WebMO Job Summary
574855: C7H3F3 2-trifluoromethylbenzene 2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
3
F
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-567.945643997 Hartree
ZPE
0.080295 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-567.857355 Hartree
Enthalpy
-567.856411 Hartree
Free Energy
-567.900105 Hartree
C
v
29.272 cal/mol-K
Entropy
91.962 cal/mol-K
Dipole Moment
3.1559 Debye
Server
batch (587912)
CPU time
1023.8 sec
Geometry Sequence Energies
Step
Energy
0
-567.945466654
1
-567.945616052
2
-567.945640721
3
-567.945643548
4
-567.945643997
5
-567.945643997
6
-567.945643997
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.11289
0.10383483363
b
0.93055
0.03103980688
c
0.82043
0.02736659906
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
11.7980
0.5097
2
A"
123.4471
0.0119
3
A'
188.0283
0.2578
4
A"
312.8374
0.5536
5
A'
324.2544
3.1869
6
A'
400.8404
1.0275
7
A"
434.3365
0.0492
8
A'
439.3016
116.9779
9
A"
492.9215
1.5804
10
A'
573.7334
0.5614
11
A"
575.7744
0.0166
12
A'
659.7242
16.9768
13
A"
665.6174
0.9211
14
A'
768.9396
7.9299
15
A"
786.8763
52.6878
16
A'
872.8467
54.0218
17
A"
911.8028
2.6682
18
A"
956.9127
1.2382
19
A'
1051.8236
25.0041
20
A'
1109.6858
95.2274
21
A'
1154.0809
53.8413
22
A'
1191.5839
63.8273
23
A"
1199.6470
260.0008
24
A'
1228.7036
124.9837
25
A'
1323.3025
9.7411
26
A'
1330.8264
216.3947
27
A'
1471.4051
0.8862
28
A'
1487.2811
32.4028
29
A'
1523.5190
12.2155
30
A'
2031.2525
0.8703
31
A'
3191.9418
2.9623
32
A'
3219.7419
0.7315
33
A'
3230.5591
12.8903
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521