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All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-154.096534
Energy at 298.15K-154.101523
HF Energy-153.514251
Nuclear repulsion energy74.863029
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 CCSD(T)=FULL/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3853 3684        
2 A 3151 3012        
3 A 3131 2994        
4 A 3087 2951        
5 A 2998 2866        
6 A 1507 1441        
7 A 1477 1412        
8 A 1471 1406        
9 A 1413 1351        
10 A 1300 1243        
11 A 1216 1163        
12 A 1073 1026        
13 A 1049 1003        
14 A 936 894        
15 A 645 616        
16 A 416 398        
17 A 345 330        
18 A 184 176        

Unscaled Zero Point Vibrational Energy (zpe) 14625.7 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 13982.1 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 CCSD(T)=FULL/TZVP
ABC
1.52374 0.31502 0.27634

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.511 -0.111
C2 1.228 -0.166 0.014
O3 -1.168 -0.343 0.022
H4 -0.228 1.518 0.275
H5 1.284 -1.019 -0.668
H6 2.032 0.530 -0.234
H7 1.402 -0.541 1.032
H8 -1.973 0.186 0.001

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48801.38101.08742.13082.12672.15471.9129
C21.48802.40282.24181.09291.09171.09933.2203
O31.38102.40282.10032.63523.32692.76840.9631
H41.08742.24182.10033.10032.51882.73292.2124
H52.13081.09292.63523.10031.77391.76983.5359
H62.12671.09173.32692.51881.77391.77414.0264
H72.15471.09932.76842.73291.76981.77413.6030
H81.91293.22030.96312.21243.53594.02643.6030

picture of 1-hydroxy-ethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 110.361 C1 C2 H6 110.098
C1 C2 H7 111.898 C1 O3 H8 108.055
C2 C1 O3 113.699 C2 C1 H4 120.221
O3 C1 H4 116.104 H5 C2 H6 108.579
H5 C2 H7 107.665 H6 C2 H7 108.135
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability