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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-169.360907
Energy at 298.15K-169.364821
HF Energy-168.847491
Nuclear repulsion energy 
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/6-31G**
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' 3894 3666 63.55      
2 A' 3328 3133 7.22      
3 A' 3202 3014 4.24      
4 A' 1738 1636 0.22      
5 A' 1491 1404 10.92      
6 A' 1377 1297 83.72      
7 A' 1211 1140 10.91      
8 A' 943 888 88.14      
9 A' 535 504 6.82      
10 A" 984 926 30.90      
11 A" 804 757 3.50      
12 A" 412 388 143.41      

Unscaled Zero Point Vibrational Energy (zpe) 9960.1 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 9376.4 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/6-31G**
ABC
2.23135 0.39531 0.33582

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.140 -0.034 0.000
N2 0.000 0.550 0.000
O3 -1.034 -0.409 0.000
H4 1.246 -1.114 0.000
H5 2.012 0.603 0.000
H6 -1.825 0.142 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28082.20551.08481.08002.9694
N21.28081.41052.07872.01231.8698
O32.20551.41052.38593.20920.9638
H41.08482.07872.38591.87993.3171
H51.08002.01233.20921.87993.8638
H62.96941.86980.96383.31713.8638

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.977 N2 C1 H4 122.770
N2 C1 H5 116.684 N2 O3 H6 102.265
H4 C1 H5 120.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability