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

using model chemistry: LSDA/6-31+G**

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 LSDA/6-31+G**
 hartrees
Energy at 0K-153.558426
Energy at 298.15K 
HF Energy-153.558426
Nuclear repulsion energy74.819079
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 LSDA/6-31+G**
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' 3712 3656 9.35      
2 A' 3097 3051 5.17      
3 A' 2911 2867 60.34      
4 A' 1452 1431 0.00      
5 A' 1417 1396 8.71      
6 A' 1355 1335 2.35      
7 A' 1174 1157 26.69      
8 A' 1045 1030 96.88      
9 A' 995 980 64.92      
10 A' 640 631 30.44      
11 A' 368 363 34.78      
12 A" 3208 3160 4.27      
13 A" 2951 2907 40.60      
14 A" 1223 1205 0.02      
15 A" 1124 1107 0.66      
16 A" 785 773 0.00      
17 A" 223 220 139.66      
18 A" 240i 236i 6.18      

Unscaled Zero Point Vibrational Energy (zpe) 13720.2 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 13514.4 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 LSDA/6-31+G**
ABC
1.26324 0.33102 0.29331

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.104 -0.375 0.000
C2 0.000 0.532 0.000
C3 1.248 -0.246 0.000
H4 -1.929 0.146 0.000
H5 -0.038 1.185 0.898
H6 -0.038 1.185 -0.898
H7 1.673 -0.617 -0.938
H8 1.673 -0.617 0.938

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42842.35510.97652.09182.09182.94032.9403
C21.42841.47041.96751.11101.11102.23542.2354
C32.35511.47043.20132.12282.12281.09441.0944
H40.97651.96753.20132.33742.33743.79943.7994
H52.09181.11102.12282.33741.79593.08902.4845
H62.09181.11102.12282.33741.79592.48453.0890
H72.94032.23541.09443.79943.08902.48451.8759
H82.94032.23541.09443.79942.48453.08901.8759

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 108.658 O1 C2 H5 110.302
O1 C2 H6 110.302 C2 O1 H4 108.326
C2 C3 H7 120.571 C2 C3 H8 120.571
C3 C2 H5 109.857 C3 C2 H6 109.857
H5 C2 H6 107.858 H7 C3 H8 117.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.486      
2 C -0.328      
3 C -0.238      
4 H 0.354      
5 H 0.165      
6 H 0.165      
7 H 0.184      
8 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.168 1.655 0.000 1.663
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.141 -3.247 0.000
y -3.247 -21.036 0.000
z 0.000 0.000 -19.376
Traceless
 xyz
x 3.065 -3.247 0.000
y -3.247 -2.778 0.000
z 0.000 0.000 -0.287
Polar
3z2-r2-0.575
x2-y23.895
xy-3.247
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.616 -0.312 0.000
y -0.312 4.404 0.000
z 0.000 0.000 4.147


<r2> (average value of r2) Å2
<r2> 50.537
(<r2>)1/2 7.109

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-153.561852
Energy at 298.15K-153.566449
HF Energy-153.561852
Nuclear repulsion energy75.288883
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 LSDA/6-31+G**
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 3758 3701 30.88      
2 A 3228 3180 0.93      
3 A 3111 3065 1.47      
4 A 2858 2815 51.93      
5 A 2785 2743 52.34      
6 A 1418 1397 20.69      
7 A 1390 1369 0.02      
8 A 1337 1317 0.68      
9 A 1209 1191 58.12      
10 A 1161 1144 2.78      
11 A 1130 1113 94.46      
12 A 1049 1034 12.60      
13 A 923 909 20.22      
14 A 831 818 9.49      
15 A 474 467 73.37      
16 A 406 400 26.91      
17 A 276 272 86.21      
18 A 137 135 46.96      

Unscaled Zero Point Vibrational Energy (zpe) 13740.0 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 13533.9 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 LSDA/6-31+G**
ABC
1.35790 0.33897 0.28770

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.101 -0.373 -0.060
C2 -0.004 0.516 0.034
C3 1.237 -0.254 -0.013
H4 -1.921 0.121 0.117
H5 -0.059 1.094 0.989
H6 -0.019 1.268 -0.787
H7 2.188 0.242 -0.225
H8 1.221 -1.311 0.265

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41522.34140.97382.08342.09603.35002.5251
C21.41521.46091.95871.11851.11342.22412.2119
C32.34141.46093.18242.12142.11951.09331.0937
H40.97381.95873.18242.27442.39774.12463.4559
H52.08341.11852.12142.27441.78562.69262.8192
H62.09601.11342.11952.39771.78562.49783.0492
H73.35002.22411.09334.12462.69262.49781.8944
H82.52512.21191.09373.45592.81923.04921.8944

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 108.983 O1 C2 H5 110.080
O1 C2 H6 111.416 C2 O1 H4 108.738
C2 C3 H7 120.415 C2 C3 H8 119.261
C3 C2 H5 109.950 C3 C2 H6 110.112
H5 C2 H6 106.274 H7 C3 H8 120.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.501      
2 C -0.300      
3 C -0.267      
4 H 0.357      
5 H 0.173      
6 H 0.175      
7 H 0.170      
8 H 0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.420 1.909 0.583 2.040
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.517 -1.910 -1.020
y -1.910 -19.819 -0.465
z -1.020 -0.465 -21.248
Traceless
 xyz
x 4.016 -1.910 -1.020
y -1.910 -0.937 -0.465
z -1.020 -0.465 -3.080
Polar
3z2-r2-6.160
x2-y23.302
xy-1.910
xz-1.020
yz-0.465


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.454 -0.382 -0.123
y -0.382 4.612 0.057
z -0.123 0.057 4.112


<r2> (average value of r2) Å2
<r2> 50.325
(<r2>)1/2 7.094