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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-169.433496
Energy at 298.15K-169.437358
HF Energy-168.870545
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)/aug-cc-pVDZ
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' 3798 3714        
2 A' 3252 3179        
3 A' 3112 3043        
4 A' 1660 1624        
5 A' 1437 1405        
6 A' 1337 1308        
7 A' 1158 1133        
8 A' 875 856        
9 A' 521 509        
10 A" 943 922        
11 A" 771 754        
12 A" 402 393        

Unscaled Zero Point Vibrational Energy (zpe) 9633.6 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 9419.7 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)/aug-cc-pVDZ
ABC
2.17772 0.38952 0.33042

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.149 -0.036 0.000
N2 0.000 0.557 0.000
O3 -1.041 -0.414 0.000
H4 1.248 -1.131 0.000
H5 2.027 0.617 0.000
H6 -1.837 0.138 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29242.22221.09991.09412.9905
N21.29241.42332.09902.02791.8840
O32.22221.42332.39883.23660.9682
H41.09992.09902.39881.91353.3355
H51.09412.02793.23661.91353.8934
H62.99051.88400.96823.33553.8934

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.732 N2 C1 H4 122.459
N2 C1 H5 116.119 N2 O3 H6 102.285
H4 C1 H5 121.422
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability