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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/3-21G
 hartrees
Energy at 0K-168.231831
Energy at 298.15K-168.235661
HF Energy-167.894394
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 MP3=FULL/3-21G
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' 3558 3558 15.45      
2 A' 3265 3265 8.01      
3 A' 3162 3162 1.52      
4 A' 1673 1673 3.37      
5 A' 1505 1505 6.17      
6 A' 1347 1347 74.50      
7 A' 1213 1213 7.84      
8 A' 886 886 43.08      
9 A' 507 507 10.70      
10 A" 1014 1014 48.92      
11 A" 801 801 0.37      
12 A" 355 355 172.13      

Unscaled Zero Point Vibrational Energy (zpe) 9642.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9642.7 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 MP3=FULL/3-21G
ABC
2.08425 0.37721 0.31940

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.155 0.014 0.000
N2 0.000 0.581 0.000
O3 -1.047 -0.477 0.000
H4 1.286 -1.064 0.000
H5 2.028 0.656 0.000
H6 -1.873 0.069 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28682.25601.08641.08373.0283
N21.28681.48782.08832.02951.9411
O32.25601.48782.40593.27690.9899
H41.08642.08832.40591.87383.3561
H51.08372.02953.27691.87383.9446
H63.02831.94110.98993.35613.9446

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 108.580 N2 C1 H4 123.056
N2 C1 H5 117.520 N2 O3 H6 101.244
H4 C1 H5 119.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability