WebMO Job Summary
34: C2H3Fmono, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
3
F
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-176.881952398 Hartree
ZPE
0.047659 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-176.831062 Hartree
Enthalpy
-176.830117 Hartree
Free Energy
-176.858572 Hartree
C
v
9.105 cal/mol-K
Entropy
59.887 cal/mol-K
Dipole Moment
1.5274 Debye
Server
localhost (579)
CPU time
6.6 sec
Geometry Sequence Energies
Step
Energy
0
-176.850911238
1
-176.875725936
2
-176.881848232
3
-176.881949338
4
-176.881952398
5
-176.881952398
6
-176.881952398
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
67.11689
2.23877846854
b
10.82184
0.36097772680
c
9.31922
0.31085571873
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
523.7344
5.4092(1.6275)
2
A"
800.5671
0.0596(9.6696)
3
A"
1026.0823
73.7419(2.8379)
4
A'
1033.2006
47.6423(5.4059)
5
A"
1094.5611
18.1745(2.5202)
6
A'
1286.6945
113.4353(2.6723)
7
A'
1457.3661
1.3068(21.9105)
8
A'
1560.9365
7.7498(4.4058)
9
A'
1893.9736
113.3855(27.0829)
10
A'
3362.1011
0.5182(63.2682)
11
A'
3425.8165
9.2124(101.8873)
12
A'
3454.9758
9.4249(34.9372)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944