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

using model chemistry: ROHF/6-31G**

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 ROHF/6-31G**
 hartrees
Energy at 0K-153.454171
Energy at 298.15K-153.458896
HF Energy-153.454171
Nuclear repulsion energy75.317099
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 ROHF/6-31G**
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' 4178 3570 36.48      
2 A' 3297 2818 12.73      
3 A' 3157 2698 79.44      
4 A' 1662 1420 2.17      
5 A' 1615 1380 7.58      
6 A' 1560 1333 9.34      
7 A' 1331 1137 107.78      
8 A' 1172 1001 120.57      
9 A' 1071 915 2.01      
10 A' 645 552 11.76      
11 A' 399 341 33.21      
12 A" 3403 2908 21.56      
13 A" 3188 2724 84.26      
14 A" 1408 1204 0.91      
15 A" 1276 1090 2.44      
16 A" 864 739 1.03      
17 A" 294 252 152.33      
18 A" 71 61 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 15295.3 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 13071.4 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 ROHF/6-31G**
ABC
1.28163 0.33185 0.29354

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.106 -0.340 0.000
C2 0.000 0.534 0.000
C3 1.259 -0.270 0.000
H4 -1.904 0.163 0.000
H5 -0.026 1.177 0.878
H6 -0.026 1.177 -0.878
H7 1.625 -0.689 -0.920
H8 1.625 -0.689 0.920

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41012.36590.94322.05932.05932.90282.9028
C21.41011.49411.93961.08871.08872.23242.2324
C32.36591.49413.19212.12562.12561.07531.0753
H40.94321.93963.19212.30762.30763.74483.7448
H52.05931.08872.12562.30761.75653.07302.4919
H62.05931.08872.12562.30761.75652.49193.0730
H72.90282.23241.07533.74483.07302.49191.8408
H82.90282.23241.07533.74482.49193.07301.8408

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 109.071 O1 C2 H5 110.333
O1 C2 H6 110.333 C2 O1 H4 109.406
C2 C3 H7 119.763 C2 C3 H8 119.763
C3 C2 H5 109.770 C3 C2 H6 109.770
H5 C2 H6 107.548 H7 C3 H8 117.734
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.636      
2 C 0.091      
3 C -0.241      
4 H 0.333      
5 H 0.097      
6 H 0.097      
7 H 0.130      
8 H 0.130      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.202 1.620 0.000 1.632
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.688 -2.877 0.000
y -2.877 -19.809 0.000
z 0.000 0.000 -18.785
Traceless
 xyz
x 2.609 -2.877 0.000
y -2.877 -2.072 0.000
z 0.000 0.000 -0.537
Polar
3z2-r2-1.074
x2-y23.121
xy-2.877
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 49.773
(<r2>)1/2 7.055

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-153.455143
Energy at 298.15K-153.459963
HF Energy-153.455143
Nuclear repulsion energy75.510133
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 ROHF/6-31G**
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 4193 3583 43.86      
2 A 3419 2922 13.30      
3 A 3306 2825 10.15      
4 A 3148 2690 87.70      
5 A 3097 2647 90.67      
6 A 1650 1410 3.91      
7 A 1609 1375 11.99      
8 A 1553 1327 3.39      
9 A 1381 1180 79.47      
10 A 1351 1154 37.75      
11 A 1222 1045 33.46      
12 A 1151 984 48.47      
13 A 1052 899 7.20      
14 A 945 808 15.92      
15 A 481 411 17.12      
16 A 420 359 34.86      
17 A 295 252 133.82      
18 A 172 147 15.65      

Unscaled Zero Point Vibrational Energy (zpe) 15221.6 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 13008.4 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 ROHF/6-31G**
ABC
1.35915 0.33778 0.28655

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.094 -0.380 -0.056
C2 -0.022 0.523 0.037
C3 1.249 -0.249 -0.021
H4 -1.897 0.086 0.094
H5 -0.091 1.089 0.969
H6 -0.064 1.248 -0.775
H7 2.177 0.256 -0.213
H8 1.260 -1.277 0.281

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40482.34710.94112.05302.05633.33602.5414
C21.40481.48801.92611.09301.08932.22912.2232
C32.34711.48803.16632.13692.12921.07341.0723
H40.94111.92613.16632.24312.33724.08933.4441
H52.05301.09302.13692.24311.75162.69002.8100
H62.05631.08932.12922.33721.75162.51503.0408
H73.33602.22911.07344.08932.69002.51501.8537
H82.54142.22321.07233.44412.81003.04081.8537

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 108.428 O1 C2 H5 109.926
O1 C2 H6 110.426 C2 O1 H4 108.773
C2 C3 H7 120.116 C2 C3 H8 119.651
C3 C2 H5 110.848 C3 C2 H6 110.457
H5 C2 H6 106.761 H7 C3 H8 119.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.638      
2 C 0.097      
3 C -0.253      
4 H 0.336      
5 H 0.096      
6 H 0.099      
7 H 0.119      
8 H 0.143      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.222 1.771 0.444 1.839
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.717 -1.907 -0.288
y -1.907 -19.276 -0.459
z -0.288 -0.459 -20.119
Traceless
 xyz
x 3.981 -1.907 -0.288
y -1.907 -1.358 -0.459
z -0.288 -0.459 -2.623
Polar
3z2-r2-5.245
x2-y23.559
xy-1.907
xz-0.288
yz-0.459


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


<r2> (average value of r2) Å2
<r2> 49.805
(<r2>)1/2 7.057