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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-153.939257
Energy at 298.15K-153.944313
HF Energy-153.470794
Nuclear repulsion energy75.019135
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/6-31+G**
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 3891 3654 62.34      
2 A 3238 3042 43.11      
3 A 3225 3029 8.35      
4 A 3185 2991 14.29      
5 A 3090 2902 25.33      
6 A 1541 1448 1.96      
7 A 1516 1424 9.99      
8 A 1491 1401 26.60      
9 A 1431 1344 2.45      
10 A 1293 1215 102.37      
11 A 1227 1152 61.69      
12 A 1086 1020 25.59      
13 A 1069 1004 16.50      
14 A 957 898 13.05      
15 A 679 637 15.32      
16 A 423 397 11.46      
17 A 364 342 147.51      
18 A 197 185 6.45      

Unscaled Zero Point Vibrational Energy (zpe) 14950.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 14041.7 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=FULL/6-31+G**
ABC
1.51747 0.31785 0.27831

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.087 0.517 -0.114
C2 1.222 -0.168 0.013
O3 -1.162 -0.341 0.024
H4 -0.224 1.515 0.288
H5 1.275 -1.009 -0.676
H6 2.032 0.520 -0.216
H7 1.379 -0.557 1.024
H8 -1.981 0.166 -0.008

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.48321.38271.08392.12152.12122.14431.9299
C21.48322.39012.23581.08851.08761.09423.2211
O31.38272.39012.09612.62163.31662.73870.9647
H41.08392.23582.09613.08952.51612.72052.2351
H52.12151.08852.62163.08951.76781.76223.5258
H62.12121.08763.31662.51611.76781.76774.0345
H72.14431.09422.73872.72051.76221.76773.5889
H81.92993.22110.96472.23513.52584.03453.5889

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 110.217 C1 C2 H6 110.250
C1 C2 H7 111.709 C1 O3 H8 109.303
C2 C1 O3 112.969 C2 C1 H4 120.334
O3 C1 H4 115.853 H5 C2 H6 108.655
H5 C2 H7 107.679 H6 C2 H7 108.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability