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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-153.355594
Energy at 298.15K-153.359741
Nuclear repulsion energy70.142716
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 MP2/6-31G**
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' 3864 3618 31.45      
2 A' 3369 3155 7.42      
3 A' 3298 3089 7.26      
4 A' 3254 3048 4.96      
5 A' 1745 1634 122.62      
6 A' 1493 1399 18.78      
7 A' 1386 1298 1.79      
8 A' 1354 1268 4.25      
9 A' 1141 1068 182.97      
10 A' 980 918 8.99      
11 A' 493 462 13.89      
12 A" 1009 945 33.38      
13 A" 801 751 53.97      
14 A" 720 675 1.00      
15 A" 466 436 127.29      

Unscaled Zero Point Vibrational Energy (zpe) 12687.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 11881.9 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 MP2/6-31G**
ABC
2.01450 0.34990 0.29812

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.217 -0.108 0.000
C2 0.000 0.444 0.000
O3 -1.198 -0.214 0.000
H4 1.362 -1.180 0.000
H5 2.091 0.521 0.000
H6 -0.155 1.514 0.000
H7 -1.018 -1.163 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33682.41731.08121.07702.12512.4719
C21.33681.36662.11982.09231.08111.9031
O32.41731.36662.73633.36982.01810.9666
H41.08122.11982.73631.85073.09202.3807
H51.07702.09233.36981.85072.45563.5364
H62.12511.08112.01813.09202.45562.8133
H72.47191.90310.96662.38073.53642.8133

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.796 C1 C2 H6 122.674
C2 C1 H4 122.136 C2 C1 H5 119.793
C2 O3 H7 108.081 O3 C2 H6 110.530
H4 C1 H5 118.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability