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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD/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/cc-pVDZ
 hartrees
Energy at 0K-169.373556
Energy at 298.15K-169.377467
HF Energy-168.857711
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/cc-pVDZ
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' 3856 3699 83.48      
2 A' 3279 3146 5.26      
3 A' 3146 3018 4.24      
4 A' 1721 1651 0.56      
5 A' 1460 1401 20.41      
6 A' 1370 1314 66.98      
7 A' 1189 1141 12.00      
8 A' 944 906 91.49      
9 A' 533 512 5.93      
10 A" 969 930 30.27      
11 A" 797 765 4.11      
12 A" 410 393 128.58      

Unscaled Zero Point Vibrational Energy (zpe) 9835.9 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9436.6 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 QCISD/cc-pVDZ
ABC
2.23336 0.39569 0.33614

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.140 -0.046 0.000
N2 0.000 0.546 0.000
O3 -1.036 -0.396 0.000
H4 1.238 -1.142 0.000
H5 2.027 0.595 0.000
H6 -1.819 0.169 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28492.20411.10031.09442.9674
N21.28491.40032.09362.02751.8580
O32.20411.40032.39333.21930.9660
H41.10032.09362.39331.90813.3267
H51.09442.02753.21931.90813.8698
H62.96741.85800.96603.32673.8698

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.264 N2 C1 H4 122.554
N2 C1 H5 116.664 N2 O3 H6 101.906
H4 C1 H5 120.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability