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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-169.536970
Energy at 298.15K-169.540905
HF Energy-168.910874
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/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' 3889 3715 85.86      
2 A' 3270 3124 3.72      
3 A' 3143 3003 4.54      
4 A' 1731 1654 1.34      
5 A' 1476 1410 18.53      
6 A' 1377 1316 72.53      
7 A' 1202 1148 11.82      
8 A' 955 912 97.09      
9 A' 539 515 6.62      
10 A" 1001 956 32.72      
11 A" 807 771 4.54      
12 A" 413 394 126.58      

Unscaled Zero Point Vibrational Energy (zpe) 9899.7 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 9459.2 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 QCISD/cc-pVTZ
ABC
2.28862 0.39905 0.33980

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.135 -0.033 0.000
N2 0.000 0.541 0.000
O3 -1.029 -0.404 0.000
H4 1.240 -1.112 0.000
H5 2.002 0.610 0.000
H6 -1.814 0.146 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27122.19561.08491.07942.9544
N21.27121.39702.06622.00271.8567
O32.19561.39702.37713.19610.9586
H41.08492.06622.37711.88383.3033
H51.07942.00273.19611.88383.8440
H62.95441.85670.95863.30333.8440

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.660 N2 C1 H4 122.361
N2 C1 H5 116.630 N2 O3 H6 102.435
H4 C1 H5 121.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability