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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G
 hartrees
Energy at 0K-152.343538
Energy at 298.15K-152.347724
HF Energy-152.039048
Nuclear repulsion energy69.079331
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/3-21G
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' 3515 3356 9.35      
2 A' 3296 3147 9.25      
3 A' 3248 3101 4.91      
4 A' 3195 3051 4.48      
5 A' 1684 1608 77.60      
6 A' 1527 1458 17.37      
7 A' 1407 1343 0.69      
8 A' 1381 1319 13.20      
9 A' 1107 1057 129.92      
10 A' 960 917 49.54      
11 A' 492 470 14.30      
12 A" 1032 985 35.52      
13 A" 870 831 89.41      
14 A" 713 681 0.15      
15 A" 487 465 154.46      

Unscaled Zero Point Vibrational Energy (zpe) 12456.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 11893.7 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/3-21G
ABC
1.99687 0.33676 0.28816

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.238 -0.067 0.000
C2 0.000 0.447 0.000
O3 -1.217 -0.252 0.000
H4 1.428 -1.136 0.000
H5 2.099 0.588 0.000
H6 -0.191 1.513 0.000
H7 -1.033 -1.228 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.34062.46181.08601.08192.13022.5505
C21.34061.40292.13202.10401.08291.9676
O32.46181.40292.78873.42062.04100.9935
H41.08602.13202.78871.85033.10462.4625
H51.08192.10403.42061.85032.46983.6203
H62.13021.08292.04103.10462.46982.8671
H72.55051.96760.99352.46253.62032.8671

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 127.602 C1 C2 H6 122.689
C2 C1 H4 122.606 C2 C1 H5 120.204
C2 O3 H7 109.191 O3 C2 H6 109.708
H4 C1 H5 117.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability