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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-169.381563
Energy at 298.15K-169.385497
HF Energy-168.879384
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 MP2/6-311G*
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' 3856 3664 77.93      
2 A' 3303 3139 3.73      
3 A' 3159 3002 4.06      
4 A' 1688 1604 1.92      
5 A' 1482 1408 27.43      
6 A' 1379 1311 81.98      
7 A' 1207 1147 8.81      
8 A' 956 909 98.98      
9 A' 540 513 7.42      
10 A" 952 905 42.47      
11 A" 810 770 7.73      
12 A" 430 409 164.73      

Unscaled Zero Point Vibrational Energy (zpe) 9881.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9389.9 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 MP2/6-311G*
ABC
2.27825 0.39747 0.33843

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.140 -0.044 0.000
N2 0.000 0.541 0.000
O3 -1.033 -0.394 0.000
H4 1.236 -1.128 0.000
H5 2.008 0.602 0.000
H6 -1.821 0.154 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28072.20021.08841.08232.9673
N21.28071.39292.07682.00921.8617
O32.20021.39292.38473.19980.9605
H41.08842.07682.38471.89413.3155
H51.08232.00923.19981.89413.8554
H62.96731.86170.96053.31553.8554

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.690 N2 C1 H4 122.259
N2 C1 H5 116.227 N2 O3 H6 103.024
H4 C1 H5 121.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability