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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-169.368079
Energy at 298.15K-169.371982
HF Energy-168.855420
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/6-31+G**
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' 3916 3690 83.06      
2 A' 3338 3146 4.00      
3 A' 3209 3024 3.50      
4 A' 1752 1651 2.07      
5 A' 1492 1406 9.75      
6 A' 1382 1302 86.16      
7 A' 1214 1144 7.37      
8 A' 952 897 93.91      
9 A' 542 511 7.04      
10 A" 998 940 39.51      
11 A" 801 755 3.86      
12 A" 388 366 158.52      

Unscaled Zero Point Vibrational Energy (zpe) 9991.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 9414.8 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/6-31+G**
ABC
2.25264 0.39582 0.33666

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.139 -0.031 0.000
N2 0.000 0.547 0.000
O3 -1.032 -0.409 0.000
H4 1.244 -1.111 0.000
H5 2.007 0.610 0.000
H6 -1.830 0.130 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27772.20361.08461.07952.9738
N21.27771.40702.07322.00831.8773
O32.20361.40702.38193.20550.9634
H41.08462.07322.38191.88263.3156
H51.07952.00833.20551.88263.8676
H62.97381.87730.96343.31563.8676

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.235 N2 C1 H4 122.502
N2 C1 H5 116.599 N2 O3 H6 103.146
H4 C1 H5 120.898
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability