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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-153.696781
Energy at 298.15K-153.701775
HF Energy-153.389330
Nuclear repulsion energy73.813244
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 3730 3730 16.53      
2 A 3158 3158 57.58      
3 A 3133 3133 8.83      
4 A 3096 3096 24.55      
5 A 3020 3020 26.24      
6 A 1562 1562 2.93      
7 A 1538 1538 7.15      
8 A 1498 1498 18.17      
9 A 1465 1465 2.10      
10 A 1308 1308 95.39      
11 A 1192 1192 52.74      
12 A 1105 1105 15.57      
13 A 1084 1084 42.52      
14 A 938 938 14.49      
15 A 641 641 15.09      
16 A 414 414 16.23      
17 A 359 359 196.53      
18 A 179 179 5.63      

Unscaled Zero Point Vibrational Energy (zpe) 14708.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14708.7 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 MP3=FULL/6-31G
ABC
1.47887 0.30651 0.26834

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 -0.077 0.529 -0.102
C2 1.242 -0.177 0.010
O3 -1.188 -0.339 0.028
H4 -0.204 1.549 0.272
H5 1.270 -1.031 -0.682
H6 2.061 0.510 -0.244
H7 1.420 -0.566 1.029
H8 -2.033 0.136 -0.054

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.50041.41501.09352.14102.14332.17241.9954
C21.50042.43502.26641.09951.09911.10483.2906
O31.41502.43502.14212.65023.36892.80230.9732
H41.09352.26642.14213.12022.54452.77162.3339
H52.14101.09952.65023.12021.78701.77913.5591
H62.14331.09913.36892.54451.78701.78584.1157
H72.17241.10482.80232.77161.77911.78583.6864
H81.99543.29060.97322.33393.55914.11573.6864

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 109.918 C1 C2 H6 110.117
C1 C2 H7 112.108 C1 O3 H8 112.014
C2 C1 O3 113.248 C2 C1 H4 120.990
O3 C1 H4 116.704 H5 C2 H6 108.733
H5 C2 H7 107.622 H6 C2 H7 108.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability