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

using model chemistry: MP2/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-153.999772
Energy at 298.15K-154.004813
HF Energy-153.474568
Nuclear repulsion energy75.171407
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(2df,p)
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 3896 3680 60.97      
2 A 3215 3037 24.84      
3 A 3197 3020 18.80      
4 A 3163 2988 11.55      
5 A 3074 2903 18.16      
6 A 1526 1441 1.91      
7 A 1501 1418 8.44      
8 A 1480 1398 20.84      
9 A 1412 1334 0.10      
10 A 1302 1230 125.71      
11 A 1238 1170 33.73      
12 A 1080 1020 22.87      
13 A 1049 991 9.88      
14 A 950 897 8.63      
15 A 664 628 14.95      
16 A 411 388 11.00      
17 A 380 359 122.02      
18 A 189 179 3.08      

Unscaled Zero Point Vibrational Energy (zpe) 14864.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 14039.7 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(2df,p)
ABC
1.52170 0.31909 0.27936

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.095 0.514 -0.113
C2 1.221 -0.165 0.013
O3 -1.158 -0.344 0.023
H4 -0.229 1.517 0.283
H5 1.274 -1.015 -0.668
H6 2.030 0.525 -0.229
H7 1.393 -0.547 1.027
H8 -1.964 0.176 -0.003

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48601.37201.08652.12612.12792.15311.9029
C21.48602.38552.23681.09141.08981.09673.2037
O31.37202.38552.09502.61583.31312.74800.9598
H41.08652.23682.09503.09442.51982.72802.2112
H52.12611.09142.61583.09441.77091.76293.5141
H62.12791.08983.31312.51981.77091.76944.0157
H72.15311.09672.74802.72801.76291.76943.5848
H81.90293.20370.95982.21123.51414.01573.5848

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 110.220 C1 C2 H6 110.462
C1 C2 H7 112.080 C1 O3 H8 108.080
C2 C1 O3 113.104 C2 C1 H4 119.999
O3 C1 H4 116.411 H5 C2 H6 108.562
H5 C2 H7 107.352 H6 C2 H7 108.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability