WebMO Job Summary
395578: CHON cyanic acid (atoms only), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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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 (397151)
CPU time
26.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-168.697236142
1
-168.697236142
2
-168.697236142
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
677.58681
22.60186311959
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'
459.2733
13.9605
2
A"
514.0571
2.8009
3
A'
1092.7327
72.7676
4
A'
1252.7505
91.8208
5
A'
2365.8033
135.0322
6
A'
3758.8125
157.7000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS