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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-169.530652
Energy at 298.15K-169.534608
HF Energy-168.911644
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 MP3/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' 3946 3727 92.34      
2 A' 3296 3114 3.43      
3 A' 3167 2992 3.32      
4 A' 1757 1659 2.26      
5 A' 1489 1406 21.30      
6 A' 1393 1316 74.56      
7 A' 1217 1150 12.37      
8 A' 981 927 98.38      
9 A' 545 515 6.58      
10 A" 1008 953 34.71      
11 A" 817 772 4.01      
12 A" 415 392 130.25      

Unscaled Zero Point Vibrational Energy (zpe) 10015.3 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 9461.5 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 MP3/cc-pVTZ
ABC
2.31637 0.40170 0.34233

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.131 -0.035 0.000
N2 0.000 0.537 0.000
O3 -1.026 -0.399 0.000
H4 1.234 -1.113 0.000
H5 1.998 0.607 0.000
H6 -1.810 0.147 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.26732.18801.08321.07772.9472
N21.26731.38842.06001.99881.8516
O32.18801.38842.37043.18650.9553
H41.08322.06002.37041.88153.2947
H51.07771.99883.18651.88153.8354
H62.94721.85160.95533.29473.8354

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.874 N2 C1 H4 122.222
N2 C1 H5 116.701 N2 O3 H6 102.814
H4 C1 H5 121.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability