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All results from a given calculation for H3BO3 (Boric acid)

using model chemistry: mPW1PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3H 1A'
Energy calculated at mPW1PW91/6-31+G**
 hartrees
Energy at 0K-252.442588
Energy at 298.15K-252.447245
Nuclear repulsion energy116.279407
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 mPW1PW91/6-31+G**
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' 3938 3748 0.00      
2 A' 1019 970 0.00      
3 A' 885 842 0.00      
4 A" 675 643 107.51      
5 A" 441 420 365.42      
6 E' 3937 3747 120.76      
6 E' 3937 3747 120.75      
7 E' 1470 1399 467.91      
7 E' 1470 1399 467.96      
8 E' 1016 967 174.80      
8 E' 1016 967 174.79      
9 E' 425 405 33.84      
9 E' 425 405 33.84      
10 E" 540 514 0.00      
10 E" 540 514 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10867.6 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 10343.8 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 mPW1PW91/6-31+G**
ABC
0.33298 0.33298 0.16649

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31+G** An error occurred on the server when processing the URL. Please contact the system administrator.

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