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

using model chemistry: MP2/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-154.083937
Energy at 298.15K-154.088969
HF Energy-153.518458
Nuclear repulsion energy75.200471
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-pVTZ
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 3871 3676 67.35      
2 A 3195 3033 42.03      
3 A 3177 3016 3.00      
4 A 3128 2970 13.53      
5 A 3040 2886 25.95      
6 A 1512 1435 2.48      
7 A 1486 1411 10.73      
8 A 1471 1397 19.47      
9 A 1399 1329 0.15      
10 A 1288 1223 118.28      
11 A 1228 1166 44.90      
12 A 1075 1021 27.19      
13 A 1040 988 6.13      
14 A 945 897 11.01      
15 A 633 601 16.07      
16 A 414 393 9.23      
17 A 375 356 119.27      
18 A 192 182 3.97      

Unscaled Zero Point Vibrational Energy (zpe) 14734.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 13990.5 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-pVTZ
ABC
1.53175 0.31861 0.27910

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.091 0.511 -0.108
C2 1.222 -0.165 0.013
O3 -1.160 -0.342 0.021
H4 -0.228 1.518 0.267
H5 1.280 -1.005 -0.677
H6 2.027 0.528 -0.216
H7 1.388 -0.557 1.022
H8 -1.967 0.180 0.006

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48141.37411.08282.12192.12112.14581.9084
C21.48142.38842.23551.08901.08721.09463.2070
O31.37412.38842.09472.62333.31272.74590.9608
H41.08282.23552.09473.08722.51012.73602.2091
H52.12191.08902.62333.08721.76691.75993.5232
H62.12111.08723.31272.51011.76691.76594.0155
H72.14581.09462.74592.73601.75991.76593.5815
H81.90843.20700.96082.20913.52324.01553.5815

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 110.351 C1 C2 H6 110.392
C1 C2 H7 111.936 C1 O3 H8 108.332
C2 C1 O3 113.474 C2 C1 H4 120.547
O3 C1 H4 116.479 H5 C2 H6 108.569
H5 C2 H7 107.410 H6 C2 H7 108.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability