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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-169.364138
Energy at 298.15K-169.368027
HF Energy-168.854408
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/6-31+G**
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' 3861 3627 98.57      
2 A' 3358 3154 2.07      
3 A' 3214 3019 2.87      
4 A' 1690 1587 4.75      
5 A' 1476 1386 6.06      
6 A' 1348 1266 88.56      
7 A' 1193 1121 6.22      
8 A' 918 862 107.17      
9 A' 533 501 6.91      
10 A" 977 917 43.71      
11 A" 801 753 6.12      
12 A" 397 373 156.89      

Unscaled Zero Point Vibrational Energy (zpe) 9883.3 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 9282.4 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/6-31+G**
ABC
2.22724 0.39404 0.33480

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.143 -0.034 0.000
N2 0.000 0.550 0.000
O3 -1.035 -0.411 0.000
H4 1.245 -1.113 0.000
H5 2.006 0.612 0.000
H6 -1.830 0.139 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28382.21011.08371.07802.9785
N21.28381.41222.07782.00681.8761
O32.21011.41222.38563.20800.9670
H41.08372.07782.38561.88553.3206
H51.07802.00683.20801.88553.8653
H62.97851.87610.96703.32063.8653

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.034 N2 C1 H4 122.486
N2 C1 H5 116.081 N2 O3 H6 102.481
H4 C1 H5 121.434
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability