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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-153.913549
Energy at 298.15K-153.918577
HF Energy-153.450311
Nuclear repulsion energy74.611754
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 CCSD(T)/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 3745 3603        
2 A 3142 3023        
3 A 3125 3006        
4 A 3093 2975        
5 A 3007 2894        
6 A 1537 1479        
7 A 1514 1456        
8 A 1490 1433        
9 A 1431 1377        
10 A 1319 1269        
11 A 1224 1178        
12 A 1089 1048        
13 A 1065 1025        
14 A 948 912        
15 A 669 644        
16 A 413 398        
17 A 373 359        
18 A 191 184        

Unscaled Zero Point Vibrational Energy (zpe) 14687.6 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 14131.0 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 CCSD(T)/6-31G*
ABC
1.49859 0.31490 0.27564

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.518 -0.113
C2 1.228 -0.168 0.013
O3 -1.166 -0.345 0.026
H4 -0.224 1.527 0.290
H5 1.279 -1.018 -0.680
H6 2.043 0.528 -0.225
H7 1.395 -0.560 1.031
H8 -1.985 0.179 -0.020

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49151.38631.09442.13502.13652.16321.9264
C21.49152.40102.24871.09831.09721.10413.2314
O31.38632.40102.11212.63323.33532.76020.9729
H41.09442.24872.11213.11112.53062.74342.2385
H52.13501.09832.63323.11111.78311.77573.5388
H62.13651.09723.33532.53061.78311.78304.0478
H72.16321.10412.76022.74341.77571.78303.6161
H81.92643.23140.97292.23853.53884.04783.6161

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 110.127 C1 C2 H6 110.311
C1 C2 H7 112.035 C1 O3 H8 108.198
C2 C1 O3 113.032 C2 C1 H4 120.037
O3 C1 H4 116.237 H5 C2 H6 108.612
H5 C2 H7 107.461 H6 C2 H7 108.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability