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All results from a given calculation for MgSO4 (Magnesium Sulfate)

using model chemistry: BLYP/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G**
 hartrees
Energy at 0K-899.081040
Energy at 298.15K-899.084190
HF Energy-899.081040
Nuclear repulsion energy374.700293
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 BLYP/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1080 1072 184.89      
2 A1 702 697 95.33      
3 A1 659 653 145.64      
4 A1 521 517 16.01      
5 A1 358 355 31.08      
6 A2 290 287 0.00      
7 B1 1247 1237 132.39      
8 B1 461 458 17.59      
9 B1 101 101 31.82      
10 B2 683 678 171.46      
11 B2 508 505 73.32      
12 B2 412 409 4.14      

Unscaled Zero Point Vibrational Energy (zpe) 3510.4 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 3483.4 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 BLYP/6-31G**
ABC
0.16250 0.07820 0.07769

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C2v

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