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

using model chemistry: B1B95/6-311G*

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 B1B95/6-311G*
 hartrees
Energy at 0K-154.315247
Energy at 298.15K 
HF Energy-154.315247
Nuclear repulsion energy75.043558
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 B1B95/6-311G*
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' 3822 3664 4.34      
2 A' 3166 3035 12.82      
3 A' 3007 2882 74.05      
4 A' 1537 1474 0.31      
5 A' 1496 1434 6.27      
6 A' 1447 1387 3.20      
7 A' 1248 1196 65.25      
8 A' 1071 1027 90.09      
9 A' 1014 972 35.62      
10 A' 621 595 20.56      
11 A' 369 354 36.72      
12 A" 3274 3139 17.87      
13 A" 3040 2914 67.04      
14 A" 1303 1249 0.36      
15 A" 1179 1130 1.22      
16 A" 814 781 0.32      
17 A" 269 258 146.12      
18 A" 148i 141i 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 14265.6 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13675.0 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 B1B95/6-311G*
ABC
1.27178 0.33120 0.29299

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.106 -0.367 0.000
C2 0.000 0.534 0.000
C3 1.254 -0.249 0.000
H4 -1.910 0.157 0.000
H5 -0.036 1.180 0.886
H6 -0.036 1.180 -0.886
H7 1.652 -0.643 -0.926
H8 1.652 -0.643 0.926

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42652.36340.96022.07932.07932.92192.9219
C21.42651.47841.94681.09711.09712.22912.2291
C32.36341.47843.19052.11892.11891.08151.0815
H40.96021.94683.19052.31172.31173.76623.7662
H52.07931.09712.11892.31171.77193.07412.4840
H62.07931.09712.11892.31171.77192.48403.0741
H72.92192.22911.08153.76623.07412.48401.8511
H82.92192.22911.08153.76622.48403.07411.8511

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 108.882 O1 C2 H5 110.290
O1 C2 H6 110.290 C2 O1 H4 107.714
C2 C3 H7 120.300 C2 C3 H8 120.300
C3 C2 H5 109.827 C3 C2 H6 109.827
H5 C2 H6 107.716 H7 C3 H8 117.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.567      
2 C -0.235      
3 C -0.417      
4 H 0.384      
5 H 0.194      
6 H 0.194      
7 H 0.223      
8 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.278 1.590 0.000 1.614
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.639 -2.950 0.000
y -2.950 -20.147 0.000
z 0.000 0.000 -18.734
Traceless
 xyz
x 2.801 -2.950 0.000
y -2.950 -2.460 0.000
z 0.000 0.000 -0.341
Polar
3z2-r2-0.683
x2-y23.508
xy-2.950
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.538 -0.476 0.000
y -0.476 3.484 0.000
z 0.000 0.000 3.517


<r2> (average value of r2) Å2
<r2> 49.970
(<r2>)1/2 7.069

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-154.317246
Energy at 298.15K-154.321901
HF Energy-154.317246
Nuclear repulsion energy75.403112
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 B1B95/6-311G*
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 3860 3700 12.72      
2 A 3293 3157 9.82      
3 A 3179 3047 7.71      
4 A 2969 2847 72.91      
5 A 2903 2783 76.85      
6 A 1515 1452 7.59      
7 A 1481 1420 4.00      
8 A 1431 1371 0.50      
9 A 1289 1236 80.49      
10 A 1237 1186 9.95      
11 A 1146 1098 52.16      
12 A 1082 1037 23.60      
13 A 970 930 12.99      
14 A 876 840 15.13      
15 A 448 430 23.41      
16 A 394 378 58.74      
17 A 302 290 108.97      
18 A 138 132 24.62      

Unscaled Zero Point Vibrational Energy (zpe) 14256.5 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 13666.2 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 B1B95/6-311G*
ABC
1.35606 0.33886 0.28713

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.099 -0.378 -0.058
C2 -0.010 0.520 0.034
C3 1.240 -0.253 -0.018
H4 -1.902 0.119 0.107
H5 -0.066 1.093 0.977
H6 -0.033 1.260 -0.779
H7 2.180 0.241 -0.217
H8 1.234 -1.292 0.276

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41482.34330.95842.07402.08303.34142.5283
C21.41481.47061.93571.10451.09972.22222.2110
C32.34331.47063.16682.12312.11891.08051.0799
H40.95841.93573.16682.25282.36224.09723.4431
H52.07401.10452.12312.25281.76412.68302.8051
H62.08301.09972.11892.36221.76412.50083.0383
H73.34142.22221.08054.09722.68302.50081.8678
H82.52832.21101.07993.44312.80513.03831.8678

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 108.591 O1 C2 H5 110.212
O1 C2 H6 111.248 C2 O1 H4 107.745
C2 C3 H7 120.398 C2 C3 H8 119.413
C3 C2 H5 110.256 C3 C2 H6 110.213
H5 C2 H6 106.318 H7 C3 H8 119.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.573      
2 C -0.212      
3 C -0.453      
4 H 0.390      
5 H 0.198      
6 H 0.201      
7 H 0.215      
8 H 0.235      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.388 1.794 0.477 1.897
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.774 -1.863 -0.582
y -1.863 -19.258 -0.465
z -0.582 -0.465 -20.345
Traceless
 xyz
x 4.028 -1.863 -0.582
y -1.863 -1.199 -0.465
z -0.582 -0.465 -2.829
Polar
3z2-r2-5.658
x2-y23.485
xy-1.863
xz-0.582
yz-0.465


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.595 -0.270 -0.144
y -0.270 3.941 -0.076
z -0.144 -0.076 2.989


<r2> (average value of r2) Å2
<r2> 49.823
(<r2>)1/2 7.059