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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-153.952092
Energy at 298.15K-153.957157
HF Energy-153.464809
Nuclear repulsion energy75.112322
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 3972 3972 41.32      
2 A 3240 3240 44.59      
3 A 3222 3222 21.38      
4 A 3192 3192 21.73      
5 A 3107 3107 25.33      
6 A 1563 1563 1.69      
7 A 1539 1539 6.85      
8 A 1520 1520 21.77      
9 A 1453 1453 0.99      
10 A 1335 1335 143.82      
11 A 1252 1252 27.58      
12 A 1103 1103 23.57      
13 A 1080 1080 15.15      
14 A 966 966 9.28      
15 A 680 680 13.42      
16 A 422 422 10.97      
17 A 367 367 140.86      
18 A 195 195 3.99      

Unscaled Zero Point Vibrational Energy (zpe) 15103.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15103.0 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
1.52702 0.31760 0.27834

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 0.514 -0.112
C2 1.224 -0.166 0.012
O3 -1.162 -0.341 0.026
H4 -0.222 1.514 0.286
H5 1.275 -1.010 -0.672
H6 2.030 0.523 -0.225
H7 1.390 -0.551 1.022
H8 -1.972 0.169 -0.022

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48711.37591.08412.12302.12522.14851.9127
C21.48712.39222.23411.08781.08671.09283.2137
O31.37592.39222.09552.62193.31592.74740.9588
H41.08412.23412.09553.08742.51292.72132.2278
H52.12301.08782.62193.08741.76631.75933.5153
H62.12521.08673.31592.51291.76631.76554.0223
H72.14851.09282.74742.72131.75931.76553.5933
H81.91273.21370.95882.22783.51534.02233.5933

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 110.113 C1 C2 H6 110.353
C1 C2 H7 111.866 C1 O3 H8 108.711
C2 C1 O3 113.295 C2 C1 H4 119.842
O3 C1 H4 116.326 H5 C2 H6 108.637
H5 C2 H7 107.568 H6 C2 H7 108.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability