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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-153.911760
Energy at 298.15K-153.916803
HF Energy-153.450387
Nuclear repulsion energy74.643867
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 MP4/6-31G*
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 3755 3586        
2 A 3154 3011        
3 A 3135 2993        
4 A 3106 2965        
5 A 3021 2884        
6 A 1541 1471        
7 A 1517 1449        
8 A 1491 1424        
9 A 1432 1367        
10 A 1318 1258        
11 A 1225 1170        
12 A 1092 1042        
13 A 1069 1020        
14 A 950 907        
15 A 679 648        
16 A 415 396        
17 A 377 360        
18 A 193 185        

Unscaled Zero Point Vibrational Energy (zpe) 14734.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 14068.3 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 MP4/6-31G*
ABC
1.49884 0.31526 0.27595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.518 -0.114
C2 1.227 -0.168 0.013
O3 -1.166 -0.345 0.026
H4 -0.223 1.525 0.293
H5 1.277 -1.021 -0.677
H6 2.042 0.525 -0.228
H7 1.395 -0.555 1.032
H8 -1.983 0.179 -0.020

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49111.38601.09412.13382.13582.16201.9253
C21.49112.39952.24671.09781.09671.10343.2295
O31.38602.39952.11112.62963.33372.75940.9725
H41.09412.24672.11113.10962.53042.73732.2378
H52.13381.09782.62963.10961.78261.77503.5352
H62.13581.09673.33372.53041.78261.78194.0458
H72.16201.10342.75942.73731.77501.78193.6141
H81.92533.22950.97252.23783.53524.04583.6141

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 110.098 C1 C2 H6 110.318
C1 C2 H7 112.018 C1 O3 H8 108.153
C2 C1 O3 112.974 C2 C1 H4 119.918
O3 C1 H4 116.192 H5 C2 H6 108.639
H5 C2 H7 107.488 H6 C2 H7 108.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability