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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-491.249339
Energy at 298.15K 
HF Energy-491.151317
Nuclear repulsion energy76.176062
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 B2PLYP=FULLultrafine/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' 2508 2508 10.77      
2 A' 2163 2163 1.83      
3 A' 961 961 18.83      
4 A' 630 630 1.29      
5 A' 318 318 4.14      
6 A" 355 355 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 3466.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3466.5 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 B2PLYP=FULLultrafine/6-31G
ABC
9.23356 0.18025 0.17680

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.072 -1.035 0.000
C2 0.000 0.730 0.000
N3 -0.019 1.915 0.000
H4 1.292 -1.225 0.000

Atom - Atom Distances (Å)
  S1 C2 N3 H4
S11.76702.95101.3774
C21.76701.18522.3440
N32.95101.18523.4035
H41.37742.34403.4035

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 176.723 C2 S1 H4 95.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability