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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-169.395428
Energy at 298.15K-169.399317
HF Energy-168.856744
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 CCSD(T)=FULL/cc-pVDZ
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' 3830 3689        
2 A' 3269 3149        
3 A' 3132 3016        
4 A' 1681 1619        
5 A' 1449 1396        
6 A' 1353 1303        
7 A' 1176 1132        
8 A' 918 884        
9 A' 526 506        
10 A" 942 907        
11 A" 786 757        
12 A" 412 397        

Unscaled Zero Point Vibrational Energy (zpe) 9736.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 9378.2 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 CCSD(T)=FULL/cc-pVDZ
ABC
2.20973 0.39391 0.33431

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.144 -0.049 0.000
N2 0.000 0.549 0.000
O3 -1.039 -0.397 0.000
H4 1.238 -1.146 0.000
H5 2.031 0.593 0.000
H6 -1.820 0.174 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29062.21001.10101.09482.9716
N21.29061.40512.09942.03101.8579
O32.21001.40512.39733.22500.9673
H41.10102.09942.39731.91073.3309
H51.09482.03103.22501.91073.8729
H62.97161.85790.96733.33093.8729

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.058 N2 C1 H4 122.561
N2 C1 H5 116.496 N2 O3 H6 101.493
H4 C1 H5 120.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability