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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-151.634007
Energy at 298.15K-151.638879
HF Energy-151.502336
Nuclear repulsion energy73.092253
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3897 3464 24.90      
2 A 3556 3161 1.45      
3 A 3522 3130 2.76      
4 A 3435 3054 11.97      
5 A 3359 2986 2.40      
6 A 1733 1540 1.14      
7 A 1719 1528 1.79      
8 A 1656 1472 11.74      
9 A 1595 1418 5.74      
10 A 1482 1318 74.06      
11 A 1306 1161 8.58      
12 A 1175 1044 7.08      
13 A 1152 1024 7.63      
14 A 1011 899 2.84      
15 A 737 655 4.49      
16 A 417 371 28.23      
17 A 402 357 49.53      
18 A 138 123 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 16145.2 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 14351.4 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/STO-3G
ABC
1.45725 0.29955 0.26308

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.103 0.520 -0.127
C2 1.262 -0.168 0.015
O3 -1.199 -0.360 0.028
H4 -0.207 1.528 0.322
H5 1.274 -1.116 -0.548
H6 2.058 0.486 -0.383
H7 1.506 -0.396 1.070
H8 -1.996 0.266 -0.008

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7 H8
C11.53551.41411.10802.18002.17642.20551.9137
C21.53552.46832.26411.10341.10351.10713.2871
O31.41412.46832.15322.64873.38942.89911.0146
H41.10802.26412.15323.15302.59052.68212.2146
H52.18001.10342.64873.15301.79121.78683.5909
H62.17641.10353.38942.59051.79121.78654.0772
H72.20551.10712.89912.68211.78681.78653.7238
H81.91373.28711.01462.21463.59094.07723.7238

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 110.327 C1 C2 H6 110.037
C1 C2 H7 112.131 C1 O3 H8 102.752
C2 C1 O3 113.551 C2 C1 H4 116.919
O3 C1 H4 116.716 H5 C2 H6 108.520
H5 C2 H7 107.873 H6 C2 H7 107.840
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability