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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-166.820378
Energy at 298.15K-166.824136
HF Energy-166.644231
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=FULL/STO-3G
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' 3852 3424 15.28      
2 A' 3600 3200 0.88      
3 A' 3420 3040 5.66      
4 A' 1685 1497 5.24      
5 A' 1584 1408 6.95      
6 A' 1441 1280 29.21      
7 A' 1254 1115 4.50      
8 A' 1056 938 21.40      
9 A' 505 449 2.72      
10 A" 944 839 23.16      
11 A" 824 733 0.05      
12 A" 426 379 69.58      

Unscaled Zero Point Vibrational Energy (zpe) 10294.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 9150.8 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=FULL/STO-3G
ABC
1.99387 0.37812 0.31784

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.169 -0.069 0.000
N2 0.000 0.584 0.000
O3 -1.061 -0.408 0.000
H4 1.257 -1.170 0.000
H5 2.082 0.544 0.000
H6 -1.863 0.224 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.33892.25551.10401.10023.0456
N21.33891.45282.15762.08271.8971
O32.25551.45282.44013.28451.0211
H41.10402.15762.44011.90183.4171
H51.10022.08273.28451.90183.9580
H63.04561.89711.02113.41713.9580

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 107.723 N2 C1 H4 123.789
N2 C1 H5 116.939 N2 O3 H6 98.642
H4 C1 H5 119.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability