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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-169.388776
Energy at 298.15K-169.392661
HF Energy-168.856374
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 MP4/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' 3830 3703        
2 A' 3271 3163        
3 A' 3131 3028        
4 A' 1663 1608        
5 A' 1444 1396        
6 A' 1345 1301        
7 A' 1171 1132        
8 A' 914 884        
9 A' 523 506        
10 A" 934 903        
11 A" 790 764        
12 A" 412 399        

Unscaled Zero Point Vibrational Energy (zpe) 9713.8 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 9392.3 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 MP4/cc-pVDZ
ABC
2.20496 0.39294 0.33351

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.145 -0.050 0.000
N2 0.000 0.550 0.000
O3 -1.040 -0.397 0.000
H4 1.240 -1.147 0.000
H5 2.032 0.594 0.000
H6 -1.820 0.177 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.29272.21311.10161.09542.9739
N21.29271.40652.10202.03231.8578
O32.21311.40652.40113.22790.9679
H41.10162.10202.40111.91243.3345
H51.09542.03233.22791.91243.8743
H62.97391.85780.96793.33453.8743

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.080 N2 C1 H4 122.581
N2 C1 H5 116.399 N2 O3 H6 101.365
H4 C1 H5 121.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability