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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at G2
 hartrees
Energy at 0K-154.113277
Energy at 298.15K-154.107864
HF Energy-153.451979
Nuclear repulsion energy75.316982
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 HF/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 4123 3885 67.78      
2 A 3293 3102 91.09      
3 A 3274 3085 7.70      
4 A 3244 3057 33.18      
5 A 3173 2990 34.43      
6 A 1637 1543 1.22      
7 A 1618 1525 5.29      
8 A 1590 1498 19.84      
9 A 1531 1442 3.74      
10 A 1409 1327 175.48      
11 A 1294 1219 31.16      
12 A 1157 1090 17.05      
13 A 1135 1069 29.01      
14 A 994 936 7.41      
15 A 736 693 11.29      
16 A 439 414 11.56      
17 A 348 328 157.78      
18 A 200 188 5.55      

Unscaled Zero Point Vibrational Energy (zpe) 15597.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 14695.6 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 MP2=FULL/6-31G*
ABC
1.50915 0.31815 0.27840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.090 0.517 -0.115
C2 1.221 -0.167 0.013
O3 -1.160 -0.343 0.026
H4 -0.221 1.519 0.294
H5 1.269 -1.017 -0.674
H6 2.035 0.521 -0.226
H7 1.387 -0.553 1.028
H8 -1.979 0.176 -0.022

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48461.38071.08962.12432.12752.15211.9219
C21.48462.38802.23671.09311.09221.09863.2189
O31.38072.38802.10292.61643.31952.74470.9711
H41.08962.23672.10293.09622.52092.72362.2346
H52.12431.09312.61643.09621.77501.76773.5212
H62.12751.09223.31952.52091.77501.77444.0337
H72.15211.09862.74472.72361.76771.77443.6004
H81.92193.21890.97112.23463.52124.03373.6004

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 110.313 C1 C2 H6 110.476
C1 C2 H7 111.587 C1 O3 H8 110.167
C2 C1 O3 113.451 C2 C1 H4 119.206
O3 C1 H4 115.758 H5 C2 H6 108.572
H5 C2 H7 107.642 H6 C2 H7 108.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability