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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCD/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 CCD/cc-pVDZ
 hartrees
Energy at 0K-169.367543
Energy at 298.15K-169.371468
HF Energy-168.858401
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 CCD/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' 3885 3717 83.62      
2 A' 3287 3145 5.17      
3 A' 3156 3019 3.17      
4 A' 1742 1666 1.23      
5 A' 1470 1407 21.97      
6 A' 1382 1322 67.24      
7 A' 1201 1149 11.54      
8 A' 966 924 87.11      
9 A' 539 515 5.97      
10 A" 978 936 31.87      
11 A" 804 769 3.26      
12 A" 408 390 131.60      

Unscaled Zero Point Vibrational Energy (zpe) 9908.9 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9479.9 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 CCD/cc-pVDZ
ABC
2.25375 0.39760 0.33798

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.138 -0.047 0.000
N2 0.000 0.543 0.000
O3 -1.033 -0.393 0.000
H4 1.234 -1.142 0.000
H5 2.025 0.594 0.000
H6 -1.818 0.169 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28152.19831.09961.09412.9631
N21.28151.39402.08902.02531.8558
O32.19831.39402.38843.21310.9644
H41.09962.08902.38841.90733.3217
H51.09412.02533.21311.90733.8657
H62.96311.85580.96443.32173.8657

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.429 N2 C1 H4 122.460
N2 C1 H5 116.756 N2 O3 H6 102.249
H4 C1 H5 120.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability