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: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-153.943471
Energy at 298.15K-153.948523
HF Energy-153.464630
Nuclear repulsion energy74.963322
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 CCD/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 3942 3696 38.77      
2 A 3217 3017 50.94      
3 A 3202 3002 16.42      
4 A 3169 2972 23.14      
5 A 3085 2893 26.41      
6 A 1557 1460 1.48      
7 A 1534 1438 6.28      
8 A 1513 1419 20.46      
9 A 1449 1358 1.38      
10 A 1329 1246 139.30      
11 A 1245 1167 28.75      
12 A 1099 1031 23.48      
13 A 1077 1009 15.11      
14 A 961 901 9.54      
15 A 675 633 13.15      
16 A 419 393 10.85      
17 A 364 342 139.72      
18 A 193 181 4.07      

Unscaled Zero Point Vibrational Energy (zpe) 15015.6 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 14078.6 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 CCD/6-31G**
ABC
1.51963 0.31651 0.27732

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.092 0.515 -0.112
C2 1.226 -0.167 0.012
O3 -1.164 -0.342 0.026
H4 -0.223 1.518 0.286
H5 1.278 -1.012 -0.675
H6 2.034 0.524 -0.225
H7 1.392 -0.553 1.024
H8 -1.975 0.170 -0.024

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48961.37891.08632.12732.12932.15271.9163
C21.48962.39622.23881.09021.08921.09533.2192
O31.37892.39622.10012.62673.32232.75190.9609
H41.08632.23882.10013.09392.51842.72762.2320
H52.12731.09022.62673.09391.77011.76323.5217
H62.12931.08923.32232.51841.77011.76944.0299
H72.15271.09532.75192.72761.76321.76943.5999
H81.91633.21920.96092.23203.52174.02993.5999

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 110.132 C1 C2 H6 110.356
C1 C2 H7 111.869 C1 O3 H8 108.648
C2 C1 O3 113.246 C2 C1 H4 119.903
O3 C1 H4 116.331 H5 C2 H6 108.619
H5 C2 H7 107.571 H6 C2 H7 108.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability