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All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

using model chemistry: TPSSh/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-140.032599
Energy at 298.15K-140.034762
HF Energy-140.032599
Nuclear repulsion energy54.890351
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 TPSSh/aug-cc-pVTZ
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' 3771 3640 121.82      
2 A' 3151 3041 6.16      
3 A' 1784 1722 376.73      
4 A' 1364 1317 3.32      
5 A' 995 960 149.84      
6 A' 938 905 20.03      
7 A' 643 621 74.22      
8 A' 357 344 14.38      
9 A" 3223 3111 0.05      
10 A" 787 759 30.25      
11 A" 602 581 79.09      
12 A" 324 313 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 8968.7 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 8656.5 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 TPSSh/aug-cc-pVTZ
ABC
6.98905 0.26977 0.26556

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

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