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

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
 hartrees
Energy at 0K-153.422887
Energy at 298.15K 
HF Energy-153.422887
Nuclear repulsion energy74.018398
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 B1B95/3-21G
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' 3501 3350 2.39      
2 A' 3184 3046 7.90      
3 A' 3022 2891 50.99      
4 A' 1586 1518 1.54      
5 A' 1507 1442 1.54      
6 A' 1458 1395 3.37      
7 A' 1256 1202 45.72      
8 A' 1025 981 20.30      
9 A' 953 912 67.42      
10 A' 628 601 30.28      
11 A' 350 335 34.83      
12 A" 3296 3153 11.89      
13 A" 3054 2922 59.95      
14 A" 1315 1258 0.06      
15 A" 1169 1118 0.52      
16 A" 842 806 0.02      
17 A" 252 241 148.33      
18 A" 135i 129i 1.31      

Unscaled Zero Point Vibrational Energy (zpe) 14131.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13519.9 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 B1B95/3-21G
ABC
1.21012 0.32664 0.28626

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.110 -0.410 0.000
C2 0.000 0.556 0.000
C3 1.266 -0.223 0.000
H4 -1.948 0.121 0.000
H5 -0.038 1.201 0.887
H6 -0.038 1.201 -0.887
H7 1.653 -0.621 -0.929
H8 1.653 -0.621 0.929

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.47142.38300.99252.12882.12882.92212.9221
C21.47141.48651.99611.09781.09782.23142.2314
C32.38301.48653.23242.12532.12531.08181.0818
H40.99251.99613.23242.36672.36673.79203.7920
H52.12881.09782.12532.36671.77473.07852.4863
H62.12881.09782.12532.36671.77472.48633.0785
H72.92212.23141.08183.79203.07852.48631.8571
H82.92212.23141.08183.79202.48633.07851.8571

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 107.346 O1 C2 H5 111.075
O1 C2 H6 111.075 C2 O1 H4 106.598
C2 C3 H7 119.827 C2 C3 H8 119.827
C3 C2 H5 109.738 C3 C2 H6 109.738
H5 C2 H6 107.869 H7 C3 H8 118.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.553      
2 C -0.249      
3 C -0.360      
4 H 0.340      
5 H 0.198      
6 H 0.198      
7 H 0.213      
8 H 0.213      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.215 1.654 0.000 1.668
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.160 -2.922 0.000
y -2.922 -19.864 0.000
z 0.000 0.000 -18.501
Traceless
 xyz
x 3.023 -2.922 0.000
y -2.922 -2.534 0.000
z 0.000 0.000 -0.489
Polar
3z2-r2-0.978
x2-y23.705
xy-2.922
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.064 -0.532 0.000
y -0.532 2.870 0.000
z 0.000 0.000 3.054


<r2> (average value of r2) Å2
<r2> 50.551
(<r2>)1/2 7.110

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-153.424879
Energy at 298.15K-153.429410
HF Energy-153.424879
Nuclear repulsion energy74.458601
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 B1B95/3-21G
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 3556 3402 0.73      
2 A 3325 3181 4.09      
3 A 3201 3062 4.71      
4 A 2968 2840 61.07      
5 A 2920 2794 61.61      
6 A 1560 1492 4.66      
7 A 1475 1411 4.93      
8 A 1453 1390 0.18      
9 A 1280 1225 56.21      
10 A 1219 1166 2.08      
11 A 1099 1051 20.21      
12 A 1054 1008 36.39      
13 A 974 932 6.08      
14 A 876 838 19.45      
15 A 419 401 30.21      
16 A 389 372 79.34      
17 A 284 272 98.66      
18 A 100 96 29.04      

Unscaled Zero Point Vibrational Energy (zpe) 14075.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 13466.1 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 B1B95/3-21G
ABC
1.28914 0.33609 0.28135

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.117 -0.377 -0.056
C2 0.004 0.536 0.032
C3 1.243 -0.269 -0.015
H4 -1.946 0.129 0.106
H5 -0.016 1.122 0.972
H6 0.021 1.278 -0.784
H7 2.195 0.201 -0.217
H8 1.200 -1.310 0.271

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44822.36300.98512.12552.13683.36622.5187
C21.44821.47851.99351.10861.10332.23092.2120
C32.36301.47853.21652.12052.11641.08101.0799
H40.98511.99353.21652.33712.44634.15493.4634
H52.12551.10862.12052.33711.76382.67482.8078
H62.13681.10332.11642.44631.76382.49163.0330
H73.36622.23091.08104.15492.67482.49161.8738
H82.51872.21201.07993.46342.80783.03301.8738

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 107.676 O1 C2 H5 111.778
O1 C2 H6 113.055 C2 O1 H4 108.515
C2 C3 H7 120.497 C2 C3 H8 118.847
C3 C2 H5 109.265 C3 C2 H6 109.252
H5 C2 H6 105.763 H7 C3 H8 120.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.570      
2 C -0.224      
3 C -0.385      
4 H 0.347      
5 H 0.201      
6 H 0.202      
7 H 0.198      
8 H 0.230      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.315 1.853 0.346 1.911
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.425 -1.971 -0.372
y -1.971 -18.792 -0.334
z -0.372 -0.334 -20.147
Traceless
 xyz
x 4.045 -1.971 -0.372
y -1.971 -1.006 -0.334
z -0.372 -0.334 -3.039
Polar
3z2-r2-6.078
x2-y23.367
xy-1.971
xz-0.372
yz-0.334


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.217 -0.196 -0.148
y -0.196 3.483 -0.088
z -0.148 -0.088 2.236


<r2> (average value of r2) Å2
<r2> 50.281
(<r2>)1/2 7.091