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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-154.008248
Energy at 298.15K-154.013240
HF Energy-153.481197
Nuclear repulsion energy74.239994
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 MP4/6-31G*
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 3755 3669        
2 A 3154 3081        
3 A 3135 3062        
4 A 3106 3034        
5 A 3021 2951        
6 A 1541 1505        
7 A 1517 1482        
8 A 1491 1457        
9 A 1432 1399        
10 A 1318 1287        
11 A 1225 1197        
12 A 1092 1066        
13 A 1069 1044        
14 A 950 928        
15 A 679 663        
16 A 415 405        
17 A 377 368        
18 A 193 189        

Unscaled Zero Point Vibrational Energy (zpe) 14734.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 14394.0 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 MP4/aug-cc-pVDZ
ABC
1.48507 0.31117 0.27243

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.090 0.520 -0.112
C2 1.235 -0.169 0.013
O3 -1.174 -0.346 0.023
H4 -0.233 1.537 0.280
H5 1.296 -1.017 -0.693
H6 2.052 0.539 -0.212
H7 1.397 -0.571 1.036
H8 -1.990 0.174 -0.006

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49911.39431.09952.15002.14412.17261.9338
C21.49912.41642.26701.10521.10371.11113.2435
O31.39432.41642.12122.65883.35352.77300.9674
H41.09952.26702.12123.13212.54122.77042.2422
H52.15001.10522.65883.13211.79501.78873.5622
H62.14411.10373.35352.54121.79501.79424.0630
H72.17261.11112.77302.77041.78871.79423.6212
H81.93383.24350.96742.24223.56224.06303.6212

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 110.373 C1 C2 H6 109.998
C1 C2 H7 111.821 C1 O3 H8 108.583
C2 C1 O3 113.213 C2 C1 H4 120.694
O3 C1 H4 116.047 H5 C2 H6 108.715
H5 C2 H7 107.625 H6 C2 H7 108.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability