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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-153.853084
Energy at 298.15K-153.858159
HF Energy-153.451485
Nuclear repulsion energy75.065331
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 CID/6-31G*
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 3914 3616 50.37      
2 A 3236 2989 52.55      
3 A 3221 2975 14.54      
4 A 3189 2946 20.80      
5 A 3109 2871 25.21      
6 A 1579 1458 1.78      
7 A 1556 1437 8.26      
8 A 1536 1418 21.03      
9 A 1473 1360 0.47      
10 A 1359 1255 156.41      
11 A 1264 1168 29.86      
12 A 1119 1034 22.49      
13 A 1095 1012 15.56      
14 A 976 902 8.68      
15 A 691 638 14.36      
16 A 426 394 12.22      
17 A 366 338 151.48      
18 A 196 181 4.56      

Unscaled Zero Point Vibrational Energy (zpe) 15151.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 13995.3 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 CID/6-31G*
ABC
1.52444 0.31758 0.27836

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.093 0.514 -0.112
C2 1.224 -0.166 0.012
O3 -1.160 -0.341 0.028
H4 -0.225 1.515 0.290
H5 1.277 -1.010 -0.677
H6 2.033 0.526 -0.223
H7 1.388 -0.555 1.023
H8 -1.977 0.164 -0.036

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48721.37471.08672.12582.12872.15041.9183
C21.48722.39092.23661.09091.09001.09603.2187
O31.37472.39092.09482.62433.31832.74470.9624
H41.08672.23662.09483.09312.51752.72462.2368
H52.12581.09092.62433.09311.77121.76413.5188
H62.12871.09003.31832.51751.77121.77064.0309
H72.15041.09602.74472.72461.76411.77063.6009
H81.91833.21870.96242.23683.51884.03093.6009

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 110.141 C1 C2 H6 110.422
C1 C2 H7 111.816 C1 O3 H8 109.057
C2 C1 O3 113.264 C2 C1 H4 119.862
O3 C1 H4 116.168 H5 C2 H6 108.612
H5 C2 H7 107.548 H6 C2 H7 108.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability