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: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-169.396206
Energy at 298.15K-169.400148
HF Energy-168.880264
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 CCD/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' 3887 3712 55.79      
2 A' 3266 3119 5.77      
3 A' 3137 2996 4.22      
4 A' 1750 1671 0.65      
5 A' 1494 1427 40.66      
6 A' 1405 1342 67.85      
7 A' 1222 1167 9.90      
8 A' 983 939 87.75      
9 A' 549 524 7.56      
10 A" 974 930 39.84      
11 A" 808 772 4.55      
12 A" 418 400 166.92      

Unscaled Zero Point Vibrational Energy (zpe) 9945.8 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 9499.2 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 CCD/6-311G*
ABC
2.30067 0.39939 0.34031

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.135 -0.040 0.000
N2 0.000 0.538 0.000
O3 -1.029 -0.394 0.000
H4 1.236 -1.125 0.000
H5 2.009 0.603 0.000
H6 -1.821 0.145 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27382.19321.09031.08502.9620
N21.27381.38882.07252.01041.8632
O32.19321.38882.38033.19800.9579
H41.09032.07252.38031.89343.3104
H51.08502.01043.19801.89343.8579
H62.96201.86320.95793.31043.8579

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.842 N2 C1 H4 122.290
N2 C1 H5 116.702 N2 O3 H6 103.590
H4 C1 H5 121.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability