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

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-490.825441
Energy at 298.15K-490.826032
HF Energy-490.386749
Nuclear repulsion energy78.532051
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 MP3=FULL/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 A' 2822 2822 0.12      
2 A' 2400 2400 10.38      
3 A' 1035 1035 15.36      
4 A' 718 718 0.76      
5 A' 329 329 4.84      
6 A" 380 380 2.29      

Unscaled Zero Point Vibrational Energy (zpe) 3841.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3841.7 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 MP3=FULL/6-31G**
ABC
9.82760 0.19178 0.18810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.069 -1.004 0.000
C2 0.000 0.700 0.000
N3 -0.020 1.860 0.000
H4 1.253 -1.160 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.70532.86481.3316
C21.70531.16062.2427
N32.86481.16063.2778
H41.33162.24273.2778

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 176.669 C2 S1 H4 94.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability