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All results from a given calculation for CH2OH (Hydroxymethyl radical)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-114.811944
Energy at 298.15K-114.814531
HF Energy-114.459778
Nuclear repulsion energy35.281974
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 3892 3714 47.74      
2 A 3309 3159 15.42      
3 A 3167 3022 22.62      
4 A 1529 1459 13.21      
5 A 1397 1334 26.54      
6 A 1217 1161 98.33      
7 A 1086 1037 50.76      
8 A 711 679 52.15      
9 A 443 423 100.28      

Unscaled Zero Point Vibrational Energy (zpe) 8375.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 7993.8 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 CCSD/TZVP
ABC
6.40301 0.99567 0.87301

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.685 0.028 -0.074
O2 -0.671 -0.125 0.028
H3 1.228 -0.886 0.105
H4 1.115 0.982 0.206
H5 -1.084 0.734 -0.093

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36911.07871.08311.9045
O21.36912.04792.10930.9605
H31.07872.04791.87462.8300
H41.08312.10931.87462.2328
H51.90450.96052.83002.2328

picture of Hydroxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O2 H5 108.394 O2 C1 H3 113.034
O2 C1 H4 118.202 H3 C1 H4 120.262
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability