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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-169.361810
Energy at 298.15K-169.365750
HF Energy-168.848705
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/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' 3957 3957 68.62      
2 A' 3362 3362 6.45      
3 A' 3235 3235 2.78      
4 A' 1774 1774 0.89      
5 A' 1509 1509 11.90      
6 A' 1398 1398 88.05      
7 A' 1230 1230 11.28      
8 A' 976 976 89.37      
9 A' 544 544 6.84      
10 A" 997 997 33.43      
11 A" 819 819 2.95      
12 A" 414 414 147.78      

Unscaled Zero Point Vibrational Energy (zpe) 10107.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10107.0 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 MP3=FULL/6-31G**
ABC
2.26808 0.39874 0.33912

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.135 -0.035 0.000
N2 0.000 0.545 0.000
O3 -1.029 -0.404 0.000
H4 1.240 -1.112 0.000
H5 2.005 0.600 0.000
H6 -1.820 0.141 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27462.19561.08181.07712.9598
N21.27461.40012.06912.00571.8638
O32.19561.40012.37683.19620.9600
H41.08182.06912.37681.87513.3058
H51.07712.00573.19621.87513.8519
H62.95981.86380.96003.30583.8519

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.262 N2 C1 H4 122.617
N2 C1 H5 116.804 N2 O3 H6 102.723
H4 C1 H5 120.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability