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

using model chemistry: PBEPBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
1 2 no C1 2A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-152.151059
Energy at 298.15K-152.155355
HF Energy-152.151059
Nuclear repulsion energy72.422442
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 PBEPBE/STO-3G
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' 3542 3236 48.67      
2 A' 3330 3042 0.09      
3 A' 3131 2861 19.40      
4 A' 1633 1492 1.05      
5 A' 1564 1429 0.26      
6 A' 1525 1393 6.10      
7 A' 1308 1195 14.50      
8 A' 1078 985 8.67      
9 A' 1018 930 7.46      
10 A' 511 467 7.74      
11 A' 341 312 16.18      
12 A" 3499 3197 0.70      
13 A" 3224 2946 19.42      
14 A" 1309 1196 1.09      
15 A" 1159 1059 0.46      
16 A" 828 756 0.00      
17 A" 269 245 63.89      
18 A" 92 84 1.49      

Unscaled Zero Point Vibrational Energy (zpe) 14679.4 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 13411.1 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 PBEPBE/STO-3G
ABC
1.18547 0.30972 0.27290

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.148 -0.415 0.000
C2 0.000 0.548 0.000
C3 1.299 -0.232 0.000
H4 -1.942 0.259 0.000
H5 -0.039 1.215 0.904
H6 -0.039 1.215 -0.904
H7 1.705 -0.632 -0.943
H8 1.705 -0.632 0.943

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.49882.45411.04152.16872.16873.01233.0123
C21.49881.51571.96291.12351.12352.27782.2778
C32.45411.51573.27792.16852.16851.10151.1015
H41.04151.96293.27792.31262.31263.87023.8702
H52.16871.12352.16852.31261.80723.14042.5405
H62.16871.12352.16852.31261.80722.54053.1404
H73.01232.27781.10153.87023.14042.54051.8859
H83.01232.27781.10153.87022.54053.14041.8859

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 108.994 O1 C2 H5 110.770
O1 C2 H6 110.770 C2 O1 H4 99.623
C2 C3 H7 120.159 C2 C3 H8 120.159
C3 C2 H5 109.601 C3 C2 H6 109.601
H5 C2 H6 107.080 H7 C3 H8 117.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.220      
2 C -0.089      
3 C -0.131      
4 H 0.156      
5 H 0.069      
6 H 0.069      
7 H 0.074      
8 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.160 1.186 0.000 1.196
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.983 -2.087 0.000
y -2.087 -17.873 0.000
z 0.000 0.000 -17.229
Traceless
 xyz
x 1.568 -2.087 0.000
y -2.087 -1.268 0.000
z 0.000 0.000 -0.301
Polar
3z2-r2-0.601
x2-y21.891
xy-2.087
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.774 -0.365 0.000
y -0.365 1.679 0.000
z 0.000 0.000 1.683


<r2> (average value of r2) Å2
<r2> 51.629
(<r2>)1/2 7.185

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/STO-3G
 hartrees
Energy at 0K-152.151057
Energy at 298.15K-152.155361
HF Energy-152.151057
Nuclear repulsion energy72.421936
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 PBEPBE/STO-3G
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 3540 3234 48.67      
2 A 3499 3197 0.70      
3 A 3330 3042 0.09      
4 A 3224 2945 19.43      
5 A 3131 2860 19.42      
6 A 1633 1492 1.05      
7 A 1564 1429 0.26      
8 A 1525 1393 6.10      
9 A 1309 1196 1.16      
10 A 1308 1195 14.43      
11 A 1159 1059 0.46      
12 A 1078 985 8.70      
13 A 1018 930 7.45      
14 A 828 757 0.00      
15 A 510 466 7.68      
16 A 341 311 16.25      
17 A 272 249 64.00      
18 A 95 87 1.38      

Unscaled Zero Point Vibrational Energy (zpe) 14681.1 cm-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 13412.6 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 PBEPBE/STO-3G
ABC
1.18583 0.30966 0.27288

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.136 -0.411 -0.059
C2 -0.019 0.535 0.032
C3 1.278 -0.258 -0.013
H4 -1.914 0.246 0.120
H5 -0.058 1.151 0.986
H6 -0.015 1.299 -0.804
H7 2.231 0.248 -0.234
H8 1.285 -1.317 0.288

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.46652.41901.03422.16622.17633.43542.6083
C21.46651.52011.91931.13641.13282.28362.2793
C32.41901.52013.23432.18372.17231.10131.1017
H41.03421.91933.23432.23892.36004.16043.5650
H52.16621.13642.18372.23891.79642.74692.8958
H62.17631.13282.17232.36001.79642.54443.1188
H73.43542.28361.10134.16042.74692.54441.9018
H82.60832.27931.10173.56502.89583.11881.9018

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 108.172 O1 C2 H5 112.038
O1 C2 H6 113.085 C2 O1 H4 98.790
C2 C3 H7 120.338 C2 C3 H8 119.922
C3 C2 H5 109.728 C3 C2 H6 109.066
H5 C2 H6 104.681 H7 C3 H8 119.368
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.220      
2 C -0.089      
3 C -0.132      
4 H 0.156      
5 H 0.069      
6 H 0.069      
7 H 0.074      
8 H 0.074      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.198 1.181 0.001 1.197
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.846 2.020 0.002
y 2.020 -18.009 -0.001
z 0.002 -0.001 -17.228
Traceless
 xyz
x 1.773 2.020 0.002
y 2.020 -1.472 -0.001
z 0.002 -0.001 -0.301
Polar
3z2-r2-0.601
x2-y22.163
xy2.020
xz0.002
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.798 0.329 0.001
y 0.329 1.656 -0.000
z 0.001 -0.000 1.683


<r2> (average value of r2) Å2
<r2> 51.632
(<r2>)1/2 7.186