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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-169.535460
Energy at 298.15K-169.539373
HF Energy-168.912874
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/aug-cc-pVTZ
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' 3824 3644 98.93      
2 A' 3292 3137 1.16      
3 A' 3151 3002 3.21      
4 A' 1668 1589 5.62      
5 A' 1449 1381 10.88      
6 A' 1338 1275 74.76      
7 A' 1174 1119 8.73      
8 A' 921 878 108.13      
9 A' 532 507 6.45      
10 A" 969 924 34.12      
11 A" 801 764 6.23      
12 A" 417 397 124.77      

Unscaled Zero Point Vibrational Energy (zpe) 9767.6 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 9307.6 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/aug-cc-pVTZ
ABC
2.25978 0.39734 0.33792

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.035 0.000
N2 0.000 0.544 0.000
O3 -1.031 -0.406 0.000
H4 1.239 -1.115 0.000
H5 2.000 0.615 0.000
H6 -1.820 0.148 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27732.20121.08491.07872.9643
N21.27731.40232.07052.00081.8628
O32.20121.40232.37783.19810.9641
H41.08492.07052.37781.89013.3092
H51.07872.00083.19811.89013.8482
H62.96431.86280.96413.30923.8482

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.380 N2 C1 H4 122.245
N2 C1 H5 116.002 N2 O3 H6 102.257
H4 C1 H5 121.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability