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

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-152.921211
Energy at 298.15K-152.926177
HF Energy-152.598126
Nuclear repulsion energy73.491216
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/3-21G
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 3492 3418        
2 A 3114 3048        
3 A 3090 3024        
4 A 3071 3006        
5 A 2995 2932        
6 A 1576 1543        
7 A 1555 1522        
8 A 1475 1444        
9 A 1459 1428        
10 A 1297 1270        
11 A 1167 1143        
12 A 1101 1078        
13 A 1046 1024        
14 A 906 887        
15 A 669 655        
16 A 394 385        
17 A 360 352        
18 A 171 167        

Unscaled Zero Point Vibrational Energy (zpe) 14469.3 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 14162.5 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/3-21G
ABC
1.45026 0.30553 0.26690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.080 0.536 -0.109
C2 1.245 -0.179 0.011
O3 -1.190 -0.347 0.029
H4 -0.185 1.547 0.295
H5 1.240 -1.064 -0.639
H6 2.061 0.489 -0.297
H7 1.441 -0.518 1.044
H8 -2.028 0.181 -0.044

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51021.42501.09452.14092.14962.18011.9813
C21.51022.44092.25921.09861.09831.10413.2933
O31.42502.44092.16122.62043.37242.82520.9931
H41.09452.25922.16123.11812.55222.73252.3198
H52.14091.09862.62043.11811.78921.78083.5477
H62.14961.09833.37242.55221.78921.78744.1084
H72.18011.10412.82522.73251.78081.78743.7020
H81.98133.29330.99312.31983.54774.10843.7020

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 109.282 C1 C2 H6 109.983
C1 C2 H7 112.065 C1 O3 H8 108.729
C2 C1 O3 112.490 C2 C1 H4 119.445
O3 C1 H4 117.536 H5 C2 H6 109.060
H5 C2 H7 107.890 H6 C2 H7 108.495
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability