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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-169.274569
Energy at 298.15K-169.278532
HF Energy-168.839822
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 CID/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' 3913 3614 84.49      
2 A' 3365 3108 6.01      
3 A' 3245 2998 2.60      
4 A' 1827 1688 0.26      
5 A' 1531 1414 20.32      
6 A' 1434 1325 89.63      
7 A' 1253 1158 12.91      
8 A' 1007 930 94.76      
9 A' 555 513 7.97      
10 A" 1039 959 36.69      
11 A" 835 771 2.57      
12 A" 415 383 160.80      

Unscaled Zero Point Vibrational Energy (zpe) 10208.8 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 9429.9 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 CID/6-31G*
ABC
2.30959 0.40062 0.34140

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.131 -0.031 0.000
N2 0.000 0.538 0.000
O3 -1.026 -0.402 0.000
H4 1.244 -1.110 0.000
H5 2.001 0.609 0.000
H6 -1.821 0.141 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.26642.18911.08431.07982.9577
N21.26641.39172.06442.00211.8641
O32.18911.39172.37783.19140.9631
H41.08432.06442.37781.87783.3107
H51.07982.00213.19141.87783.8508
H62.95771.86410.96313.31073.8508

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.798 N2 C1 H4 122.670
N2 C1 H5 116.938 N2 O3 H6 103.161
H4 C1 H5 120.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability