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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-169.372262
Energy at 298.15K-169.376175
HF Energy-168.857915
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/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' 3862 3658 82.12      
2 A' 3281 3108 5.07      
3 A' 3149 2983 3.95      
4 A' 1728 1637 0.72      
5 A' 1463 1386 20.97      
6 A' 1374 1301 67.05      
7 A' 1192 1129 12.02      
8 A' 948 898 92.16      
9 A' 534 506 5.91      
10 A" 972 921 30.80      
11 A" 799 757 3.74      
12 A" 408 386 129.42      

Unscaled Zero Point Vibrational Energy (zpe) 9854.8 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 9335.4 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/cc-pVDZ
ABC
2.23858 0.39624 0.33665

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.046 0.000
N2 0.000 0.545 0.000
O3 -1.035 -0.395 0.000
H4 1.237 -1.142 0.000
H5 2.026 0.595 0.000
H6 -1.819 0.169 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28382.20241.09991.09422.9661
N21.28381.39882.09202.02681.8575
O32.20241.39882.39163.21750.9656
H41.09992.09202.39161.90763.3250
H51.09422.02683.21751.90763.8687
H62.96611.85750.96563.32503.8687

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.298 N2 C1 H4 122.524
N2 C1 H5 116.697 N2 O3 H6 101.994
H4 C1 H5 120.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability