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

using model chemistry: QCISD/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/cc-pVDZ
 hartrees
Energy at 0K-114.758134
Energy at 298.15K-114.760723
HF Energy-114.423428
Nuclear repulsion energy35.078927
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3869 3712 48.83      
2 A 3279 3146 22.01      
3 A 3138 3011 23.94      
4 A 1497 1437 13.41      
5 A 1394 1338 31.70      
6 A 1221 1171 83.96      
7 A 1070 1026 41.00      
8 A 709 680 47.70      
9 A 451 432 89.28      

Unscaled Zero Point Vibrational Energy (zpe) 8313.7 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7976.2 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/cc-pVDZ
ABC
6.23988 0.98840 0.86522

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.685 0.024 -0.031
O2 0.678 -0.126 0.010
H3 -1.250 -0.904 0.049
H4 -1.136 1.014 0.079
H5 1.070 0.755 -0.028

Atom - Atom Distances (Å)
  C1 O2 H3 H4 H5
C11.37211.08981.09281.9010
O21.37212.07932.14390.9649
H31.08982.07931.92152.8530
H41.09282.14391.92152.2241
H51.90100.96492.85302.2241

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 107.586 O2 C1 H3 114.768
O2 C1 H4 120.438 H3 C1 H4 123.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability