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

using model chemistry: QCISD(T)=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-153.985699
Energy at 298.15K-153.990707
HF Energy-153.470618
Nuclear repulsion energy74.769080
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 QCISD(T)=FULL/6-31+G**
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 3877 3877        
2 A 3190 3190        
3 A 3175 3175        
4 A 3132 3132        
5 A 3041 3041        
6 A 1530 1530        
7 A 1506 1506        
8 A 1481 1481        
9 A 1424 1424        
10 A 1293 1293        
11 A 1213 1213        
12 A 1078 1078        
13 A 1059 1059        
14 A 944 944        
15 A 657 657        
16 A 415 415        
17 A 356 356        
18 A 188 188        

Unscaled Zero Point Vibrational Energy (zpe) 14778.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14778.3 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 QCISD(T)=FULL/6-31+G**
ABC
1.51113 0.31510 0.27602

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.088 0.518 -0.113
C2 1.228 -0.169 0.013
O3 -1.167 -0.342 0.023
H4 -0.227 1.520 0.283
H5 1.283 -1.011 -0.678
H6 2.037 0.525 -0.217
H7 1.388 -0.559 1.027
H8 -1.985 0.169 -0.005

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48941.38681.08672.12982.12762.15301.9316
C21.48942.40152.24511.09151.09061.09763.2303
O31.38682.40152.10262.63503.32852.75350.9646
H41.08672.24512.10263.10012.52292.73532.2359
H52.12981.09152.63503.10011.77261.76713.5388
H62.12761.09063.32852.52291.77261.77314.0431
H72.15301.09762.75352.73531.76711.77313.6010
H81.93163.23030.96462.23593.53884.04313.6010

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 110.270 C1 C2 H6 110.153
C1 C2 H7 111.771 C1 O3 H8 109.141
C2 C1 O3 113.170 C2 C1 H4 120.459
O3 C1 H4 115.903 H5 C2 H6 108.646
H5 C2 H7 107.652 H6 C2 H7 108.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability