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All results from a given calculation for CH2NOH (formaldoxime)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-169.447084
Energy at 298.15K-169.450978
HF Energy-168.905572
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 CCSD/TZVP
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' 3882 3705 72.85      
2 A' 3288 3138 4.35      
3 A' 3162 3017 4.39      
4 A' 1731 1652 1.08      
5 A' 1488 1420 11.24      
6 A' 1379 1317 81.06      
7 A' 1214 1158 7.55      
8 A' 941 898 96.27      
9 A' 543 518 5.97      
10 A" 974 930 35.53      
11 A" 796 760 4.10      
12 A" 380 363 144.80      

Unscaled Zero Point Vibrational Energy (zpe) 9888.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 9437.7 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 CCSD/TZVP
ABC
2.27191 0.39728 0.33815

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.136 -0.028 0.000
N2 0.000 0.543 0.000
O3 -1.031 -0.410 0.000
H4 1.247 -1.109 0.000
H5 2.003 0.616 0.000
H6 -1.820 0.139 0.000

Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C11.27172.20001.08591.08052.9604
N21.27171.40422.07002.00431.8641
O32.20001.40422.38283.20260.9614
H41.08592.07002.38281.88313.3112
H51.08052.00433.20261.88313.8524
H62.96041.86410.96143.31123.8524

picture of formaldoxime state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 O3 110.506 N2 C1 H4 122.615
N2 C1 H5 116.651 N2 O3 H6 102.382
H4 C1 H5 120.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability