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

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ
 hartrees
Energy at 0K-154.368806
Energy at 298.15K 
HF Energy-154.368806
Nuclear repulsion energy74.397559
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/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' 3750 3638 8.97      
2 A' 3139 3045 8.73      
3 A' 2959 2870 70.52      
4 A' 1495 1451 1.13      
5 A' 1458 1415 6.49      
6 A' 1416 1373 5.24      
7 A' 1230 1193 53.30      
8 A' 1049 1018 69.71      
9 A' 989 959 50.57      
10 A' 604 586 13.57      
11 A' 372 361 25.70      
12 A" 3251 3153 11.33      
13 A" 2989 2899 70.16      
14 A" 1267 1229 0.24      
15 A" 1154 1120 0.92      
16 A" 803 779 0.13      
17 A" 243 236 110.88      
18 A" 160i 156i 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 14003.7 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13583.6 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/cc-pVDZ
ABC
1.25394 0.32519 0.28803

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.118 -0.368 0.000
C2 0.000 0.534 0.000
C3 1.262 -0.257 0.000
H4 -1.920 0.177 0.000
H5 -0.029 1.191 0.894
H6 -0.029 1.191 -0.894
H7 1.675 -0.640 -0.937
H8 1.675 -0.640 0.937

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.43702.38340.96952.10132.10132.95862.9586
C21.43701.48991.95311.10931.10932.25012.2501
C32.38341.48993.21202.13592.13591.09301.0930
H40.96951.95313.21202.32442.32443.80393.8039
H52.10131.10932.13592.32441.78753.09962.5018
H62.10131.10932.13592.32441.78752.50183.0996
H72.95862.25011.09303.80393.09962.50181.8732
H82.95862.25011.09303.80392.50183.09961.8732

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 109.025 O1 C2 H5 110.564
O1 C2 H6 110.564 C2 O1 H4 106.888
C2 C3 H7 120.409 C2 C3 H8 120.409
C3 C2 H5 109.659 C3 C2 H6 109.659
H5 C2 H6 107.351 H7 C3 H8 117.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.276      
2 C 0.128      
3 C -0.070      
4 H 0.135      
5 H 0.005      
6 H 0.005      
7 H 0.036      
8 H 0.036      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.225 1.416 0.000 1.434
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.773 -2.536 0.000
y -2.536 -19.897 0.000
z 0.000 0.000 -18.779
Traceless
 xyz
x 2.566 -2.536 0.000
y -2.536 -2.121 0.000
z 0.000 0.000 -0.444
Polar
3z2-r2-0.888
x2-y23.125
xy-2.536
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.538 -0.534 0.000
y -0.534 3.419 0.000
z 0.000 0.000 3.580


<r2> (average value of r2) Å2
<r2> 50.644
(<r2>)1/2 7.116

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-154.370964
Energy at 298.15K-154.375556
HF Energy-154.370964
Nuclear repulsion energy74.795667
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/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 3786 3673 20.72      
2 A 3270 3172 5.28      
3 A 3150 3056 4.95      
4 A 2914 2826 74.09      
5 A 2854 2768 77.73      
6 A 1470 1426 10.51      
7 A 1447 1403 3.10      
8 A 1396 1354 0.29      
9 A 1266 1228 70.30      
10 A 1203 1167 5.57      
11 A 1122 1088 54.05      
12 A 1058 1026 16.22      
13 A 950 922 11.79      
14 A 861 835 17.02      
15 A 444 431 22.03      
16 A 400 388 31.04      
17 A 270 262 80.02      
18 A 131 127 26.47      

Unscaled Zero Point Vibrational Energy (zpe) 13996.1 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13576.2 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 B3LYP/cc-pVDZ
ABC
1.33304 0.33407 0.28262

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.110 -0.381 -0.059
C2 -0.011 0.521 0.034
C3 1.251 -0.255 -0.018
H4 -1.914 0.129 0.111
H5 -0.060 1.104 0.985
H6 -0.027 1.274 -0.785
H7 2.199 0.247 -0.218
H8 1.244 -1.307 0.276

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.42482.36440.96702.09712.10663.37212.5521
C21.42481.48241.94431.11701.11242.24142.2309
C32.36441.48243.19042.13842.13561.09191.0920
H40.96701.94433.19042.26962.38154.12793.4734
H52.09711.11702.13842.26961.77872.69962.8320
H62.10661.11242.13562.38151.77872.51673.0667
H73.37212.24141.09194.12792.69962.51671.8898
H82.55212.23091.09203.47342.83203.06671.8898

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 108.824 O1 C2 H5 110.602
O1 C2 H6 111.662 C2 O1 H4 107.212
C2 C3 H7 120.315 C2 C3 H8 119.356
C3 C2 H5 109.913 C3 C2 H6 109.963
H5 C2 H6 105.849 H7 C3 H8 119.835
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.265      
2 C 0.118      
3 C -0.074      
4 H 0.138      
5 H 0.012      
6 H 0.010      
7 H 0.024      
8 H 0.038      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.393 1.566 0.377 1.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.120 -1.638 -0.467
y -1.638 -19.129 -0.333
z -0.467 -0.333 -20.146
Traceless
 xyz
x 3.517 -1.638 -0.467
y -1.638 -0.996 -0.333
z -0.467 -0.333 -2.521
Polar
3z2-r2-5.042
x2-y23.009
xy-1.638
xz-0.467
yz-0.333


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.678 -0.256 -0.152
y -0.256 4.002 -0.100
z -0.152 -0.100 2.893


<r2> (average value of r2) Å2
<r2> 50.422
(<r2>)1/2 7.101