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All results from a given calculation for HSCN (thiocyanic acid)

using model chemistry: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-490.887999
Energy at 298.15K-490.888559
HF Energy-490.437315
Nuclear repulsion energy78.155104
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 QCISD/TZVP
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' 2734 2612 0.16      
2 A' 2283 2181 4.57      
3 A' 998 953 12.99      
4 A' 685 654 0.75      
5 A' 322 308 4.10      
6 A" 370 353 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 3695.5 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3530.3 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 QCISD/TZVP
ABC
9.64913 0.18993 0.18626

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.075 -1.010 0.000
C2 0.000 0.707 0.000
N3 -0.009 1.867 0.000
H4 1.260 -1.162 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.71822.87761.3433
C21.71821.16032.2544
N32.87761.16033.2848
H41.34332.25443.2848

picture of thiocyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S1 C2 N3 177.053 C2 S1 H4 94.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability