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

using model chemistry: CCSD/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-114.908812
Energy at 298.15K-114.911325
HF Energy-114.472390
Nuclear repulsion energy35.436505
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/cc-pVQZ
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 3722 63.55      
2 A 3308 3144 9.75      
3 A 3168 3011 18.03      
4 A 1512 1437 10.11      
5 A 1392 1323 31.55      
6 A 1230 1169 100.31      
7 A 1076 1023 45.34      
8 A 606 576 74.46      
9 A 421 400 65.70      

Unscaled Zero Point Vibrational Energy (zpe) 8313.4 cm-1
Scaled (by 0.9505) Zero Point Vibrational Energy (zpe) 7901.9 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/cc-pVQZ
ABC
6.49071 1.00500 0.87861

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.682 0.027 -0.065
O2 -0.668 -0.125 0.022
H3 1.231 -0.882 0.104
H4 1.112 0.989 0.171
H5 -1.086 0.730 -0.061

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.36141.07591.07941.9022
O21.36142.04652.10510.9554
H31.07592.04651.87582.8276
H41.07942.10511.87582.2248
H51.90220.95542.82762.2248

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 109.112 O2 C1 H3 113.692
O2 C1 H4 118.733 H3 C1 H4 120.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability