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All results from a given calculation for HOCN (cyanic acid)

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

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/6-31+G**
 hartrees
Energy at 0K-168.210781
Energy at 298.15K-168.211691
HF Energy-167.732248
Nuclear repulsion energy57.911796
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3915 3647 162.04      
2 A' 2459 2291 114.92      
3 A' 1275 1188 102.23      
4 A' 1116 1039 67.41      
5 A' 441 411 15.81      
6 A" 499 465 4.10      

Unscaled Zero Point Vibrational Energy (zpe) 4852.1 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4520.2 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/6-31+G**
ABC
22.49276 0.35061 0.34522

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.101 1.338 0.000
C2 0.000 0.182 0.000
O3 -0.021 -1.122 0.000
H4 0.875 -1.478 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.16032.46172.9798
C21.16031.30471.8759
O32.46171.30470.9631
H42.97981.87590.9631

picture of cyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 174.083 C2 O3 H4 110.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability