return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-153.951252
Energy at 298.15K-153.956288
HF Energy-153.471097
Nuclear repulsion energy74.971536
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 MP3/6-31+G**
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 3965 3689 56.81      
2 A 3235 3010 52.52      
3 A 3219 2995 4.04      
4 A 3178 2958 17.56      
5 A 3093 2878 28.07      
6 A 1545 1438 1.87      
7 A 1520 1414 9.56      
8 A 1504 1399 23.78      
9 A 1441 1341 1.68      
10 A 1317 1225 131.17      
11 A 1238 1152 41.99      
12 A 1093 1017 27.08      
13 A 1071 996 12.18      
14 A 959 893 11.00      
15 A 670 624 14.85      
16 A 423 393 11.05      
17 A 353 328 147.25      
18 A 191 178 6.62      

Unscaled Zero Point Vibrational Energy (zpe) 15006.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 13963.6 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 MP3/6-31+G**
ABC
1.52387 0.31620 0.27722

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.090 0.515 -0.112
C2 1.227 -0.168 0.013
O3 -1.164 -0.340 0.025
H4 -0.226 1.515 0.283
H5 1.282 -1.007 -0.679
H6 2.033 0.526 -0.216
H7 1.386 -0.558 1.023
H8 -1.982 0.161 -0.019

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48851.37971.08442.12652.12602.14861.9265
C21.48852.39722.24001.08931.08841.09483.2254
O31.37972.39722.09522.63183.32162.74680.9601
H41.08442.24002.09523.09302.51662.72832.2374
H52.12651.08932.63183.09301.76941.76383.5292
H62.12601.08843.32162.51661.76941.76934.0363
H72.14861.09482.74682.72831.76381.76933.5974
H81.92653.22540.96012.23743.52924.03633.5974

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 110.207 C1 C2 H6 110.219
C1 C2 H7 111.646 C1 O3 H8 109.542
C2 C1 O3 113.345 C2 C1 H4 120.252
O3 C1 H4 115.972 H5 C2 H6 108.682
H5 C2 H7 107.719 H6 C2 H7 108.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability