return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: MP2=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVQZ
 hartrees
Energy at 0K-169.663736
Energy at 298.15K-169.667675
HF Energy-168.923924
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 MP2=FULL/cc-pVQZ
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 3696 106.22      
2 A' 3312 3170 1.17      
3 A' 3168 3032 3.27      
4 A' 1691 1618 5.32      
5 A' 1464 1401 12.35      
6 A' 1352 1294 77.45      
7 A' 1190 1139 9.66      
8 A' 945 904 106.99      
9 A' 538 515 6.65      
10 A" 983 941 34.03      
11 A" 812 777 6.09      
12 A" 428 410 126.91      

Unscaled Zero Point Vibrational Energy (zpe) 9871.6 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 9448.1 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 MP2=FULL/cc-pVQZ
ABC
2.30049 0.40122 0.34164

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.133 -0.036 0.000
N2 0.000 0.538 0.000
O3 -1.027 -0.401 0.000
H4 1.233 -1.112 0.000
H5 1.992 0.611 0.000
H6 -1.811 0.152 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27032.19061.08101.07472.9498
N21.27031.39122.05971.99311.8513
O32.19061.39122.36863.18340.9589
H41.08102.05972.36861.88273.2951
H51.07471.99313.18341.88273.8300
H62.94981.85130.95893.29513.8300

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.702 N2 C1 H4 122.126
N2 C1 H5 116.163 N2 O3 H6 102.388
H4 C1 H5 121.711
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability