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All results from a given calculation for HClO4 (perchloric acid)

using model chemistry: HSEh1PBE/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 HSEh1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-761.103629
Energy at 298.15K-761.107647
HF Energy-761.103629
Nuclear repulsion energy292.539344
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 HSEh1PBE/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' 3746 3603 130.76      
2 A' 1331 1281 221.27      
3 A' 1213 1166 102.73      
4 A' 1048 1008 83.51      
5 A' 728 701 181.77      
6 A' 562 541 13.82      
7 A' 548 527 9.82      
8 A' 401 386 4.66      
9 A" 1258 1210 266.78      
10 A" 569 547 23.90      
11 A" 412 396 12.45      
12 A" 184 177 82.67      

Unscaled Zero Point Vibrational Energy (zpe) 6000.1 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 5770.9 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 HSEh1PBE/aug-cc-pVTZ
ABC
0.18181 0.17351 0.17112

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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