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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-169.072220
Energy at 298.15K-169.076098
HF Energy-168.760025
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 CID/6-31G
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' 3786 3541 52.01      
2 A' 3325 3109 5.87      
3 A' 3208 3000 1.37      
4 A' 1756 1643 1.21      
5 A' 1516 1418 9.08      
6 A' 1372 1283 86.79      
7 A' 1227 1147 6.70      
8 A' 843 788 74.01      
9 A' 521 487 9.74      
10 A" 1050 982 48.21      
11 A" 807 755 0.61      
12 A" 396 370 219.00      

Unscaled Zero Point Vibrational Energy (zpe) 9904.0 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 9262.2 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 CID/6-31G
ABC
2.18776 0.37993 0.32371

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.155 0.005 0.000
N2 0.000 0.563 0.000
O3 -1.046 -0.452 0.000
H4 1.290 -1.073 0.000
H5 2.017 0.660 0.000
H6 -1.873 0.055 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.28292.24781.08641.08263.0289
N21.28291.45702.08312.01961.9410
O32.24781.45702.41653.25850.9702
H41.08642.08312.41651.87973.3578
H51.08262.01963.25851.87973.9373
H63.02891.94100.97023.35783.9373

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.087 N2 C1 H4 122.877
N2 C1 H5 116.994 N2 O3 H6 104.403
H4 C1 H5 120.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability