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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD(T)=FULL/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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-169.440808
Energy at 298.15K-169.444672
HF Energy-168.870788
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/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' 3800 3687        
2 A' 3257 3159        
3 A' 3117 3024        
4 A' 1664 1614        
5 A' 1439 1396        
6 A' 1339 1299        
7 A' 1160 1125        
8 A' 876 850        
9 A' 522 506        
10 A" 944 916        
11 A" 772 749        
12 A" 402 390        

Unscaled Zero Point Vibrational Energy (zpe) 9645.8 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 9357.4 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/aug-cc-pVDZ
ABC
2.18303 0.38988 0.33080

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.148 -0.035 0.000
N2 0.000 0.556 0.000
O3 -1.041 -0.413 0.000
H4 1.248 -1.130 0.000
H5 2.026 0.617 0.000
H6 -1.836 0.138 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29152.22121.09901.09322.9892
N21.29151.42222.09742.02641.8830
O32.22121.42222.39823.23460.9677
H41.09902.09742.39821.91193.3343
H51.09322.02643.23461.91193.8911
H62.98921.88300.96773.33433.8911

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.784 N2 C1 H4 122.461
N2 C1 H5 116.127 N2 O3 H6 102.309
H4 C1 H5 121.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability