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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-169.466354
Energy at 298.15K-169.470282
HF Energy-168.889919
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/6-311G**
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' 3911 3710 102.19      
2 A' 3304 3134 3.39      
3 A' 3162 2999 3.92      
4 A' 1680 1594 2.99      
5 A' 1467 1392 16.30      
6 A' 1364 1294 80.96      
7 A' 1195 1133 9.67      
8 A' 958 909 99.52      
9 A' 537 510 5.83      
10 A" 959 910 37.05      
11 A" 809 767 5.73      
12 A" 418 397 138.55      

Unscaled Zero Point Vibrational Energy (zpe) 9882.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 9374.2 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/6-311G**
ABC
2.27815 0.39830 0.33902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.046 0.000
N2 0.000 0.540 0.000
O3 -1.033 -0.393 0.000
H4 1.234 -1.130 0.000
H5 2.008 0.599 0.000
H6 -1.808 0.172 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28012.19921.08841.08232.9550
N21.28011.39182.07622.00861.8455
O32.19921.39182.38423.19870.9593
H41.08842.07622.38421.89413.3095
H51.08232.00863.19871.89413.8401
H62.95501.84550.95933.30953.8401

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.723 N2 C1 H4 122.258
N2 C1 H5 116.229 N2 O3 H6 101.855
H4 C1 H5 121.513
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability