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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-168.243601
Energy at 298.15K-168.247395
HF Energy-167.892333
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 QCISD/3-21G
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' 3469 3362 11.37      
2 A' 3220 3121 8.06      
3 A' 3117 3021 2.02      
4 A' 1623 1573 2.76      
5 A' 1475 1429 7.07      
6 A' 1318 1278 69.21      
7 A' 1188 1151 7.87      
8 A' 847 821 40.20      
9 A' 495 480 10.07      
10 A" 994 963 44.38      
11 A" 778 754 0.73      
12 A" 356 345 164.15      

Unscaled Zero Point Vibrational Energy (zpe) 9440.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9149.3 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 QCISD/3-21G
ABC
2.03478 0.37288 0.31513

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.161 0.016 0.000
N2 0.000 0.589 0.000
O3 -1.052 -0.486 0.000
H4 1.292 -1.066 0.000
H5 2.037 0.660 0.000
H6 -1.879 0.069 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29532.26971.08941.08683.0408
N21.29531.50422.09952.03781.9496
O32.26971.50422.41463.29450.9957
H41.08942.09952.41461.87993.3676
H51.08682.03783.29451.87993.9599
H63.04081.94960.99573.36763.9599

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 108.102 N2 C1 H4 123.151
N2 C1 H5 117.352 N2 O3 H6 100.521
H4 C1 H5 119.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability