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

using model chemistry: QCISD(TQ)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at QCISD(TQ)/cc-pVDZ
 hartrees
Energy at 0K-114.765317
Energy at 298.15K-114.767906
HF Energy-114.423209
Nuclear repulsion energy35.033616
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 QCISD(TQ)/cc-pVDZ
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 3837 3837        
2 A 3265 3265        
3 A 3123 3123        
4 A 1489 1489        
5 A 1388 1388        
6 A 1213 1213        
7 A 1062 1062        
8 A 704 704        
9 A 456 456        

Unscaled Zero Point Vibrational Energy (zpe) 8268.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8268.3 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 QCISD(TQ)/cc-pVDZ
ABC
6.21716 0.98628 0.86311

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.686 0.027 -0.079
O2 0.677 -0.126 0.027
H3 -1.235 -0.899 0.123
H4 -1.131 0.991 0.210
H5 1.070 0.752 -0.077

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37551.09581.10031.9000
O21.37552.06462.13300.9674
H31.09582.06461.89542.8427
H41.10032.13301.89542.2330
H51.90000.96742.84272.2330

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 107.082 O2 C1 H3 112.834
O2 C1 H4 118.554 H3 C1 H4 119.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability