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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-169.114876
Energy at 298.15K-169.118662
HF Energy-168.755899
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 QCISD/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' 3627 3495 34.25      
2 A' 3242 3124 6.23      
3 A' 3127 3013 1.98      
4 A' 1657 1597 1.42      
5 A' 1466 1413 8.69      
6 A' 1317 1269 75.92      
7 A' 1182 1139 6.60      
8 A' 754 727 62.04      
9 A' 497 479 9.26      
10 A" 992 956 43.62      
11 A" 767 739 1.47      
12 A" 386 372 201.07      

Unscaled Zero Point Vibrational Energy (zpe) 9507.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 9161.5 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 QCISD/6-31G
ABC
2.07959 0.37128 0.31503

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.167 0.011 0.000
N2 0.000 0.581 0.000
O3 -1.056 -0.472 0.000
H4 1.299 -1.074 0.000
H5 2.035 0.669 0.000
H6 -1.887 0.049 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29902.27481.09301.08933.0541
N21.29901.49172.10472.03651.9607
O32.27481.49172.43133.29470.9805
H41.09302.10472.43131.89223.3784
H51.08932.03653.29471.89223.9704
H63.05411.96070.98053.37843.9704

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.009 N2 C1 H4 123.024
N2 C1 H5 116.737 N2 O3 H6 102.996
H4 C1 H5 120.239
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability