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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)/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)/aug-cc-pVTZ
 hartrees
Energy at 0K-169.577707
Energy at 298.15K-169.581596
HF Energy-168.912428
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)/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' 3822 3707        
2 A' 3247 3149        
3 A' 3117 3023        
4 A' 1678 1627        
5 A' 1446 1402        
6 A' 1343 1302        
7 A' 1171 1136        
8 A' 905 878        
9 A' 527 512        
10 A" 961 933        
11 A" 784 760        
12 A" 406 394        

Unscaled Zero Point Vibrational Energy (zpe) 9703.7 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 9411.6 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)/aug-cc-pVTZ
ABC
2.24455 0.39517 0.33601

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.140 -0.031 0.000
N2 0.000 0.547 0.000
O3 -1.033 -0.411 0.000
H4 1.245 -1.113 0.000
H5 2.007 0.616 0.000
H6 -1.824 0.139 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27832.20661.08721.08152.9690
N21.27831.40962.07502.00781.8691
O32.20661.40962.38363.20910.9634
H41.08722.07502.38361.88983.3142
H51.08152.00783.20911.88983.8602
H62.96901.86910.96343.31423.8602

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.262 N2 C1 H4 122.400
N2 C1 H5 116.358 N2 O3 H6 102.296
H4 C1 H5 121.242
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability