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: ROHF/TZVP

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 ROHF/TZVP
 hartrees
Energy at 0K-153.505175
Energy at 298.15K-153.509939
HF Energy-153.505175
Nuclear repulsion energy75.314338
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 ROHF/TZVP
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' 4155 4155 43.60      
2 A' 3277 3277 11.07      
3 A' 3153 3153 74.46      
4 A' 1649 1649 0.69      
5 A' 1607 1607 9.02      
6 A' 1551 1551 5.62      
7 A' 1323 1323 92.78      
8 A' 1152 1152 125.78      
9 A' 1057 1057 4.74      
10 A' 650 650 14.77      
11 A' 406 406 36.38      
12 A" 3383 3383 18.22      
13 A" 3181 3181 68.51      
14 A" 1410 1410 1.23      
15 A" 1272 1272 1.99      
16 A" 866 866 0.97      
17 A" 292 292 153.73      
18 A" 84 84 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 15233.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15233.1 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 ROHF/TZVP
ABC
1.28902 0.33078 0.29312

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.108 -0.344 0.000
C2 0.000 0.533 0.000
C3 1.260 -0.266 0.000
H4 -1.906 0.156 0.000
H5 -0.030 1.171 0.879
H6 -0.030 1.171 -0.879
H7 1.636 -0.672 -0.921
H8 1.636 -0.672 0.921

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41302.36870.94192.05712.05712.91272.9127
C21.41301.49151.94271.08681.08682.23032.2303
C32.36871.49153.19352.12162.12161.07411.0741
H40.94191.94273.19352.30702.30703.75203.7520
H52.05711.08682.12162.30701.75783.06752.4846
H62.05711.08682.12162.30701.75782.48463.0675
H72.91272.23031.07413.75203.06752.48461.8413
H82.91272.23031.07413.75202.48463.06751.8413

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 109.255 O1 C2 H5 110.068
O1 C2 H6 110.068 C2 O1 H4 109.545
C2 C3 H7 119.878 C2 C3 H8 119.878
C3 C2 H5 109.751 C3 C2 H6 109.751
H5 C2 H6 107.932 H7 C3 H8 117.992
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.436      
2 C 0.074      
3 C -0.218      
4 H 0.272      
5 H 0.053      
6 H 0.053      
7 H 0.101      
8 H 0.101      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.229 1.689 0.000 1.705
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.100 -3.094 0.000
y -3.094 -20.194 0.000
z 0.000 0.000 -18.890
Traceless
 xyz
x 2.442 -3.094 0.000
y -3.094 -2.199 0.000
z 0.000 0.000 -0.243
Polar
3z2-r2-0.486
x2-y23.094
xy-3.094
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 50.009
(<r2>)1/2 7.072

Conformer 2 (C1)

Jump to S1C1
Energy calculated at ROHF/TZVP
 hartrees
Energy at 0K-153.505948
Energy at 298.15K-153.510763
HF Energy-153.505948
Nuclear repulsion energy75.524996
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 ROHF/TZVP
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 4170 4170 52.00      
2 A 3397 3397 10.92      
3 A 3285 3285 8.82      
4 A 3141 3141 73.68      
5 A 3089 3089 82.05      
6 A 1638 1638 4.74      
7 A 1596 1596 11.33      
8 A 1543 1543 2.07      
9 A 1376 1376 55.69      
10 A 1346 1346 47.85      
11 A 1208 1208 35.26      
12 A 1145 1145 52.67      
13 A 1042 1042 6.95      
14 A 939 939 16.15      
15 A 484 484 21.52      
16 A 419 419 43.86      
17 A 295 295 132.02      
18 A 162 162 16.17      

Unscaled Zero Point Vibrational Energy (zpe) 15136.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15136.8 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 ROHF/TZVP
ABC
1.36625 0.33696 0.28631

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 -1.097 -0.378 -0.056
C2 -0.019 0.520 0.037
C3 1.250 -0.249 -0.021
H4 -1.899 0.089 0.095
H5 -0.087 1.082 0.970
H6 -0.061 1.244 -0.774
H7 2.176 0.257 -0.214
H8 1.262 -1.278 0.279

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.40662.35140.94002.05102.05453.33822.5470
C21.40661.48531.93001.09151.08772.22512.2207
C32.35141.48533.16972.13142.12491.07261.0716
H40.94001.93003.16972.24462.33854.09053.4487
H52.05101.09152.13142.24461.75182.68422.8046
H62.05451.08772.12492.33851.75182.50853.0360
H73.33822.22511.07264.09052.68422.50851.8530
H82.54702.22071.07163.44872.80463.03601.8530

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 108.766 O1 C2 H5 109.733
O1 C2 H6 110.251 C2 O1 H4 109.041
C2 C3 H7 120.028 C2 C3 H8 119.703
C3 C2 H5 110.686 C3 C2 H6 110.394
H5 C2 H6 107.003 H7 C3 H8 119.586
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.437      
2 C 0.077      
3 C -0.239      
4 H 0.271      
5 H 0.058      
6 H 0.060      
7 H 0.096      
8 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.204 1.887 0.472 1.956
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.032 -1.988 -0.355
y -1.988 -19.580 -0.522
z -0.355 -0.522 -20.365
Traceless
 xyz
x 3.940 -1.988 -0.355
y -1.988 -1.381 -0.522
z -0.355 -0.522 -2.559
Polar
3z2-r2-5.119
x2-y23.547
xy-1.988
xz-0.355
yz-0.522


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


<r2> (average value of r2) Å2
<r2> 50.003
(<r2>)1/2 7.071