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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-154.134443
Energy at 298.15K-154.139436
HF Energy-153.518270
Nuclear repulsion energy74.950735
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)/cc-pVTZ
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 3860 3762        
2 A 3145 3066        
3 A 3122 3044        
4 A 3073 2996        
5 A 2988 2913        
6 A 1499 1462        
7 A 1476 1439        
8 A 1463 1426        
9 A 1394 1359        
10 A 1290 1258        
11 A 1216 1186        
12 A 1068 1041        
13 A 1032 1006        
14 A 934 910        
15 A 615 600        
16 A 407 397        
17 A 367 358        
18 A 187 183        

Unscaled Zero Point Vibrational Energy (zpe) 14569.0 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 14201.8 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 CCSD(T)/cc-pVTZ
ABC
1.52583 0.31584 0.27683

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.092 0.511 -0.107
C2 1.227 -0.165 0.013
O3 -1.166 -0.343 0.021
H4 -0.231 1.522 0.264
H5 1.290 -1.005 -0.682
H6 2.032 0.535 -0.214
H7 1.395 -0.562 1.024
H8 -1.970 0.182 0.008

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48741.37791.08602.13092.12742.15431.9100
C21.48742.39982.24411.09251.09061.09853.2162
O31.37792.39982.10072.63903.32482.75870.9606
H41.08602.24412.10073.09792.51522.75032.2107
H52.13091.09252.63903.09791.77251.76563.5376
H62.12741.09063.32482.51521.77251.77224.0241
H72.15431.09852.75872.75031.76561.77223.5928
H81.91003.21620.96062.21073.53764.02413.5928

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 110.437 C1 C2 H6 110.268
C1 C2 H7 111.956 C1 O3 H8 108.199
C2 C1 O3 113.699 C2 C1 H4 120.591
O3 C1 H4 116.486 H5 C2 H6 108.568
H5 C2 H7 107.383 H6 C2 H7 108.111
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability