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

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*
 hartrees
Energy at 0K-154.277052
Energy at 298.15K 
HF Energy-154.277052
Nuclear repulsion energy74.915610
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 B1B95/6-31G*
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' 3791 3599 8.48      
2 A' 3196 3034 9.66      
3 A' 3018 2865 66.76      
4 A' 1552 1474 1.19      
5 A' 1505 1429 4.85      
6 A' 1453 1379 7.76      
7 A' 1250 1187 59.26      
8 A' 1078 1023 96.74      
9 A' 1025 973 26.01      
10 A' 610 579 18.26      
11 A' 371 352 32.71      
12 A" 3303 3136 13.54      
13 A" 3053 2898 65.96      
14 A" 1300 1234 0.21      
15 A" 1183 1123 1.30      
16 A" 815 773 0.20      
17 A" 267 253 133.26      
18 A" 133i 126i 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 14318.5 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 13592.5 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 B1B95/6-31G*
ABC
1.27065 0.32982 0.29191

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.110 -0.364 0.000
C2 0.000 0.532 0.000
C3 1.256 -0.254 0.000
H4 -1.911 0.175 0.000
H5 -0.031 1.182 0.886
H6 -0.031 1.182 -0.886
H7 1.657 -0.646 -0.927
H8 1.657 -0.646 0.927

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42652.36820.96592.08312.08312.93082.9308
C21.42651.48201.94401.09921.09922.23422.2342
C32.36821.48203.19592.12252.12251.08321.0832
H40.96591.94403.19592.30942.30943.77623.7762
H52.08311.09922.12252.30941.77193.07842.4882
H62.08311.09922.12252.30941.77192.48823.0784
H72.93082.23421.08323.77623.07842.48821.8543
H82.93082.23421.08323.77622.48823.07841.8543

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 109.007 O1 C2 H5 110.463
O1 C2 H6 110.463 C2 O1 H4 107.126
C2 C3 H7 120.344 C2 C3 H8 120.344
C3 C2 H5 109.738 C3 C2 H6 109.738
H5 C2 H6 107.415 H7 C3 H8 117.730
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.624      
2 C -0.086      
3 C -0.319      
4 H 0.399      
5 H 0.143      
6 H 0.143      
7 H 0.172      
8 H 0.172      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.187 1.514 0.000 1.526
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.319 -2.846 0.000
y -2.846 -19.722 0.000
z 0.000 0.000 -18.565
Traceless
 xyz
x 2.825 -2.846 0.000
y -2.846 -2.280 0.000
z 0.000 0.000 -0.545
Polar
3z2-r2-1.090
x2-y23.403
xy-2.846
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.192 -0.540 0.000
y -0.540 3.175 0.000
z 0.000 0.000 3.381


<r2> (average value of r2) Å2
<r2> 49.923
(<r2>)1/2 7.066

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/6-31G*
 hartrees
Energy at 0K-154.278910
Energy at 298.15K-154.283530
HF Energy-154.278910
Nuclear repulsion energy75.277192
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 B1B95/6-31G*
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 3828 3634 17.76      
2 A 3321 3153 7.14      
3 A 3208 3046 5.51      
4 A 2981 2830 69.74      
5 A 2916 2768 72.45      
6 A 1528 1450 7.07      
7 A 1492 1417 6.28      
8 A 1441 1368 1.81      
9 A 1290 1225 77.04      
10 A 1235 1172 7.15      
11 A 1157 1098 48.77      
12 A 1085 1030 23.85      
13 A 979 930 11.25      
14 A 880 835 14.25      
15 A 447 424 21.08      
16 A 389 369 51.81      
17 A 287 272 98.04      
18 A 138 131 24.20      

Unscaled Zero Point Vibrational Energy (zpe) 14300.5 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 13575.4 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 B1B95/6-31G*
ABC
1.34990 0.33802 0.28635

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.099 -0.381 -0.058
C2 -0.012 0.520 0.034
C3 1.242 -0.252 -0.018
H4 -1.901 0.126 0.109
H5 -0.070 1.097 0.977
H6 -0.035 1.262 -0.780
H7 2.182 0.245 -0.217
H8 1.240 -1.293 0.278

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41472.34520.96372.07722.08633.34402.5329
C21.41471.47421.93121.10661.10192.22562.2166
C32.34521.47423.16882.12872.12271.08191.0816
H40.96371.93123.16882.24702.35904.09813.4509
H52.07721.10662.12872.24701.76502.68752.8129
H62.08631.10192.12272.35901.76502.50303.0450
H73.34402.22561.08194.09812.68752.50301.8703
H82.53292.21661.08163.45092.81293.04501.8703

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 108.525 O1 C2 H5 110.345
O1 C2 H6 111.389 C2 O1 H4 107.043
C2 C3 H7 120.309 C2 C3 H8 119.504
C3 C2 H5 110.330 C3 C2 H6 110.143
H5 C2 H6 106.108 H7 C3 H8 119.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.627      
2 C -0.074      
3 C -0.340      
4 H 0.404      
5 H 0.147      
6 H 0.148      
7 H 0.160      
8 H 0.181      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.323 1.680 0.472 1.774
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.559 -1.853 -0.551
y -1.853 -18.928 -0.414
z -0.551 -0.414 -20.015
Traceless
 xyz
x 3.913 -1.853 -0.551
y -1.853 -1.141 -0.414
z -0.551 -0.414 -2.772
Polar
3z2-r2-5.544
x2-y23.370
xy-1.853
xz-0.551
yz-0.414


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.367 -0.215 -0.178
y -0.215 3.729 -0.123
z -0.178 -0.123 2.662


<r2> (average value of r2) Å2
<r2> 49.752
(<r2>)1/2 7.053