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All results from a given calculation for H2OO (water oxide)

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-151.422934
Energy at 298.15K 
HF Energy-151.422934
Nuclear repulsion energy34.391094
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 wB97X-D/LANL2DZ
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' 3730 3730 38.61 89.40 0.12 0.21
2 A' 1597 1597 105.09 10.22 0.50 0.67
3 A' 793 793 156.67 4.54 0.75 0.86
4 A' 650 650 183.94 3.86 0.12 0.21
5 A" 3900 3900 152.96 39.08 0.75 0.86
6 A" 854 854 13.54 10.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5761.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5761.2 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 wB97X-D/LANL2DZ
ABC
9.97959 0.74006 0.70940

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ An error occurred on the server when processing the URL. Please contact the system administrator.

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