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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-169.320810
Energy at 298.15K-169.324719
HF Energy-168.837260
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=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' 3766 3549 82.58      
2 A' 3328 3136 3.96      
3 A' 3196 3011 2.20      
4 A' 1700 1602 2.08      
5 A' 1489 1403 12.85      
6 A' 1373 1293 87.81      
7 A' 1208 1138 8.33      
8 A' 937 882 92.00      
9 A' 534 503 7.68      
10 A" 969 913 38.92      
11 A" 811 764 5.32      
12 A" 420 396 151.36      

Unscaled Zero Point Vibrational Energy (zpe) 9865.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 9294.8 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=FULL/6-31G*
ABC
2.22467 0.39487 0.33535

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.141 -0.037 0.000
N2 0.000 0.549 0.000
O3 -1.034 -0.408 0.000
H4 1.246 -1.120 0.000
H5 2.012 0.606 0.000
H6 -1.829 0.154 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28292.20681.08801.08282.9763
N21.28291.40942.08332.01291.8714
O32.20681.40942.38923.21080.9733
H41.08802.08332.38921.88833.3288
H51.08282.01293.21081.88833.8678
H62.97631.87140.97333.32883.8678

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.012 N2 C1 H4 122.756
N2 C1 H5 116.358 N2 O3 H6 101.958
H4 C1 H5 120.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability