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

using model chemistry: MP2=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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-152.887413
Energy at 298.15K-152.892421
HF Energy-152.598864
Nuclear repulsion energy73.779311
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 MP2=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 3550 3365 10.46      
2 A 3177 3012 31.08      
3 A 3151 2987 30.72      
4 A 3133 2971 15.92      
5 A 3056 2898 19.59      
6 A 1601 1518 2.90      
7 A 1578 1496 6.58      
8 A 1497 1419 16.07      
9 A 1481 1404 3.65      
10 A 1310 1242 80.05      
11 A 1189 1127 33.72      
12 A 1120 1062 2.55      
13 A 1063 1008 74.14      
14 A 925 877 5.87      
15 A 687 652 14.25      
16 A 401 380 21.28      
17 A 365 346 161.44      
18 A 178 169 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 14731.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 13965.6 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/3-21G*
ABC
1.46408 0.30774 0.26894

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.079 0.533 -0.110
C2 1.240 -0.178 0.012
O3 -1.186 -0.345 0.028
H4 -0.182 1.540 0.295
H5 1.236 -1.060 -0.636
H6 2.053 0.486 -0.295
H7 1.434 -0.515 1.040
H8 -2.023 0.178 -0.042

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.50411.41931.08982.13212.14122.17061.9774
C21.50412.43192.24871.09411.09391.09953.2835
O31.41932.43192.15172.61133.35972.81360.9899
H41.08982.24872.15173.10462.54102.71902.3145
H52.13211.09412.61133.10461.78211.77353.5371
H62.14121.09393.35972.54101.78211.78004.0962
H72.17061.09952.81362.71901.77351.78003.6886
H81.97743.28350.98992.31453.53714.09623.6886

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 109.279 C1 C2 H6 110.010
C1 C2 H7 112.029 C1 O3 H8 109.024
C2 C1 O3 112.556 C2 C1 H4 119.345
O3 C1 H4 117.485 H5 C2 H6 109.073
H5 C2 H7 107.893 H6 C2 H7 108.492
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability