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: QCISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-169.431741
Energy at 298.15K-169.435666
HF Energy-168.890070
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/6-311G**
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' 3919 3739 82.44      
2 A' 3268 3118 5.50      
3 A' 3139 2995 5.21      
4 A' 1721 1642 0.42      
5 A' 1476 1408 21.46      
6 A' 1382 1319 73.44      
7 A' 1203 1148 11.19      
8 A' 963 919 92.23      
9 A' 541 516 5.89      
10 A" 974 929 32.70      
11 A" 801 764 4.07      
12 A" 408 389 138.01      

Unscaled Zero Point Vibrational Energy (zpe) 9897.2 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 9443.0 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/6-311G**
ABC
2.27441 0.39800 0.33872

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.137 -0.041 0.000
N2 0.000 0.541 0.000
O3 -1.033 -0.397 0.000
H4 1.238 -1.126 0.000
H5 2.012 0.601 0.000
H6 -1.812 0.160 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27752.19871.09031.08472.9560
N21.27751.39532.07682.01271.8517
O32.19871.39532.38443.20370.9581
H41.09032.07682.38441.89273.3098
H51.08472.01273.20371.89273.8491
H62.95601.85170.95813.30983.8491

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.622 N2 C1 H4 122.395
N2 C1 H5 116.634 N2 O3 H6 102.178
H4 C1 H5 120.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability