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

using model chemistry: mPW1PW91/3-21G

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 mPW1PW91/3-21G
 hartrees
Energy at 0K-153.465215
Energy at 298.15K 
HF Energy-153.465215
Nuclear repulsion energy73.938483
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 mPW1PW91/3-21G
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' 3517 3357 1.71      
2 A' 3187 3043 7.76      
3 A' 3017 2880 52.59      
4 A' 1590 1518 1.73      
5 A' 1509 1440 1.90      
6 A' 1465 1398 3.05      
7 A' 1263 1206 47.14      
8 A' 1028 981 24.99      
9 A' 959 916 63.44      
10 A' 628 600 29.03      
11 A' 358 342 34.84      
12 A" 3298 3149 11.24      
13 A" 3048 2910 61.53      
14 A" 1321 1261 0.08      
15 A" 1173 1120 0.54      
16 A" 846 808 0.03      
17 A" 252 241 150.25      
18 A" 130i 124i 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 14164.5 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13521.4 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 mPW1PW91/3-21G
ABC
1.21049 0.32544 0.28543

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.113 -0.407 0.000
C2 0.000 0.555 0.000
C3 1.268 -0.226 0.000
H4 -1.949 0.127 0.000
H5 -0.035 1.202 0.888
H6 -0.035 1.202 -0.888
H7 1.656 -0.624 -0.930
H8 1.656 -0.624 0.930

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47092.38760.99262.13072.13072.92822.9282
C21.47091.48951.99591.09971.09972.23522.2352
C32.38761.48953.23682.12822.12821.08291.0829
H40.99261.99593.23682.36852.36853.79793.7979
H52.13071.09972.12822.36851.77643.08232.4895
H62.13071.09972.12822.36851.77642.48953.0823
H72.92822.23521.08293.79793.08232.48951.8593
H82.92822.23521.08293.79792.48953.08231.8593

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 107.509 O1 C2 H5 111.148
O1 C2 H6 111.148 C2 O1 H4 106.612
C2 C3 H7 119.826 C2 C3 H8 119.826
C3 C2 H5 109.643 C3 C2 H6 109.643
H5 C2 H6 107.747 H7 C3 H8 118.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.557      
2 C -0.260      
3 C -0.370      
4 H 0.343      
5 H 0.204      
6 H 0.204      
7 H 0.218      
8 H 0.218      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.210 1.661 0.000 1.674
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.168 -2.953 0.000
y -2.953 -19.882 0.000
z 0.000 0.000 -18.509
Traceless
 xyz
x 3.027 -2.953 0.000
y -2.953 -2.543 0.000
z 0.000 0.000 -0.484
Polar
3z2-r2-0.967
x2-y23.713
xy-2.953
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.015 -0.522 0.000
y -0.522 2.867 0.000
z 0.000 0.000 3.048


<r2> (average value of r2) Å2
<r2> 50.670
(<r2>)1/2 7.118

Conformer 2 (C1)

Jump to S1C1
Energy calculated at mPW1PW91/3-21G
 hartrees
Energy at 0K-153.467060
Energy at 298.15K-153.471657
HF Energy-153.467060
Nuclear repulsion energy74.344850
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 mPW1PW91/3-21G
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 3567 3405 0.99      
2 A 3324 3173 3.90      
3 A 3202 3056 4.61      
4 A 2971 2836 63.10      
5 A 2923 2791 63.22      
6 A 1565 1494 4.26      
7 A 1479 1412 5.39      
8 A 1458 1392 0.09      
9 A 1287 1229 56.42      
10 A 1228 1173 2.30      
11 A 1102 1052 17.37      
12 A 1056 1008 39.48      
13 A 980 936 5.34      
14 A 878 838 18.54      
15 A 428 408 28.55      
16 A 396 378 74.87      
17 A 289 276 104.52      
18 A 125 119 28.55      

Unscaled Zero Point Vibrational Energy (zpe) 14128.0 cm-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 13486.5 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 mPW1PW91/3-21G
ABC
1.28748 0.33457 0.28029

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 -0.383 -0.037
C2 0.004 0.542 0.024
C3 1.247 -0.270 -0.017
H4 -1.948 0.144 0.053
H5 -0.021 1.147 0.952
H6 -0.002 1.262 -0.813
H7 2.211 0.205 -0.143
H8 1.176 -1.327 0.198

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45352.36540.98912.12552.13323.37992.4892
C21.45351.48521.99211.10811.10462.23912.2127
C32.36541.48523.22222.13432.13091.08201.0812
H40.98911.99213.22222.35082.40594.16403.4555
H52.12551.10812.13432.35081.76892.65912.8501
H62.13321.10462.13092.40591.76892.54243.0189
H73.37992.23911.08204.16402.65912.54241.8802
H82.48922.21271.08123.45552.85013.01891.8802

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 107.201 O1 C2 H5 111.434
O1 C2 H6 112.290 C2 O1 H4 107.767
C2 C3 H7 120.619 C2 C3 H8 118.272
C3 C2 H5 109.918 C3 C2 H6 109.867
H5 C2 H6 106.148 H7 C3 H8 120.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.573      
2 C -0.237      
3 C -0.394      
4 H 0.350      
5 H 0.207      
6 H 0.207      
7 H 0.204      
8 H 0.236      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.297 1.850 0.345 1.906
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.411 -1.990 -0.359
y -1.990 -18.811 -0.347
z -0.359 -0.347 -20.177
Traceless
 xyz
x 4.083 -1.990 -0.359
y -1.990 -1.017 -0.347
z -0.359 -0.347 -3.065
Polar
3z2-r2-6.131
x2-y23.400
xy-1.990
xz-0.359
yz-0.347


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.174 -0.176 -0.143
y -0.176 3.460 -0.091
z -0.143 -0.091 2.240


<r2> (average value of r2) Å2
<r2> 50.430
(<r2>)1/2 7.101