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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-153.385871
Energy at 298.15K-153.390016
HF Energy-152.923314
Nuclear repulsion energy70.188417
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 MP2/6-311G*
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' 3818 3628 29.42      
2 A' 3305 3141 7.88      
3 A' 3248 3087 6.78      
4 A' 3193 3034 5.06      
5 A' 1714 1628 150.32      
6 A' 1475 1402 16.98      
7 A' 1384 1315 1.25      
8 A' 1346 1279 11.40      
9 A' 1151 1094 197.60      
10 A' 974 926 8.80      
11 A' 495 471 13.73      
12 A" 996 947 50.14      
13 A" 778 740 73.88      
14 A" 719 683 0.50      
15 A" 473 449 125.77      

Unscaled Zero Point Vibrational Energy (zpe) 12534.6 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 11911.6 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 MP2/6-311G*
ABC
2.01918 0.35022 0.29846

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.218 -0.120 0.000
C2 0.000 0.440 0.000
O3 -1.197 -0.199 0.000
H4 1.364 -1.196 0.000
H5 2.102 0.504 0.000
H6 -0.148 1.515 0.000
H7 -1.047 -1.149 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.34062.41701.08631.08162.13082.4885
C21.34061.35732.13022.10251.08561.9031
O32.41701.35732.74903.37332.01010.9618
H41.08632.13022.74901.85353.10472.4121
H51.08162.10253.37331.85352.46643.5566
H62.13081.08562.01013.10472.46642.8120
H72.48851.90310.96182.41213.55662.8120

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 127.245 C1 C2 H6 122.517
C2 C1 H4 122.398 C2 C1 H5 120.089
C2 O3 H7 109.101 O3 C2 H6 110.238
H4 C1 H5 117.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability