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)=FULL/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 QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-169.606528
Energy at 298.15K-169.610455
HF Energy-168.910452
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)=FULL/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' 3861 3695        
2 A' 3260 3119        
3 A' 3145 3010        
4 A' 1695 1622        
5 A' 1468 1405        
6 A' 1360 1301        
7 A' 1191 1140        
8 A' 928 888        
9 A' 531 508        
10 A" 992 949        
11 A" 799 764        
12 A" 422 404        

Unscaled Zero Point Vibrational Energy (zpe) 9826.5 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 9403.0 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)=FULL/cc-pVTZ
ABC
2.27790 0.39797 0.33878

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.034 0.000
N2 0.000 0.542 0.000
O3 -1.031 -0.405 0.000
H4 1.241 -1.111 0.000
H5 2.001 0.608 0.000
H6 -1.814 0.151 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27432.19941.08221.07652.9564
N21.27431.40002.06702.00191.8557
O32.19941.40002.37943.19680.9600
H41.08222.06702.37941.87963.3053
H51.07652.00193.19681.87963.8421
H62.95641.85570.96003.30533.8421

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.573 N2 C1 H4 122.396
N2 C1 H5 116.521 N2 O3 H6 102.067
H4 C1 H5 121.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability