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

using model chemistry: HF/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-153.508578
Energy at 298.15K-153.513274
HF Energy-153.508578
Nuclear repulsion energy75.397962
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/cc-pVTZ
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' 4162 3788 46.00      
2 A' 3268 2974 12.06      
3 A' 3139 2857 74.95      
4 A' 1650 1501 0.72      
5 A' 1601 1457 8.47      
6 A' 1550 1411 6.47      
7 A' 1327 1208 90.01      
8 A' 1158 1054 126.56      
9 A' 1061 965 2.37      
10 A' 639 582 12.26      
11 A' 399 363 33.29      
12 A" 3370 3067 19.07      
13 A" 3166 2881 67.00      
14 A" 1403 1277 1.17      
15 A" 1270 1155 1.69      
16 A" 860 783 0.68      
17 A" 279 254 133.19      
18 A" 61 56 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 15181.0 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 13816.2 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 HF/cc-pVTZ
ABC
1.29047 0.33162 0.29376

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.340 0.000
C2 0.000 0.532 0.000
C3 1.258 -0.270 0.000
H4 -1.903 0.159 0.000
H5 -0.027 1.172 0.878
H6 -0.027 1.172 -0.878
H7 1.633 -0.677 -0.919
H8 1.633 -0.677 0.919

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40962.36560.94012.05502.05502.90922.9092
C21.40961.49181.93971.08631.08632.23042.2304
C32.36561.49183.19012.12142.12141.07321.0732
H40.94011.93973.19012.30572.30573.74813.7481
H52.05501.08632.12142.30571.75523.06672.4855
H62.05501.08632.12142.30571.75522.48553.0667
H72.90922.23041.07323.74813.06672.48551.8386
H82.90922.23041.07323.74812.48553.06671.8386

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 109.209 O1 C2 H5 110.173
O1 C2 H6 110.173 C2 O1 H4 109.665
C2 C3 H7 119.918 C2 C3 H8 119.918
C3 C2 H5 109.745 C3 C2 H6 109.745
H5 C2 H6 107.780 H7 C3 H8 117.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.396      
2 C 0.114      
3 C -0.296      
4 H 0.212      
5 H 0.051      
6 H 0.051      
7 H 0.132      
8 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.241 1.528 0.000 1.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.081 -2.831 0.000
y -2.831 -19.984 0.000
z 0.000 0.000 -18.805
Traceless
 xyz
x 2.313 -2.831 0.000
y -2.831 -2.041 0.000
z 0.000 0.000 -0.272
Polar
3z2-r2-0.545
x2-y22.903
xy-2.831
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.398 -0.339 0.000
y -0.339 3.676 0.000
z 0.000 0.000 3.692


<r2> (average value of r2) Å2
<r2> 49.865
(<r2>)1/2 7.062

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-153.509624
Energy at 298.15K-153.514417
HF Energy-153.509624
Nuclear repulsion energy75.603561
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/cc-pVTZ
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 4176 3801 54.98      
2 A 3386 3082 11.40      
3 A 3276 2982 9.43      
4 A 3125 2844 73.03      
5 A 3077 2800 81.35      
6 A 1635 1488 2.82      
7 A 1596 1453 11.72      
8 A 1543 1404 1.41      
9 A 1376 1252 68.54      
10 A 1347 1226 33.95      
11 A 1213 1104 40.79      
12 A 1141 1038 45.77      
13 A 1045 951 5.96      
14 A 940 855 15.10      
15 A 479 436 15.82      
16 A 416 379 39.07      
17 A 282 257 112.98      
18 A 161 147 16.54      

Unscaled Zero Point Vibrational Energy (zpe) 15106.1 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 13748.1 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/cc-pVTZ
ABC
1.36933 0.33775 0.28671

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.099 -0.375 -0.045
C2 -0.022 0.517 0.037
C3 1.251 -0.251 -0.036
H4 -1.909 0.091 0.043
H5 -0.067 1.078 0.973
H6 -0.059 1.246 -0.770
H7 2.180 0.270 -0.171
H8 1.267 -1.276 0.277

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40122.35350.93932.05302.05793.34382.5517
C21.40121.48861.93511.09191.08852.22492.2209
C32.35351.48863.18022.12652.12111.07301.0720
H40.93931.93513.18022.28772.32764.09853.4657
H52.05301.09192.12652.28771.75082.64732.7936
H62.05791.08852.12112.32761.75082.51513.0361
H73.34382.22491.07304.09852.64732.51511.8506
H82.55172.22091.07203.46572.79363.03611.8506

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 109.028 O1 C2 H5 110.250
O1 C2 H6 110.865 C2 O1 H4 109.972
C2 C3 H7 119.712 C2 C3 H8 119.414
C3 C2 H5 110.042 C3 C2 H6 109.810
H5 C2 H6 106.828 H7 C3 H8 119.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.391      
2 C 0.119      
3 C -0.312      
4 H 0.210      
5 H 0.047      
6 H 0.051      
7 H 0.130      
8 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.248 1.705 0.390 1.766
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.062 -1.794 -0.264
y -1.794 -19.377 -0.456
z -0.264 -0.456 -20.243
Traceless
 xyz
x 3.748 -1.794 -0.264
y -1.794 -1.224 -0.456
z -0.264 -0.456 -2.524
Polar
3z2-r2-5.048
x2-y23.315
xy-1.794
xz-0.264
yz-0.456


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.510 -0.129 -0.070
y -0.129 3.970 -0.067
z -0.070 -0.067 3.276


<r2> (average value of r2) Å2
<r2> 49.874
(<r2>)1/2 7.062