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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-153.920114
Energy at 298.15K-153.925151
HF Energy-153.468621
Nuclear repulsion energy74.723803
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/cc-pVDZ
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 3865 3681 61.60      
2 A 3199 3047 23.96      
3 A 3166 3015 37.20      
4 A 3146 2996 17.01      
5 A 3050 2905 28.43      
6 A 1497 1426 6.94      
7 A 1476 1406 18.54      
8 A 1464 1395 5.91      
9 A 1389 1323 0.15      
10 A 1299 1238 142.44      
11 A 1229 1171 26.17      
12 A 1075 1024 21.46      
13 A 1039 990 6.68      
14 A 946 901 10.70      
15 A 660 629 13.64      
16 A 412 393 10.29      
17 A 379 361 123.67      
18 A 189 180 3.34      

Unscaled Zero Point Vibrational Energy (zpe) 14739.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 14039.6 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/cc-pVDZ
ABC
1.50043 0.31588 0.27658

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.097 0.514 -0.116
C2 1.227 -0.165 0.014
O3 -1.164 -0.347 0.023
H4 -0.227 1.529 0.287
H5 1.276 -1.035 -0.661
H6 2.043 0.528 -0.246
H7 1.404 -0.535 1.044
H8 -1.967 0.190 0.005

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.49301.37801.09982.14042.14302.16751.9024
C21.49302.39732.24871.10271.10111.10843.2136
O31.37802.39732.11272.62583.33412.76960.9663
H41.09982.24872.11273.11992.53732.73712.2136
H52.14041.10272.62583.11991.78971.78133.5304
H62.14301.10113.33412.53731.78971.78854.0317
H72.16751.10842.76962.73711.78131.78853.6014
H81.90243.21360.96632.21363.53044.03173.6014

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 110.190 C1 C2 H6 110.495
C1 C2 H7 112.013 C1 O3 H8 107.178
C2 C1 O3 113.174 C2 C1 H4 119.521
O3 C1 H4 116.559 H5 C2 H6 108.596
H5 C2 H7 107.341 H6 C2 H7 108.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability