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

using model chemistry: M06-2X/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 M06-2X/6-311G**
 hartrees
Energy at 0K-154.332681
Energy at 298.15K 
HF Energy-154.332681
Nuclear repulsion energy74.928757
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 M06-2X/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' 3892 3892 22.99      
2 A' 3188 3188 5.97      
3 A' 3031 3031 53.05      
4 A' 1531 1531 0.33      
5 A' 1494 1494 7.60      
6 A' 1443 1443 2.36      
7 A' 1243 1243 60.41      
8 A' 1081 1081 109.47      
9 A' 1028 1028 9.98      
10 A' 613 613 15.50      
11 A' 371 371 35.87      
12 A" 3297 3297 7.82      
13 A" 3069 3069 47.14      
14 A" 1308 1308 0.49      
15 A" 1183 1183 1.32      
16 A" 818 818 0.23      
17 A" 231 231 131.94      
18 A" 197i 197i 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 14311.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14311.5 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 M06-2X/6-311G**
ABC
1.25332 0.33181 0.29263

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.104 -0.366 0.000
C2 0.000 0.541 0.000
C3 1.257 -0.253 0.000
H4 -1.911 0.155 0.000
H5 -0.034 1.184 0.889
H6 -0.034 1.184 -0.889
H7 1.635 -0.661 -0.927
H8 1.635 -0.661 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42922.36350.96052.08272.08272.90672.9067
C21.42921.48651.94941.09691.09692.23132.2313
C32.36351.48653.19352.12542.12541.08151.0815
H40.96051.94943.19352.31752.31753.75473.7547
H52.08271.09692.12542.31751.77703.07962.4877
H62.08271.09692.12542.31751.77702.48773.0796
H72.90672.23131.08153.75473.07962.48771.8544
H82.90672.23131.08153.75472.48773.07961.8544

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 108.293 O1 C2 H5 110.376
O1 C2 H6 110.376 C2 O1 H4 107.697
C2 C3 H7 119.831 C2 C3 H8 119.831
C3 C2 H5 109.799 C3 C2 H6 109.799
H5 C2 H6 108.196 H7 C3 H8 118.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.422      
2 C -0.078      
3 C -0.293      
4 H 0.250      
5 H 0.120      
6 H 0.120      
7 H 0.152      
8 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.230 1.540 0.000 1.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.970 -2.852 0.000
y -2.852 -20.118 0.000
z 0.000 0.000 -18.823
Traceless
 xyz
x 2.500 -2.852 0.000
y -2.852 -2.221 0.000
z 0.000 0.000 -0.280
Polar
3z2-r2-0.559
x2-y23.147
xy-2.852
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.524 -0.429 0.000
y -0.429 3.540 0.000
z 0.000 0.000 3.555


<r2> (average value of r2) Å2
<r2> 50.080
(<r2>)1/2 7.077

Conformer 2 (C1)

Jump to S1C1
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-154.333910
Energy at 298.15K-154.338776
HF Energy-154.333910
Nuclear repulsion energy75.191675
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 M06-2X/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 3929 3929 35.43      
2 A 3296 3296 3.50      
3 A 3180 3180 4.06      
4 A 3009 3009 50.71      
5 A 2944 2944 54.21      
6 A 1509 1509 5.83      
7 A 1477 1477 6.34      
8 A 1426 1426 0.29      
9 A 1287 1287 74.21      
10 A 1239 1239 12.06      
11 A 1151 1151 47.60      
12 A 1086 1086 25.93      
13 A 977 977 9.80      
14 A 870 870 10.56      
15 A 464 464 27.23      
16 A 419 419 39.28      
17 A 322 322 104.17      
18 A 230 230 19.26      

Unscaled Zero Point Vibrational Energy (zpe) 14407.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14407.2 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 M06-2X/6-311G**
ABC
1.33864 0.33727 0.28596

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.100 -0.380 -0.059
C2 -0.012 0.525 0.036
C3 1.244 -0.254 -0.021
H4 -1.904 0.115 0.106
H5 -0.067 1.094 0.980
H6 -0.037 1.262 -0.780
H7 2.184 0.240 -0.217
H8 1.235 -1.290 0.287

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41822.34750.95862.07822.08523.34602.5298
C21.41821.47881.93711.10421.09992.22902.2158
C32.34751.47883.17192.13012.12481.08031.0802
H40.95861.93713.17192.25752.36404.10293.4439
H52.07821.10422.13012.25751.76872.68892.8029
H62.08521.09992.12482.36401.76872.50883.0442
H73.34602.22901.08034.10292.68892.50881.8691
H82.52982.21581.08023.44392.80293.04421.8691

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 108.237 O1 C2 H5 110.332
O1 C2 H6 111.181 C2 O1 H4 107.600
C2 C3 H7 120.353 C2 C3 H8 119.156
C3 C2 H5 110.266 C3 C2 H6 110.106
H5 C2 H6 106.726 H7 C3 H8 119.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.424      
2 C -0.069      
3 C -0.312      
4 H 0.253      
5 H 0.125      
6 H 0.126      
7 H 0.142      
8 H 0.159      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.273 1.749 0.505 1.841
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.052 -1.786 -0.580
y -1.786 -19.381 -0.522
z -0.580 -0.522 -20.320
Traceless
 xyz
x 3.798 -1.786 -0.580
y -1.786 -1.195 -0.522
z -0.580 -0.522 -2.604
Polar
3z2-r2-5.207
x2-y23.329
xy-1.786
xz-0.580
yz-0.522


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.593 -0.229 -0.134
y -0.229 3.902 -0.098
z -0.134 -0.098 3.074


<r2> (average value of r2) Å2
<r2> 50.077
(<r2>)1/2 7.077