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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-153.695518
Energy at 298.15K-153.700495
HF Energy-153.418777
Nuclear repulsion energy73.117714
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/SDD
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 3684 3556 24.46      
2 A 3159 3049 75.68      
3 A 3140 3031 5.94      
4 A 3102 2994 30.82      
5 A 3005 2901 28.02      
6 A 1537 1483 4.84      
7 A 1514 1461 10.03      
8 A 1471 1420 21.61      
9 A 1421 1372 5.46      
10 A 1275 1231 73.62      
11 A 1151 1111 60.38      
12 A 1094 1056 5.11      
13 A 1064 1027 68.20      
14 A 910 878 20.72      
15 A 684 660 17.28      
16 A 405 391 20.38      
17 A 365 352 201.79      
18 A 174 168 6.81      

Unscaled Zero Point Vibrational Energy (zpe) 14576.5 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 14070.7 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/SDD
ABC
1.43504 0.30196 0.26382

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.074 0.544 -0.112
C2 1.251 -0.183 0.012
O3 -1.197 -0.343 0.028
H4 -0.205 1.554 0.298
H5 1.269 -1.053 -0.665
H6 2.077 0.497 -0.257
H7 1.423 -0.550 1.043
H8 -2.055 0.131 -0.042

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.51591.43771.09842.15842.15662.18462.0246
C21.51592.45312.28401.10291.10321.10853.3211
O31.43772.45312.15782.65813.39222.81730.9829
H41.09842.28402.15783.14602.57562.76272.3585
H52.15841.10292.65813.14601.79511.78773.5832
H62.15661.10323.39222.57561.79511.79334.1539
H72.18461.10852.81732.76271.78771.79333.7066
H82.02463.32110.98292.35853.58324.15393.7066

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 110.016 C1 C2 H6 109.855
C1 C2 H7 111.755 C1 O3 H8 112.156
C2 C1 O3 112.284 C2 C1 H4 120.949
O3 C1 H4 115.965 H5 C2 H6 108.916
H5 C2 H7 107.875 H6 C2 H7 108.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability