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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-153.332161
Energy at 298.15K-153.336310
HF Energy-152.887136
Nuclear repulsion energy70.054221
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/6-31G*
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' 3743 3527 33.66      
2 A' 3335 3143 6.57      
3 A' 3275 3085 6.49      
4 A' 3228 3041 4.86      
5 A' 1742 1642 125.96      
6 A' 1494 1408 16.50      
7 A' 1392 1312 1.28      
8 A' 1360 1281 5.93      
9 A' 1147 1081 188.45      
10 A' 981 925 9.21      
11 A' 496 467 13.52      
12 A" 1005 947 35.54      
13 A" 806 759 63.93      
14 A" 723 682 0.72      
15 A" 473 446 132.71      

Unscaled Zero Point Vibrational Energy (zpe) 12600.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11871.8 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/6-31G*
ABC
2.00643 0.34971 0.29780

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.217 -0.107 0.000
C2 0.000 0.445 0.000
O3 -1.198 -0.214 0.000
H4 1.367 -1.182 0.000
H5 2.095 0.523 0.000
H6 -0.160 1.517 0.000
H7 -1.018 -1.171 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33602.41701.08551.08122.12952.4752
C21.33601.36692.12502.09681.08471.9099
O32.41701.36692.74183.37462.01840.9744
H41.08552.12502.74181.85423.10172.3852
H51.08122.09683.37461.85422.46493.5445
H62.12951.08472.01843.10172.46492.8224
H72.47521.90990.97442.38523.54452.8224

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.814 C1 C2 H6 122.881
C2 C1 H4 122.361 C2 C1 H5 119.956
C2 O3 H7 108.153 O3 C2 H6 110.305
H4 C1 H5 117.682
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability