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

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-153.532975
Energy at 298.15K 
HF Energy-153.532975
Nuclear repulsion energy74.916150
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 LSDA/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' 3643 3575 2.72      
2 A' 3107 3049 6.09      
3 A' 2893 2839 65.82      
4 A' 1483 1455 0.81      
5 A' 1444 1417 7.51      
6 A' 1392 1366 3.52      
7 A' 1203 1181 42.15      
8 A' 1063 1043 97.96      
9 A' 1022 1003 38.59      
10 A' 620 608 23.01      
11 A' 360 353 30.73      
12 A" 3213 3152 7.41      
13 A" 2923 2868 60.46      
14 A" 1236 1213 0.03      
15 A" 1140 1119 1.01      
16 A" 790 775 0.02      
17 A" 240 236 130.10      
18 A" 242i 237i 6.42      

Unscaled Zero Point Vibrational Energy (zpe) 13763.7 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13506.3 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 LSDA/6-31G*
ABC
1.26564 0.33212 0.29410

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.105 -0.366 0.000
C2 0.000 0.528 0.000
C3 1.247 -0.254 0.000
H4 -1.915 0.185 0.000
H5 -0.023 1.191 0.894
H6 -0.023 1.191 -0.894
H7 1.659 -0.643 -0.936
H8 1.659 -0.643 0.936

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42072.35420.97902.09592.09592.93112.9311
C21.42071.47141.94511.11371.11372.23572.2357
C32.35421.47143.19162.12092.12091.09431.0943
H40.97901.94513.19162.32192.32193.78563.7856
H52.09591.11372.12092.32191.78903.08882.4882
H62.09591.11372.12092.32191.78902.48823.0888
H72.93112.23571.09433.78563.08882.48821.8722
H82.93112.23571.09433.78562.48823.08881.8722

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 108.965 O1 C2 H5 111.006
O1 C2 H6 111.006 C2 O1 H4 106.852
C2 C3 H7 120.527 C2 C3 H8 120.527
C3 C2 H5 109.481 C3 C2 H6 109.481
H5 C2 H6 106.871 H7 C3 H8 117.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.575      
2 C -0.152      
3 C -0.330      
4 H 0.396      
5 H 0.151      
6 H 0.151      
7 H 0.180      
8 H 0.180      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.246 1.435 0.000 1.456
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.272 -2.845 0.000
y -2.845 -19.941 0.000
z 0.000 0.000 -18.687
Traceless
 xyz
x 3.042 -2.845 0.000
y -2.845 -2.461 0.000
z 0.000 0.000 -0.581
Polar
3z2-r2-1.162
x2-y23.668
xy-2.845
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.532 -0.613 0.000
y -0.613 3.336 0.000
z 0.000 0.000 3.523


<r2> (average value of r2) Å2
<r2> 49.866
(<r2>)1/2 7.062

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-153.536512
Energy at 298.15K-153.541157
HF Energy-153.536512
Nuclear repulsion energy75.365371
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 LSDA/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 3690 3621 14.49      
2 A 3235 3175 2.60      
3 A 3123 3065 1.68      
4 A 2838 2785 65.70      
5 A 2758 2706 67.12      
6 A 1454 1427 14.59      
7 A 1420 1393 0.95      
8 A 1367 1342 1.26      
9 A 1239 1215 79.95      
10 A 1174 1152 3.72      
11 A 1146 1125 67.39      
12 A 1065 1045 13.18      
13 A 943 926 16.48      
14 A 839 824 10.26      
15 A 451 443 42.60      
16 A 397 390 42.89      
17 A 299 294 74.69      
18 A 164 160 39.89      

Unscaled Zero Point Vibrational Energy (zpe) 13801.6 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13543.5 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 LSDA/6-31G*
ABC
1.35662 0.34020 0.28866

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.096 -0.378 -0.061
C2 -0.009 0.515 0.033
C3 1.234 -0.253 -0.015
H4 -1.904 0.137 0.121
H5 -0.061 1.098 0.989
H6 -0.019 1.273 -0.785
H7 2.185 0.245 -0.220
H8 1.220 -1.307 0.275

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41012.33360.97522.08592.09953.34312.5186
C21.41011.46131.93481.12021.11522.22442.2109
C32.33361.46133.16492.12302.11901.09291.0930
H40.97521.93483.16492.25252.37984.10443.4456
H52.08591.12022.12302.25251.78242.68882.8164
H62.09951.11522.11902.37981.78242.49643.0519
H73.34312.22441.09294.10442.68882.49641.8926
H82.51862.21091.09303.44562.81643.05191.8926

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 108.708 O1 C2 H5 110.526
O1 C2 H6 111.955 C2 O1 H4 106.996
C2 C3 H7 120.433 C2 C3 H8 119.189
C3 C2 H5 109.945 C3 C2 H6 109.928
H5 C2 H6 105.752 H7 C3 H8 119.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.577      
2 C -0.138      
3 C -0.355      
4 H 0.404      
5 H 0.158      
6 H 0.159      
7 H 0.165      
8 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.488 1.637 0.574 1.802
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.629 -1.745 -0.842
y -1.745 -19.015 -0.410
z -0.842 -0.410 -20.219
Traceless
 xyz
x 3.987 -1.745 -0.842
y -1.745 -1.091 -0.410
z -0.842 -0.410 -2.896
Polar
3z2-r2-5.793
x2-y23.386
xy-1.745
xz-0.842
yz-0.410


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.792 -0.348 -0.248
y -0.348 3.973 -0.114
z -0.248 -0.114 2.789


<r2> (average value of r2) Å2
<r2> 49.655
(<r2>)1/2 7.047