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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-169.520554
Energy at 298.15K-169.524480
HF Energy-168.910110
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/cc-pVTZ
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' 3853 3659 100.92      
2 A' 3298 3132 2.04      
3 A' 3157 2998 3.45      
4 A' 1677 1592 4.51      
5 A' 1461 1387 13.08      
6 A' 1350 1282 76.26      
7 A' 1186 1126 9.80      
8 A' 938 890 102.83      
9 A' 533 506 6.40      
10 A" 977 927 34.93      
11 A" 808 768 5.99      
12 A" 420 399 125.52      

Unscaled Zero Point Vibrational Energy (zpe) 9828.3 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 9332.0 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/cc-pVTZ
ABC
2.26574 0.39870 0.33904

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.038 0.000
N2 0.000 0.543 0.000
O3 -1.030 -0.403 0.000
H4 1.234 -1.118 0.000
H5 2.001 0.608 0.000
H6 -1.813 0.157 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27672.19781.08411.07812.9561
N21.27671.39862.06892.00161.8533
O32.19781.39862.37473.19490.9620
H41.08412.06892.37471.88773.3028
H51.07812.00163.19491.88773.8398
H62.95611.85330.96203.30283.8398

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.396 N2 C1 H4 122.203
N2 C1 H5 116.170 N2 O3 H6 101.865
H4 C1 H5 121.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability