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

using model chemistry: ROHF/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-153.458523
Energy at 298.15K-153.463255
HF Energy-153.458523
Nuclear repulsion energy75.179508
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/cc-pVDZ
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' 4140 3564 47.95      
2 A' 3283 2826 10.60      
3 A' 3153 2714 78.94      
4 A' 1631 1404 1.42      
5 A' 1594 1372 10.79      
6 A' 1535 1321 5.53      
7 A' 1334 1148 100.53      
8 A' 1170 1007 116.21      
9 A' 1067 918 3.46      
10 A' 640 551 10.88      
11 A' 393 338 31.23      
12 A" 3393 2920 17.06      
13 A" 3187 2743 82.02      
14 A" 1393 1199 1.06      
15 A" 1258 1083 2.21      
16 A" 855 736 0.74      
17 A" 298 256 135.77      
18 A" 74 64 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 15198.3 cm-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 13081.1 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 ROHF/cc-pVDZ
ABC
1.27463 0.33125 0.29316

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.107 -0.339 0.000
C2 0.000 0.534 0.000
C3 1.259 -0.271 0.000
H4 -1.902 0.173 0.000
H5 -0.024 1.180 0.884
H6 -0.024 1.180 -0.884
H7 1.625 -0.696 -0.927
H8 1.625 -0.696 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41012.36740.94582.06482.06482.90722.9072
C21.41011.49491.93561.09531.09532.23922.2392
C32.36741.49493.19222.12992.12991.08331.0833
H40.94581.93563.19222.30652.30653.74903.7490
H52.06481.09532.12992.30651.76773.08572.4990
H62.06481.09532.12992.30651.76772.49903.0857
H72.90722.23921.08333.74903.08572.49901.8539
H82.90722.23921.08333.74902.49903.08571.8539

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 109.131 O1 C2 H5 110.377
O1 C2 H6 110.377 C2 O1 H4 108.889
C2 C3 H7 119.724 C2 C3 H8 119.724
C3 C2 H5 109.671 C3 C2 H6 109.671
H5 C2 H6 107.595 H7 C3 H8 117.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.368      
2 C 0.189      
3 C -0.113      
4 H 0.151      
5 H 0.015      
6 H 0.015      
7 H 0.055      
8 H 0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.256 1.554 0.000 1.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.028 -2.759 0.000
y -2.759 -19.846 0.000
z 0.000 0.000 -18.756
Traceless
 xyz
x 2.273 -2.759 0.000
y -2.759 -1.954 0.000
z 0.000 0.000 -0.319
Polar
3z2-r2-0.637
x2-y22.818
xy-2.759
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> 49.944
(<r2>)1/2 7.067

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/cc-pVDZ
 hartrees
Energy at 0K-153.459666
Energy at 298.15K-153.464523
HF Energy-153.459666
Nuclear repulsion energy75.391456
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/cc-pVDZ
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 4157 3578 56.67      
2 A 3406 2932 10.09      
3 A 3290 2831 8.76      
4 A 3145 2707 85.66      
5 A 3091 2660 88.55      
6 A 1615 1390 3.85      
7 A 1591 1370 12.52      
8 A 1522 1310 1.03      
9 A 1379 1187 93.86      
10 A 1339 1152 19.92      
11 A 1217 1048 42.48      
12 A 1144 984 34.16      
13 A 1043 897 7.63      
14 A 934 804 15.35      
15 A 484 417 19.51      
16 A 428 368 26.04      
17 A 299 258 120.01      
18 A 183 158 14.22      

Unscaled Zero Point Vibrational Energy (zpe) 15132.8 cm-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 13024.8 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 ROHF/cc-pVDZ
ABC
1.35494 0.33722 0.28618

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.095 -0.381 -0.057
C2 -0.023 0.522 0.037
C3 1.249 -0.249 -0.023
H4 -1.895 0.094 0.096
H5 -0.088 1.089 0.977
H6 -0.064 1.254 -0.778
H7 2.185 0.261 -0.209
H8 1.259 -1.285 0.284

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40502.34790.94372.05982.06323.34532.5441
C21.40501.48851.92201.09981.09622.23642.2294
C32.34791.48853.16562.13992.13361.08171.0811
H40.94371.92203.16562.24342.33744.09513.4480
H52.05981.09982.13992.24341.76322.69442.8163
H62.06321.09622.13362.33741.76322.52293.0538
H73.34532.23641.08174.09512.69442.52291.8689
H82.54412.22941.08113.44802.81633.05381.8689

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 108.437 O1 C2 H5 110.047
O1 C2 H6 110.553 C2 O1 H4 108.232
C2 C3 H7 120.117 C2 C3 H8 119.512
C3 C2 H5 110.640 C3 C2 H6 110.347
H5 C2 H6 106.823 H7 C3 H8 119.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.360      
2 C 0.178      
3 C -0.112      
4 H 0.152      
5 H 0.017      
6 H 0.018      
7 H 0.045      
8 H 0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.265 1.721 0.433 1.794
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.028 -1.766 -0.245
y -1.766 -19.319 -0.468
z -0.245 -0.468 -20.111
Traceless
 xyz
x 3.687 -1.766 -0.245
y -1.766 -1.249 -0.468
z -0.245 -0.468 -2.438
Polar
3z2-r2-4.876
x2-y23.291
xy-1.766
xz-0.245
yz-0.468


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> 49.966
(<r2>)1/2 7.069