return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HCN (Hydrogen cyanide)

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-92.880658
Energy at 298.15K-92.880854
HF Energy-92.880658
Nuclear repulsion energy24.294432
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 HF/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3638 3289 74.01 16.01 0.26 0.41
2 Σ 2423 2191 12.52 58.27 0.13 0.23
3 Π 873 789 49.16 1.50 0.75 0.86
3 Π 873 789 49.16 1.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3903.6 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 3529.6 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 HF/6-31+G**
B
1.53145

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.491
H2 0.000 0.000 -1.551
N3 0.000 0.000 0.642

Atom - Atom Distances (Å)
  C1 H2 N3
C11.06021.1333
H21.06022.1935
N31.13332.1935

picture of Hydrogen cyanide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 N3 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.072      
2 H 0.285      
3 N -0.357      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -3.303 3.303
CHELPG        
AIM        
ESP 0.000 0.000 -3.267 3.267


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.893 0.000 0.000
y 0.000 -11.893 0.000
z 0.000 0.000 -9.726
Traceless
 xyz
x -1.083 0.000 0.000
y 0.000 -1.083 0.000
z 0.000 0.000 2.167
Polar
3z2-r24.334
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.399 0.000 0.000
y 0.000 1.399 0.000
z 0.000 0.000 3.217


<r2> (average value of r2) Å2
<r2> 13.718
(<r2>)1/2 3.704