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

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-153.923385
Energy at 298.15K-153.928430
HF Energy-153.450458
Nuclear repulsion energy74.702074
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 MP4=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 3757 3612        
2 A 3155 3034        
3 A 3136 3016        
4 A 3106 2987        
5 A 3021 2905        
6 A 1542 1482        
7 A 1518 1459        
8 A 1493 1435        
9 A 1434 1378        
10 A 1318 1267        
11 A 1227 1180        
12 A 1092 1050        
13 A 1069 1028        
14 A 951 915        
15 A 677 651        
16 A 416 400        
17 A 378 364        
18 A 194 186        

Unscaled Zero Point Vibrational Energy (zpe) 14741.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 14175.2 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 MP4=FULL/6-31G*
ABC
1.50142 0.31581 0.27643

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.090 0.518 -0.114
C2 1.226 -0.167 0.013
O3 -1.165 -0.345 0.026
H4 -0.223 1.525 0.292
H5 1.276 -1.019 -0.677
H6 2.041 0.526 -0.227
H7 1.394 -0.556 1.031
H8 -1.983 0.179 -0.021

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48941.38461.09372.13242.13452.16061.9246
C21.48942.39722.24521.09751.09641.10313.2275
O31.38462.39722.10982.62803.33132.75710.9723
H41.09372.24522.10983.10792.52872.73702.2373
H52.13241.09752.62803.10791.78181.77423.5334
H62.13451.09643.33132.52871.78181.78134.0439
H72.16061.10312.75712.73701.77421.78133.6124
H81.92463.22750.97232.23733.53344.04393.6124

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 110.117 C1 C2 H6 110.347
C1 C2 H7 112.032 C1 O3 H8 108.215
C2 C1 O3 112.995 C2 C1 H4 119.946
O3 C1 H4 116.218 H5 C2 H6 108.614
H5 C2 H7 107.454 H6 C2 H7 108.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability