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

using model chemistry: HF/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 HF/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 HF/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 3771 36.48      
2 A' 3297 2976 12.73      
3 A' 3157 2849 79.44      
4 A' 1662 1500 2.17      
5 A' 1615 1458 7.58      
6 A' 1560 1408 9.34      
7 A' 1331 1201 107.78      
8 A' 1172 1058 120.57      
9 A' 1071 967 2.01      
10 A' 645 583 11.76      
11 A' 399 360 33.21      
12 A" 3403 3072 21.56      
13 A" 3188 2877 84.26      
14 A" 1408 1271 0.91      
15 A" 1276 1152 2.44      
16 A" 864 780 1.03      
17 A" 294 266 152.33      
18 A" 71 64 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 15295.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13805.5 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 HF/6-31G**
ABC
1.28163 0.33185 0.29354

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 HF/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 3.751 -0.477 0.000
y -0.477 3.058 0.000
z 0.000 0.000 3.331


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

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-153.455143
Energy at 298.15K-153.459953
HF Energy-153.455143
Nuclear repulsion energy75.514389
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 HF/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 3784 43.93      
2 A 3419 3086 13.08      
3 A 3306 2984 10.13      
4 A 3147 2841 87.93      
5 A 3097 2795 90.64      
6 A 1650 1489 3.96      
7 A 1608 1452 12.02      
8 A 1553 1402 3.34      
9 A 1380 1246 82.11      
10 A 1351 1219 35.24      
11 A 1222 1103 33.94      
12 A 1149 1037 47.31      
13 A 1052 950 7.40      
14 A 946 854 16.01      
15 A 479 432 16.03      
16 A 417 377 36.63      
17 A 295 266 132.84      
18 A 168 152 16.35      

Unscaled Zero Point Vibrational Energy (zpe) 15217.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 13734.8 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 HF/6-31G**
ABC
1.35893 0.33797 0.28654

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.097 -0.377 -0.046
C2 -0.023 0.519 0.038
C3 1.251 -0.252 -0.039
H4 -1.910 0.091 0.045
H5 -0.067 1.081 0.976
H6 -0.061 1.253 -0.768
H7 2.183 0.268 -0.170
H8 1.264 -1.275 0.289

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40242.35190.94242.05752.06263.34532.5482
C21.40241.49111.93551.09421.09092.22932.2218
C32.35191.49113.18082.13222.12571.07501.0739
H40.94241.93553.18082.28942.33074.10223.4638
H52.05751.09422.13222.28941.75262.65322.7918
H62.06261.09092.12572.33071.75262.52213.0434
H73.34532.22931.07504.10222.65322.52211.8534
H82.54822.22181.07393.46382.79183.04341.8534

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 108.710 O1 C2 H5 110.395
O1 C2 H6 111.025 C2 O1 H4 109.708
C2 C3 H7 119.753 C2 C3 H8 119.142
C3 C2 H5 110.180 C3 C2 H6 109.866
H5 C2 H6 106.658 H7 C3 H8 119.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/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
  -0.225 1.770 0.428 1.835
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.717 -1.909 -0.260
y -1.909 -19.265 -0.446
z -0.260 -0.446 -20.128
Traceless
 xyz
x 3.980 -1.909 -0.260
y -1.909 -1.343 -0.446
z -0.260 -0.446 -2.637
Polar
3z2-r2-5.274
x2-y23.549
xy-1.909
xz-0.260
yz-0.446


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.004 -0.091 -0.108
y -0.091 3.509 -0.153
z -0.108 -0.153 2.608


<r2> (average value of r2) Å2
<r2> 49.797
(<r2>)1/2 7.057