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All results from a given calculation for CH2CHOH (ethenol)

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-153.448858
Energy at 298.15K-153.452976
Nuclear repulsion energy70.162804
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 QCISD/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' 3890 3711 31.37      
2 A' 3276 3126 10.81      
3 A' 3223 3075 6.57      
4 A' 3170 3025 5.72      
5 A' 1726 1646 140.99      
6 A' 1467 1400 16.40      
7 A' 1386 1323 2.11      
8 A' 1338 1277 6.82      
9 A' 1145 1093 173.43      
10 A' 969 924 11.37      
11 A' 490 468 13.92      
12 A" 995 949 37.82      
13 A" 798 762 57.00      
14 A" 710 678 0.12      
15 A" 434 414 108.13      

Unscaled Zero Point Vibrational Energy (zpe) 12508.5 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 11934.3 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 QCISD/6-311G**
ABC
2.00947 0.35050 0.29845

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.216 -0.117 0.000
C2 0.000 0.444 0.000
O3 -1.198 -0.206 0.000
H4 1.354 -1.195 0.000
H5 2.099 0.511 0.000
H6 -0.147 1.520 0.000
H7 -1.016 -1.149 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 H7
C11.33862.41511.08761.08312.12962.4592
C21.33861.36302.12592.09981.08611.8897
O32.41511.36302.73653.37362.02110.9603
H41.08762.12592.73651.86153.10242.3703
H51.08312.09983.37361.86152.46213.5296
H62.12961.08612.02113.10242.46212.8073
H72.45921.88970.96032.37033.52962.8073

picture of ethenol state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O3 126.750 C1 C2 H6 122.528
C2 C1 H4 122.044 C2 C1 H5 119.867
C2 O3 H7 107.592 O3 C2 H6 110.722
H4 C1 H5 118.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability