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

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-154.300124
Energy at 298.15K 
HF Energy-154.300124
Nuclear repulsion energy73.721178
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 BLYP/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' 3573 3578 0.86      
2 A' 3058 3063 10.50      
3 A' 2864 2868 75.23      
4 A' 1452 1454 1.60      
5 A' 1413 1415 3.73      
6 A' 1374 1376 6.61      
7 A' 1196 1198 45.48      
8 A' 1007 1009 31.41      
9 A' 915 916 81.79      
10 A' 594 595 12.35      
11 A' 361 362 21.63      
12 A" 3167 3172 14.42      
13 A" 2888 2893 75.74      
14 A" 1222 1224 0.07      
15 A" 1117 1119 0.56      
16 A" 784 786 0.10      
17 A" 218 219 96.87      
18 A" 185i 185i 4.63      

Unscaled Zero Point Vibrational Energy (zpe) 13508.6 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 13530.2 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 BLYP/cc-pVDZ
ABC
1.22988 0.31976 0.28296

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.127 -0.386 0.000
C2 0.000 0.540 0.000
C3 1.273 -0.246 0.000
H4 -1.934 0.173 0.000
H5 -0.036 1.201 0.901
H6 -0.036 1.201 -0.901
H7 1.695 -0.626 -0.942
H8 1.695 -0.626 0.942

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45852.40410.98172.12572.12572.98482.9848
C21.45851.49581.96871.11781.11782.26242.2624
C32.40411.49583.23432.14902.14901.10011.1001
H40.98171.96873.23432.33882.33883.83353.8335
H52.12571.11782.14902.33881.80133.11912.5168
H62.12571.11782.14902.33881.80132.51683.1191
H72.98482.26241.10013.83353.11912.51681.8847
H82.98482.26241.10013.83352.51683.11911.8847

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 108.921 O1 C2 H5 110.503
O1 C2 H6 110.503 C2 O1 H4 105.908
C2 C3 H7 120.508 C2 C3 H8 120.508
C3 C2 H5 109.768 C3 C2 H6 109.768
H5 C2 H6 107.365 H7 C3 H8 117.875
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.251      
2 C 0.133      
3 C -0.039      
4 H 0.126      
5 H -0.006      
6 H -0.006      
7 H 0.022      
8 H 0.022      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.200 1.353 0.000 1.368
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.884 -2.435 0.000
y -2.435 -20.020 0.000
z 0.000 0.000 -18.946
Traceless
 xyz
x 2.599 -2.435 0.000
y -2.435 -2.106 0.000
z 0.000 0.000 -0.494
Polar
3z2-r2-0.987
x2-y23.137
xy-2.435
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.901 -0.573 0.000
y -0.573 3.546 0.000
z 0.000 0.000 3.697


<r2> (average value of r2) Å2
<r2> 51.398
(<r2>)1/2 7.169

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-154.302328
Energy at 298.15K-154.306902
HF Energy-154.302328
Nuclear repulsion energy74.165731
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 BLYP/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 3620 3626 7.97      
2 A 3186 3191 7.87      
3 A 3069 3074 5.80      
4 A 2814 2818 80.38      
5 A 2738 2742 82.92      
6 A 1419 1421 9.06      
7 A 1398 1400 2.48      
8 A 1355 1357 0.49      
9 A 1235 1237 58.21      
10 A 1153 1155 4.53      
11 A 1065 1066 46.66      
12 A 1032 1034 23.13      
13 A 915 917 16.20      
14 A 821 822 18.30      
15 A 447 448 28.56      
16 A 393 393 19.84      
17 A 271 271 69.84      
18 A 150 150 25.55      

Unscaled Zero Point Vibrational Energy (zpe) 13539.6 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 13561.2 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 BLYP/cc-pVDZ
ABC
1.30991 0.32810 0.27840

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.123 -0.381 -0.066
C2 -0.008 0.520 0.034
C3 1.260 -0.258 -0.019
H4 -1.927 0.137 0.146
H5 -0.055 1.109 0.996
H6 -0.017 1.293 -0.781
H7 2.213 0.247 -0.228
H8 1.258 -1.310 0.301

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43812.38740.97872.11862.13023.39892.5824
C21.43811.48881.96011.12871.12312.25252.2412
C32.38741.48883.21542.15192.14961.09851.0991
H40.97871.96013.21542.27352.41674.15773.5012
H52.11861.12872.15192.27351.78672.71782.8391
H62.13021.12312.14962.41671.78672.52483.0940
H73.39892.25251.09854.15772.71782.52481.9015
H82.58242.24121.09913.50122.83913.09401.9015

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 109.296 O1 C2 H5 110.683
O1 C2 H6 111.966 C2 O1 H4 106.858
C2 C3 H7 120.301 C2 C3 H8 119.239
C3 C2 H5 109.829 C3 C2 H6 109.980
H5 C2 H6 105.015 H7 C3 H8 119.824
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.238      
2 C 0.122      
3 C -0.043      
4 H 0.130      
5 H 0.002      
6 H -0.001      
7 H 0.008      
8 H 0.020      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.399 1.496 0.492 1.625
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.378 -1.554 -0.744
y -1.554 -19.282 -0.360
z -0.744 -0.360 -20.185
Traceless
 xyz
x 3.355 -1.554 -0.744
y -1.554 -1.000 -0.360
z -0.744 -0.360 -2.355
Polar
3z2-r2-4.710
x2-y22.904
xy-1.554
xz-0.744
yz-0.360


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.048 -0.327 -0.236
y -0.327 4.176 -0.126
z -0.236 -0.126 3.011


<r2> (average value of r2) Å2
<r2> 51.143
(<r2>)1/2 7.151