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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-153.914473
Energy at 298.15K-153.919557
HF Energy-153.487042
Nuclear repulsion energy75.243840
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 CID/6-311G*
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 4003 3719 40.87      
2 A 3215 2987 58.12      
3 A 3200 2973 11.74      
4 A 3165 2941 22.64      
5 A 3083 2865 31.71      
6 A 1563 1452 3.14      
7 A 1538 1429 14.39      
8 A 1528 1420 14.41      
9 A 1461 1358 1.45      
10 A 1367 1270 174.73      
11 A 1261 1172 29.44      
12 A 1116 1037 24.81      
13 A 1084 1007 10.77      
14 A 971 902 8.01      
15 A 673 626 14.82      
16 A 428 398 13.92      
17 A 377 350 162.34      
18 A 192 178 4.94      

Unscaled Zero Point Vibrational Energy (zpe) 15112.6 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 14041.1 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 CID/6-311G*
ABC
1.53711 0.31804 0.27904

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.096 0.511 -0.112
C2 1.224 -0.165 0.012
O3 -1.159 -0.339 0.026
H4 -0.231 1.513 0.284
H5 1.279 -1.012 -0.670
H6 2.031 0.526 -0.227
H7 1.390 -0.547 1.025
H8 -1.971 0.154 -0.024

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48791.36761.08602.12642.13042.14901.9105
C21.48792.38952.23701.08961.08861.09523.2110
O31.36762.38952.08732.62363.31502.74570.9509
H41.08602.23702.08733.09302.52042.72352.2292
H52.12641.08962.62363.09301.76851.76163.5128
H62.13041.08863.31502.52041.76851.76864.0244
H72.14901.09522.74572.72351.76161.76863.5898
H81.91053.21100.95092.22923.51284.02443.5898

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 110.217 C1 C2 H6 110.599
C1 C2 H7 111.703 C1 O3 H8 109.662
C2 C1 O3 113.543 C2 C1 H4 119.899
O3 C1 H4 116.097 H5 C2 H6 108.561
H5 C2 H7 107.472 H6 C2 H7 108.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability