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: MP4/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-154.148565
Energy at 298.15K-154.153542
HF Energy-153.521057
Nuclear repulsion energy74.881262
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/aug-cc-pVTZ
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 3822 3720        
2 A 3153 3069        
3 A 3125 3041        
4 A 3074 2992        
5 A 2990 2910        
6 A 1501 1460        
7 A 1480 1440        
8 A 1452 1413        
9 A 1394 1357        
10 A 1276 1242        
11 A 1203 1170        
12 A 1065 1037        
13 A 1031 1004        
14 A 930 905        
15 A 601 585        
16 A 407 396        
17 A 371 361        
18 A 181 176        

Unscaled Zero Point Vibrational Energy (zpe) 14528.3 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 14138.9 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-pVTZ
ABC
1.51974 0.31577 0.27657

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.090 0.513 -0.106
C2 1.227 -0.166 0.013
O3 -1.166 -0.343 0.021
H4 -0.234 1.525 0.261
H5 1.294 -0.997 -0.695
H6 2.034 0.537 -0.197
H7 1.384 -0.578 1.020
H8 -1.977 0.176 0.005

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48681.38131.08592.13112.12632.15211.9204
C21.48682.39962.24871.09321.09121.09903.2225
O31.38132.39962.10192.64383.32642.74910.9633
H41.08592.24872.10193.09952.51602.75972.2192
H52.13111.09322.64383.09951.77441.76763.5448
H62.12631.09123.32642.51601.77441.77394.0328
H72.15211.09902.74912.75971.76761.77393.5912
H81.92043.22250.96332.21923.54484.03283.5912

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 110.454 C1 C2 H6 110.193
C1 C2 H7 111.790 C1 O3 H8 108.674
C2 C1 O3 113.531 C2 C1 H4 121.076
O3 C1 H4 116.339 H5 C2 H6 108.647
H5 C2 H7 107.472 H6 C2 H7 108.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability