WebMO Job Summary
395536: CHON cyanic acid, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CHNO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-168.697236142 Hartree
ZPE
0.021514 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-168.672381 Hartree
Enthalpy
-168.671436 Hartree
Free Energy
-168.698844 Hartree
C
v
8.983 cal/mol-K
Entropy
57.684 cal/mol-K
Dipole Moment
3.9949 Debye
Server
class (397109)
CPU time
51 sec
Geometry Sequence Energies
Step
Energy (au)
0
-168.664226376
1
-168.692768163
2
-168.696240274
3
-168.697109631
4
-168.697226179
5
-168.697236142
6
-168.697236142
7
-168.697236142
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
677.58658
22.60185544761
b
10.64938
0.35522508041
c
10.48460
0.34972861125
Partial Charges
Atom
Symbol
Charge
1
O
-0.336670
2
C
0.207179
3
N
-0.188108
4
H
0.317600
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
459.2729
13.9604
2
A"
514.0566
2.8009
3
A'
1092.7331
72.7674
4
A'
1252.7512
91.8211
5
A'
2365.8049
135.0324
6
A'
3758.8100
157.6998
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP.