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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-153.478942
Energy at 298.15K-153.483073
Nuclear repulsion energy70.277442
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/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' 3874 3674 39.06      
2 A' 3314 3144 6.70      
3 A' 3249 3082 6.76      
4 A' 3201 3036 5.07      
5 A' 1712 1624 145.28      
6 A' 1458 1383 15.17      
7 A' 1382 1311 3.68      
8 A' 1333 1265 6.77      
9 A' 1142 1083 180.67      
10 A' 966 917 8.06      
11 A' 489 464 13.81      
12 A" 999 948 42.91      
13 A" 778 738 60.00      
14 A" 715 679 0.26      
15 A" 455 432 106.37      

Unscaled Zero Point Vibrational Energy (zpe) 12533.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11889.5 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/6-311G**
ABC
2.01940 0.35151 0.29939

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.214 -0.120 0.000
C2 0.000 0.442 0.000
O3 -1.197 -0.202 0.000
H4 1.349 -1.197 0.000
H5 2.094 0.508 0.000
H6 -0.142 1.517 0.000
H7 -1.014 -1.146 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33812.41251.08531.08082.12602.4531
C21.33811.35862.12242.09511.08451.8839
O32.41251.35862.73323.36642.01630.9620
H41.08532.12242.73321.86073.09642.3632
H51.08082.09513.36641.86072.45323.5206
H62.12601.08452.01633.09642.45322.8020
H72.45311.88390.96202.36323.52062.8020

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.911 C1 C2 H6 122.354
C2 C1 H4 121.939 C2 C1 H5 119.647
C2 O3 H7 107.307 O3 C2 H6 110.735
H4 C1 H5 118.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability