WebMO Job Summary
611583: C3H5O2(+1), 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 Geom=Connectivity
Stoichiometry
C
3
H
5
O
2
(1+)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-267.548323652 Hartree
ZPE
0.075999 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-267.465801 Hartree
Enthalpy
-267.464857 Hartree
Free Energy
-267.503386 Hartree
C
v
19.881 cal/mol-K
Entropy
81.090 cal/mol-K
Dipole Moment
3.8558 Debye
Server
batch (624864)
CPU time
1962.5 sec
Geometry Sequence Energies
Step
Energy
0
-267.471235190
1
-267.516029007
2
-267.511137024
3
-267.539420642
4
-267.541789085
5
-267.546357410
6
-267.547100314
7
-267.547610131
8
-267.548029780
9
-267.548190257
10
-267.548262054
11
-267.548302137
12
-267.548322186
13
-267.548323652
14
-267.548323652
15
-267.548323652
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
28.68252
0.95674588318
b
2.11310
0.07048542896
c
2.02106
0.06741530502
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
23.0210
0.0087
2
A'
98.5245
64.9289
3
A'
152.3988
141.0954
4
A"
253.6004
0.7733
5
A'
326.0451
43.9669
6
A"
633.0295
30.4989
7
A'
681.6442
27.5600
8
A'
807.6255
91.2554
9
A"
819.6406
0.9326
10
A"
899.3123
13.4375
11
A'
1126.3192
68.2832
12
A"
1239.3839
1.4951
13
A'
1245.8783
163.7793
14
A'
1347.9174
5.1752
15
A'
1366.4508
44.0872
16
A"
1405.3578
17.5765
17
A'
1481.0119
10.3409
18
A'
1515.4011
5.5045
19
A'
2396.2814
935.9858
20
A'
2926.3909
68.8841
21
A'
3089.7499
3.2685
22
A'
3132.2570
4.7489
23
A"
3158.3382
2.0491
24
A"
3233.9452
8.7411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU'RE NOT PART OF THE SOLUTION, THEN YOU'RE PART OF THE PRECIPITATE.