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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-153.905110
Energy at 298.15K-153.910166
HF Energy-153.451069
Nuclear repulsion energy74.918800
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 MP3=FULL/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 3835 3598 42.38      
2 A 3197 3000 41.46      
3 A 3181 2984 21.14      
4 A 3150 2956 18.45      
5 A 3068 2879 23.67      
6 A 1556 1460 1.94      
7 A 1532 1438 9.06      
8 A 1514 1421 20.43      
9 A 1451 1361 0.20      
10 A 1341 1258 149.31      
11 A 1249 1172 30.89      
12 A 1105 1037 22.21      
13 A 1079 1013 14.42      
14 A 965 905 8.81      
15 A 679 637 15.19      
16 A 422 396 12.59      
17 A 369 346 148.57      
18 A 194 182 4.23      

Unscaled Zero Point Vibrational Energy (zpe) 14943.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 14021.6 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 MP3=FULL/6-31G*
ABC
1.51627 0.31686 0.27760

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.092 0.515 -0.111
C2 1.225 -0.166 0.012
O3 -1.162 -0.342 0.027
H4 -0.224 1.521 0.288
H5 1.275 -1.014 -0.678
H6 2.036 0.527 -0.226
H7 1.392 -0.555 1.027
H8 -1.980 0.171 -0.032

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48771.37781.09032.12782.13102.15451.9210
C21.48772.39352.24091.09411.09311.09943.2232
O31.37782.39352.10172.62483.32362.75100.9676
H41.09032.24092.10173.09932.52192.73242.2378
H52.12781.09412.62483.09931.77661.76923.5243
H62.13101.09313.32362.52191.77661.77614.0367
H72.15451.09942.75102.73241.76921.77613.6084
H81.92103.22320.96762.23783.52434.03673.6084

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 110.071 C1 C2 H6 110.391
C1 C2 H7 111.898 C1 O3 H8 108.718
C2 C1 O3 113.233 C2 C1 H4 119.953
O3 C1 H4 116.280 H5 C2 H6 108.640
H5 C2 H7 107.525 H6 C2 H7 108.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability