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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-169.333807
Energy at 298.15K-169.337711
HF Energy-168.837289
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3762 3583 62.96      
2 A' 3282 3126 6.59      
3 A' 3163 3012 3.67      
4 A' 1734 1652 0.25      
5 A' 1486 1415 19.73      
6 A' 1386 1320 79.94      
7 A' 1210 1152 9.76      
8 A' 939 895 86.43      
9 A' 537 511 7.59      
10 A" 976 929 35.07      
11 A" 799 761 4.08      
12 A" 412 393 149.61      

Unscaled Zero Point Vibrational Energy (zpe) 9842.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 9373.4 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/6-31G*
ABC
2.22382 0.39423 0.33487

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.140 -0.033 0.000
N2 0.000 0.550 0.000
O3 -1.034 -0.411 0.000
H4 1.249 -1.118 0.000
H5 2.017 0.608 0.000
H6 -1.833 0.144 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28102.20741.09071.08602.9787
N21.28101.41212.08452.01751.8773
O32.20741.41212.39083.21680.9726
H41.09072.08452.39081.88973.3309
H51.08602.01753.21681.88973.8774
H62.97871.87730.97263.33093.8774

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.007 N2 C1 H4 122.821
N2 C1 H5 116.691 N2 O3 H6 102.288
H4 C1 H5 120.489
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability