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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-153.422598
Energy at 298.15K-153.426724
Nuclear repulsion energy70.225929
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' 3870 3677 38.63      
2 A' 3309 3144 6.91      
3 A' 3243 3082 6.81      
4 A' 3195 3036 5.06      
5 A' 1709 1624 144.07      
6 A' 1458 1386 15.20      
7 A' 1381 1312 3.80      
8 A' 1333 1267 6.90      
9 A' 1140 1083 179.56      
10 A' 965 917 8.53      
11 A' 489 464 13.79      
12 A" 998 948 43.22      
13 A" 776 737 59.11      
14 A" 714 678 0.34      
15 A" 454 431 106.24      

Unscaled Zero Point Vibrational Energy (zpe) 12515.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 11892.3 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
2.01629 0.35097 0.29894

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 1.215 -0.120 0.000
C2 0.000 0.442 0.000
O3 -1.198 -0.202 0.000
H4 1.350 -1.197 0.000
H5 2.095 0.509 0.000
H6 -0.143 1.518 0.000
H7 -1.013 -1.147 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33922.41451.08561.08122.12762.4539
C21.33921.36002.12372.09621.08481.8847
O32.41451.36002.73493.36862.01750.9625
H41.08562.12372.73491.86153.09822.3636
H51.08122.09623.36861.86152.45503.5217
H62.12761.08482.01753.09822.45502.8031
H72.45391.88470.96252.36363.52172.8031

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.891 C1 C2 H6 122.392
C2 C1 H4 121.934 C2 C1 H5 119.632
C2 O3 H7 107.243 O3 C2 H6 110.717
H4 C1 H5 118.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability