return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD(T)/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(T)/6-311G*
 hartrees
Energy at 0K-169.421922
Energy at 298.15K-169.425825
HF Energy-168.878440
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(T)/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' 3818 3676        
2 A' 3238 3118        
3 A' 3104 2989        
4 A' 1684 1621        
5 A' 1471 1416        
6 A' 1373 1321        
7 A' 1195 1151        
8 A' 933 898        
9 A' 535 515        
10 A" 933 898        
11 A" 787 757        
12 A" 421 405        

Unscaled Zero Point Vibrational Energy (zpe) 9745.3 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 9382.7 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(T)/6-311G*
ABC
2.24882 0.39492 0.33593

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.142 -0.042 0.000
N2 0.000 0.546 0.000
O3 -1.036 -0.399 0.000
H4 1.241 -1.130 0.000
H5 2.017 0.602 0.000
H6 -1.826 0.149 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28422.20681.09281.08682.9740
N21.28421.40162.08522.01831.8683
O32.20681.40162.39123.21310.9617
H41.09282.08522.39121.89843.3230
H51.08682.01833.21311.89843.8699
H62.97401.86830.96173.32303.8699

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.423 N2 C1 H4 122.411
N2 C1 H5 116.445 N2 O3 H6 102.884
H4 C1 H5 121.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability