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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-169.627669
Energy at 298.15K-169.631576
HF Energy-168.913507
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 CCSD(T)=FULL/aug-cc-pVTZ
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' 3843 3704        
2 A' 3242 3125        
3 A' 3136 3022        
4 A' 1696 1634        
5 A' 1455 1402        
6 A' 1351 1302        
7 A' 1174 1132        
8 A' 915 881        
9 A' 530 511        
10 A" 965 930        
11 A" 791 762        
12 A" 416 401        

Unscaled Zero Point Vibrational Energy (zpe) 9756.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 9402.7 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
2.27686 0.39755 0.33846

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.030 0.000
N2 0.000 0.543 0.000
O3 -1.030 -0.408 0.000
H4 1.243 -1.108 0.000
H5 1.999 0.616 0.000
H6 -1.819 0.140 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27282.20001.08341.07732.9609
N21.27281.40232.06642.00061.8633
O32.20001.40232.37873.19810.9609
H41.08342.06642.37871.88223.3070
H51.07732.00063.19811.88223.8481
H62.96091.86330.96093.30703.8481

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.558 N2 C1 H4 122.367
N2 C1 H5 116.460 N2 O3 H6 102.472
H4 C1 H5 121.172
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability