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

using model chemistry: HF/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 HF/TZVP
 hartrees
Energy at 0K-114.460507
Energy at 298.15K-114.463102
HF Energy-114.460507
Nuclear repulsion energy35.621178
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 HF/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 4169 3788 79.62      
2 A 3394 3084 22.68      
3 A 3256 2958 31.93      
4 A 1609 1462 19.09      
5 A 1458 1325 44.21      
6 A 1270 1154 133.03      
7 A 1141 1037 51.05      
8 A 775 704 35.96      
9 A 407 369 129.19      

Unscaled Zero Point Vibrational Energy (zpe) 8739.5 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 7940.7 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 HF/TZVP
ABC
6.61618 1.00906 0.88840

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.680 0.030 -0.077
O2 0.663 -0.122 0.032
H3 -1.225 -0.876 0.099
H4 -1.108 0.973 0.215
H5 1.104 0.698 -0.111

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.35591.07181.07641.9051
O21.35592.03512.09040.9414
H31.07182.03511.85652.8192
H41.07642.09041.85652.2527
H51.90510.94142.81922.2527

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 110.752 O2 C1 H3 113.394
O2 C1 H4 118.042 H3 C1 H4 119.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability