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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-153.146706
Energy at 298.15K-153.150743
Nuclear repulsion energy68.294291
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
(Å4/u)
Dep P Dep U
1 A' 3648 3521 23.87      
2 A' 3287 3173 24.79      
3 A' 3252 3140 2.03      
4 A' 3159 3049 4.30      
5 A' 1639 1582 103.17      
6 A' 1469 1418 19.96      
7 A' 1351 1304 1.16      
8 A' 1317 1272 4.98      
9 A' 1071 1034 170.74      
10 A' 920 888 44.48      
11 A' 471 455 12.90      
12 A" 959 925 79.73      
13 A" 782 755 72.56      
14 A" 678 654 0.20      
15 A" 440 424 177.08      

Unscaled Zero Point Vibrational Energy (zpe) 12221.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 11797.1 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
1.91681 0.33016 0.28165

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.254 -0.075 0.000
C2 0.000 0.463 0.000
O3 -1.224 -0.258 0.000
H4 1.431 -1.154 0.000
H5 2.124 0.583 0.000
H6 -0.208 1.532 0.000
H7 -1.080 -1.233 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.36492.48521.09421.09032.17322.6057
C21.36491.42072.16022.12741.08912.0106
O32.48521.42072.80293.45202.05800.9855
H41.09422.16022.80291.87033.14782.5126
H51.09032.12743.45201.87032.51833.6826
H62.17321.08912.05803.14782.51832.8990
H72.60572.01060.98552.51263.68262.8990

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.283 C1 C2 H6 124.255
C2 C1 H4 122.531 C2 C1 H5 119.687
C2 O3 H7 112.087 O3 C2 H6 109.462
H4 C1 H5 117.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability