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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-169.075218
Energy at 298.15K-169.079087
HF Energy-168.759696
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 CISD/6-31G
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' 3771 3537 51.59      
2 A' 3321 3114 5.71      
3 A' 3204 3005 1.41      
4 A' 1746 1638 1.06      
5 A' 1512 1418 9.06      
6 A' 1365 1281 85.84      
7 A' 1222 1146 6.84      
8 A' 830 778 77.37      
9 A' 518 485 9.44      
10 A" 1048 983 47.62      
11 A" 805 755 0.72      
12 A" 396 371 216.89      

Unscaled Zero Point Vibrational Energy (zpe) 9868.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 9254.9 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 CISD/6-31G
ABC
2.17589 0.37884 0.32266

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.157 0.007 0.000
N2 0.000 0.565 0.000
O3 -1.047 -0.455 0.000
H4 1.292 -1.071 0.000
H5 2.018 0.663 0.000
H6 -1.875 0.052 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28432.25131.08661.08273.0315
N21.28431.46172.08472.02041.9434
O32.25131.46172.41823.26230.9709
H41.08662.08472.41821.88013.3596
H51.08272.02043.26231.88013.9402
H63.03151.94340.97093.35963.9402

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.973 N2 C1 H4 122.899
N2 C1 H5 116.951 N2 O3 H6 104.230
H4 C1 H5 120.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability