771
Energy at 298.15K 
HF Energy-30.173771
Nuclear repulsion energy43.014726
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 B3LYP/CEP-121G
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' 3610 3518 6.28      
2 A' 3097 3018 16.08      
3 A' 2969 2893 77.10      
4 A' 1527 1488 0.50      
5 A' 1472 1434 3.87      
6 A' 1415 1379 5.79      
7 A' 1206 1175 43.98      
8 A' 1029 1003 44.58      
9 A' 907 884 88.83      
10 A' 659 642 27.88      
11 A' 373 364 31.65      
12 A" 3224 3142 29.21      
13 A" 3024 2947 69.24      
14 A" 1273 1241 0.11      
15 A" 1152 1122 0.74      
16 A" 814 793 0.02      
17 A" 243 236 170.96      
18 A" 114i 111i 2.69      

Unscaled Zero Point Vibrational Energy (zpe) 13939.1 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 13583.7 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 B3LYP/CEP-121G
ABC
1.20552 0.31504 0.27760

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.127 -0.420 0.000
C2 0.000 0.560 0.000
C3 1.289 -0.214 0.000
H4 -1.981 0.067 0.000
H5 -0.070 1.196 0.897
H6 -0.070 1.196 -0.897
H7 1.703 -0.588 -0.935
H8 1.703 -0.588 0.935

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.49402.42480.98352.12972.12972.98572.9857
C21.49401.50362.04191.10151.10152.25692.2569
C32.42481.50363.28242.15392.15391.08901.0890
H40.98352.04193.28242.39452.39453.85753.8575
H52.12971.10152.15392.39451.79313.11162.5155
H62.12971.10152.15392.39451.79312.51553.1116
H72.98572.25691.08903.85753.11162.51551.8706
H82.98572.25691.08903.85752.51553.11161.8706

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 107.975 O1 C2 H5 109.344
O1 C2 H6 109.344 C2 O1 H4 109.274
C2 C3 H7 120.184 C2 C3 H8 120.184
C3 C2 H5 110.595 C3 C2 H6 110.595
H5 C2 H6 108.964 H7 C3 H8 118.378
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.475      
2 C -0.159      
3 C -0.221      
4 H 0.325      
5 H 0.126      
6 H 0.126      
7 H 0.139      
8 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.129 1.946 0.000 1.950
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.589 -3.196 0.000
y -3.196 -20.818 0.000
z 0.000 0.000 -19.009
Traceless
 xyz
x 3.324 -3.196 0.000
y -3.196 -3.019 0.000
z 0.000 0.000 -0.306
Polar
3z2-r2-0.611
x2-y24.229
xy-3.196
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.007 -0.383 0.000
y -0.383 3.632 0.000
z 0.000 0.000 3.614


<r2> (average value of r2) Å2
<r2> 45.165
(<r2>)1/2 6.721

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-30.174305
Energy at 298.15K-30.178929
HF Energy-30.174305
Nuclear repulsion energy43.193112
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 B3LYP/CEP-121G
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 3653 3560 4.75      
2 A 3240 3157 17.59      
3 A 3106 3027 11.95      
4 A 2966 2890 77.97      
5 A 2885 2812 82.12      
6 A 1512 1473 4.20      
7 A 1449 1412 6.80      
8 A 1407 1371 2.86      
9 A 1240 1209 40.67      
10 A 1191 1161 8.79      
11 A 1086 1058 2.41      
12 A 1054 1027 78.74      
13 A 943 919 17.24      
14 A 838 817 21.24      
15 A 490 478 58.81      
16 A 403 393 24.00      
17 A 269 262 154.81      
18 A 128 125 17.84      

Unscaled Zero Point Vibrational Energy (zpe) 13929.9 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 13574.7 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 B3LYP/CEP-121G
ABC
1.27255 0.32204 0.27318

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.141 -0.375 -0.057
C2 0.005 0.535 0.035
C3 1.275 -0.267 -0.015
H4 -1.989 0.088 0.097
H5 -0.041 1.120 0.981
H6 -0.004 1.278 -0.787
H7 2.225 0.218 -0.232
H8 1.257 -1.316 0.272

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46632.41840.97882.12632.13473.42242.5964
C21.46631.50252.04521.11321.10772.25852.2468
C32.41841.50253.28532.15602.14901.08881.0876
H40.97882.04523.28532.37522.47774.22963.5409
H52.12631.11322.15602.37521.77482.72482.8499
H62.13471.10772.14902.47771.77482.53043.0723
H73.42242.25851.08884.22962.72482.53041.8825
H82.59642.24681.08763.54092.84993.07231.8825

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 109.087 O1 C2 H5 110.281
O1 C2 H6 111.293 C2 O1 H4 111.991
C2 C3 H7 120.448 C2 C3 H8 119.473
C3 C2 H5 110.137 C3 C2 H6 109.917
H5 C2 H6 106.097 H7 C3 H8 119.758
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.480      
2 C -0.148      
3 C -0.245      
4 H 0.329      
5 H 0.135      
6 H 0.134      
7 H 0.128      
8 H 0.148      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.143 2.116 0.595 2.202
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.993 -2.207 -1.001
y -2.207 -19.772 -0.649
z -1.001 -0.649 -20.517
Traceless
 xyz
x 4.151 -2.207 -1.001
y -2.207 -1.517 -0.649
z -1.001 -0.649 -2.635
Polar
3z2-r2-5.269
x2-y23.779
xy-2.207
xz-1.001
yz-0.649


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.928 -0.209 -0.212
y -0.209 4.041 -0.098
z -0.212 -0.098 3.110


<r2> (average value of r2) Å2
<r2> 45.073
(<r2>)1/2 6.714