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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-153.913205
Energy at 298.15K-153.918289
HF Energy-153.464445
Nuclear repulsion energy75.041465
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 MP2/6-31G**
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 3907 3659 46.37      
2 A 3239 3034 31.37      
3 A 3215 3011 32.41      
4 A 3191 2989 18.89      
5 A 3099 2903 22.93      
6 A 1556 1457 1.39      
7 A 1531 1434 7.01      
8 A 1505 1409 23.20      
9 A 1440 1349 1.14      
10 A 1312 1229 120.94      
11 A 1241 1163 39.35      
12 A 1096 1027 20.16      
13 A 1077 1008 21.39      
14 A 962 901 10.47      
15 A 693 649 13.60      
16 A 421 394 11.67      
17 A 379 355 139.27      
18 A 199 187 3.91      

Unscaled Zero Point Vibrational Energy (zpe) 15032.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 14077.4 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 MP2/6-31G**
ABC
1.51457 0.31826 0.27857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.090 0.517 -0.115
C2 1.222 -0.167 0.013
O3 -1.161 -0.343 0.025
H4 -0.220 1.515 0.293
H5 1.270 -1.015 -0.669
H6 2.032 0.518 -0.227
H7 1.387 -0.549 1.026
H8 -1.972 0.176 -0.014

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48551.38041.08582.12242.12502.14941.9150
C21.48552.38892.23311.08921.08821.09443.2121
O31.38042.38892.09992.61543.31622.74470.9637
H41.08582.23312.09993.08972.51662.71612.2268
H52.12241.08922.61543.08971.76851.76143.5149
H62.12501.08823.31622.51661.76851.76764.0239
H72.14941.09442.74472.71611.76141.76763.5900
H81.91503.21210.96372.22683.51494.02393.5900

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 110.093 C1 C2 H6 110.360
C1 C2 H7 111.953 C1 O3 H8 108.252
C2 C1 O3 112.887 C2 C1 H4 119.759
O3 C1 H4 116.232 H5 C2 H6 108.625
H5 C2 H7 107.540 H6 C2 H7 108.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability