return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/CEP-121G

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 HF/CEP-121G
 hartrees
Energy at 0K-29.465049
Energy at 298.15K-29.469808
HF Energy-29.465049
Nuclear repulsion energy43.620663
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 HF/CEP-121G
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' 4021 3669 14.58      
2 A' 3248 2964 16.30      
3 A' 3164 2887 83.05      
4 A' 1663 1518 0.67      
5 A' 1589 1450 7.52      
6 A' 1539 1405 6.30      
7 A' 1291 1178 75.80      
8 A' 1126 1027 118.80      
9 A' 1034 944 32.71      
10 A' 659 601 20.30      
11 A' 400 365 40.42      
12 A" 3376 3080 35.14      
13 A" 3218 2937 74.98      
14 A" 1393 1271 1.26      
15 A" 1259 1149 2.69      
16 A" 871 795 0.48      
17 A" 281 256 218.75      
18 A" 89 82 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15110.5 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 13788.3 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 HF/CEP-121G
ABC
1.23650 0.32261 0.28431

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.115 -0.383 0.000
C2 0.000 0.556 0.000
C3 1.280 -0.236 0.000
H4 -1.963 0.052 0.000
H5 -0.060 1.186 0.883
H6 -0.060 1.186 -0.883
H7 1.659 -0.639 -0.925
H8 1.659 -0.639 0.925

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.45712.39920.95372.08712.08712.93502.9350
C21.45711.50512.02671.08701.08702.24402.2440
C32.39921.50513.25612.14442.14441.07771.0777
H40.95372.02673.25612.38552.38553.80193.8019
H52.08711.08702.14442.38551.76653.09132.5076
H62.08711.08702.14442.38551.76652.50763.0913
H72.93502.24401.07773.80193.09132.50761.8498
H82.93502.24401.07773.80192.50763.09131.8498

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 108.169 O1 C2 H5 109.381
O1 C2 H6 109.381 C2 O1 H4 112.759
C2 C3 H7 119.721 C2 C3 H8 119.721
C3 C2 H5 110.600 C3 C2 H6 110.600
H5 C2 H6 108.690 H7 C3 H8 118.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.606      
2 C -0.050      
3 C -0.221      
4 H 0.365      
5 H 0.118      
6 H 0.118      
7 H 0.138      
8 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.231 2.084 0.000 2.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.690 -3.309 0.000
y -3.309 -20.663 0.000
z 0.000 0.000 -18.956
Traceless
 xyz
x 3.119 -3.309 0.000
y -3.309 -2.840 0.000
z 0.000 0.000 -0.279
Polar
3z2-r2-0.559
x2-y23.973
xy-3.309
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.141 -0.311 0.000
y -0.311 3.278 0.000
z 0.000 0.000 3.351


<r2> (average value of r2) Å2
<r2> 44.341
(<r2>)1/2 6.659

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-29.465616
Energy at 298.15K-29.470160
HF Energy-29.465616
Nuclear repulsion energy43.751225
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 HF/CEP-121G
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 4044 3691 19.32      
2 A 3397 3100 16.41      
3 A 3257 2972 16.11      
4 A 3158 2881 90.58      
5 A 3113 2841 83.85      
6 A 1654 1509 3.41      
7 A 1574 1436 12.54      
8 A 1526 1393 1.74      
9 A 1331 1214 50.73      
10 A 1319 1204 39.74      
11 A 1179 1076 57.06      
12 A 1117 1019 35.05      
13 A 1050 958 8.06      
14 A 941 858 24.72      
15 A 451 411 14.62      
16 A 350 320 124.83      
17 A 286 261 139.42      
18 A 68 62 30.07      

Unscaled Zero Point Vibrational Energy (zpe) 14907.2 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 13602.8 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 HF/CEP-121G
ABC
1.31071 0.33002 0.27748

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.117 -0.376 -0.020
C2 -0.002 0.545 0.017
C3 1.265 -0.265 -0.014
H4 -1.964 0.058 0.013
H5 -0.056 1.151 0.923
H6 -0.049 1.222 -0.836
H7 2.220 0.229 -0.081
H8 1.211 -1.331 0.121

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.44612.38410.95222.08512.08813.39192.5199
C21.44611.50402.02111.09181.09032.24692.2361
C32.38411.50403.24482.15152.14761.07781.0754
H40.95222.02113.24482.38012.39684.18863.4668
H52.08511.09182.15152.38011.76082.65312.8999
H62.08811.09032.14762.39681.76082.58933.0031
H73.39192.24691.07784.18862.65312.58931.8687
H82.51992.23611.07543.46682.89993.00311.8687

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 107.812 O1 C2 H5 109.704
O1 C2 H6 110.039 C2 O1 H4 113.253
C2 C3 H7 120.079 C2 C3 H8 119.264
C3 C2 H5 110.957 C3 C2 H6 110.739
H5 C2 H6 107.596 H7 C3 H8 120.423
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.614      
2 C -0.047      
3 C -0.253      
4 H 0.367      
5 H 0.127      
6 H 0.128      
7 H 0.130      
8 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.161 2.267 0.210 2.282
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.761 -2.300 -0.133
y -2.300 -19.670 -0.252
z -0.133 -0.252 -20.607
Traceless
 xyz
x 4.377 -2.300 -0.133
y -2.300 -1.485 -0.252
z -0.133 -0.252 -2.892
Polar
3z2-r2-5.783
x2-y23.908
xy-2.300
xz-0.133
yz-0.252


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.191 -0.073 -0.037
y -0.073 3.641 -0.042
z -0.037 -0.042 2.783


<r2> (average value of r2) Å2
<r2> 44.345
(<r2>)1/2 6.659