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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-169.348154
Energy at 298.15K-169.352071
HF Energy-168.847346
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' 3880 3625 77.48      
2 A' 3360 3139 4.56      
3 A' 3221 3010 2.59      
4 A' 1702 1590 2.38      
5 A' 1488 1390 7.43      
6 A' 1360 1271 87.92      
7 A' 1204 1125 9.34      
8 A' 940 878 93.78      
9 A' 532 497 6.85      
10 A" 973 909 34.62      
11 A" 814 761 4.68      
12 A" 419 392 144.02      

Unscaled Zero Point Vibrational Energy (zpe) 9945.5 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9293.1 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
2.23080 0.39593 0.33625

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 1.140 -0.038 0.000
N2 0.000 0.549 0.000
O3 -1.034 -0.406 0.000
H4 1.242 -1.117 0.000
H5 2.007 0.602 0.000
H6 -1.821 0.152 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28272.20491.08301.07782.9671
N21.28271.40792.07812.00811.8635
O32.20491.40792.38433.20390.9652
H41.08302.07812.38431.88083.3155
H51.07782.00813.20391.88083.8545
H62.96711.86350.96523.31553.8545

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 109.980 N2 C1 H4 122.678
N2 C1 H5 116.308 N2 O3 H6 101.865
H4 C1 H5 121.014
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability