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

using model chemistry: B3LYP/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 B3LYP/3-21G
 hartrees
Energy at 0K-153.503820
Energy at 298.15K 
HF Energy-153.503820
Nuclear repulsion energy73.620498
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 B3LYP/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' 3416 3296 6.26      
2 A' 3163 3052 8.44      
3 A' 2990 2885 54.55      
4 A' 1586 1531 1.74      
5 A' 1508 1455 0.99      
6 A' 1456 1405 4.38      
7 A' 1254 1210 46.93      
8 A' 1009 973 17.48      
9 A' 920 888 66.57      
10 A' 624 602 26.89      
11 A' 354 342 31.16      
12 A" 3270 3155 13.69      
13 A" 3015 2909 66.02      
14 A" 1311 1265 0.06      
15 A" 1163 1122 0.42      
16 A" 842 813 0.00      
17 A" 246 238 137.36      
18 A" 133i 128i 1.29      

Unscaled Zero Point Vibrational Energy (zpe) 13998.1 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13506.8 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 B3LYP/3-21G
ABC
1.20324 0.32218 0.28256

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.118 -0.417 0.000
C2 0.000 0.557 0.000
C3 1.274 -0.219 0.000
H4 -1.958 0.123 0.000
H5 -0.041 1.205 0.889
H6 -0.041 1.205 -0.889
H7 1.668 -0.612 -0.930
H8 1.668 -0.612 0.930

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.48292.40030.99922.13992.13992.94372.9437
C21.48291.49252.00581.10051.10052.23972.2397
C32.40031.49253.25072.13282.13281.08361.0836
H40.99922.00583.25072.37372.37373.81553.8155
H52.13991.10052.13282.37371.77833.08742.4950
H62.13991.10052.13282.37371.77832.49503.0874
H72.94372.23971.08363.81553.08742.49501.8597
H82.94372.23971.08363.81552.49503.08741.8597

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 107.553 O1 C2 H5 110.990
O1 C2 H6 110.990 C2 O1 H4 106.176
C2 C3 H7 119.946 C2 C3 H8 119.946
C3 C2 H5 109.758 C3 C2 H6 109.758
H5 C2 H6 107.794 H7 C3 H8 118.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.533      
2 C -0.210      
3 C -0.327      
4 H 0.325      
5 H 0.179      
6 H 0.179      
7 H 0.194      
8 H 0.194      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.176 1.618 0.000 1.628
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.292 -2.842 0.000
y -2.842 -19.946 0.000
z 0.000 0.000 -18.615
Traceless
 xyz
x 2.988 -2.842 0.000
y -2.842 -2.492 0.000
z 0.000 0.000 -0.496
Polar
3z2-r2-0.992
x2-y23.653
xy-2.842
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.156 -0.532 0.000
y -0.532 2.881 0.000
z 0.000 0.000 3.062


<r2> (average value of r2) Å2
<r2> 51.086
(<r2>)1/2 7.147

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-153.505537
Energy at 298.15K-153.510138
HF Energy-153.505537
Nuclear repulsion energy74.057657
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 B3LYP/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 3472 3350 1.01      
2 A 3294 3179 5.69      
3 A 3177 3065 4.98      
4 A 2941 2838 65.14      
5 A 2882 2781 69.91      
6 A 1561 1506 4.26      
7 A 1474 1423 4.63      
8 A 1455 1404 0.95      
9 A 1281 1236 54.77      
10 A 1213 1171 3.05      
11 A 1086 1048 5.32      
12 A 1039 1003 47.75      
13 A 969 935 5.03      
14 A 861 831 21.23      
15 A 429 414 34.36      
16 A 394 380 57.92      
17 A 293 282 100.63      
18 A 132 128 24.12      

Unscaled Zero Point Vibrational Energy (zpe) 13976.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 13485.7 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 B3LYP/3-21G
ABC
1.27812 0.33154 0.27811

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.125 -0.378 -0.056
C2 0.004 0.536 0.032
C3 1.251 -0.270 -0.015
H4 -1.957 0.132 0.107
H5 -0.015 1.127 0.974
H6 0.023 1.283 -0.785
H7 2.205 0.202 -0.219
H8 1.212 -1.312 0.273

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45592.37930.98992.13542.14703.38372.5385
C21.45591.48582.00411.11211.10682.23962.2212
C32.37931.48583.23612.12932.12421.08291.0818
H40.98992.00413.23612.34822.45824.17513.4871
H52.13541.11212.12932.34821.76612.68412.8188
H62.14701.10682.12422.45821.76612.49933.0442
H73.38372.23961.08294.17512.68412.49931.8758
H82.53852.22121.08183.48712.81883.04421.8758

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 107.951 O1 C2 H5 111.815
O1 C2 H6 113.110 C2 O1 H4 108.549
C2 C3 H7 120.544 C2 C3 H8 118.942
C3 C2 H5 109.246 C3 C2 H6 109.161
H5 C2 H6 105.489 H7 C3 H8 120.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.549      
2 C -0.189      
3 C -0.347      
4 H 0.332      
5 H 0.182      
6 H 0.182      
7 H 0.180      
8 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.280 1.800 0.397 1.864
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.627 -1.948 -0.459
y -1.948 -18.935 -0.378
z -0.459 -0.378 -20.154
Traceless
 xyz
x 3.918 -1.948 -0.459
y -1.948 -1.044 -0.378
z -0.459 -0.378 -2.873
Polar
3z2-r2-5.747
x2-y23.308
xy-1.948
xz-0.459
yz-0.378


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.283 -0.196 -0.183
y -0.196 3.491 -0.108
z -0.183 -0.108 2.259


<r2> (average value of r2) Å2
<r2> 50.802
(<r2>)1/2 7.128