WebMO Job Summary
153581: C3H4O acrolein, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
4
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-191.911973529 Hartree
ZPE
0.061657 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-191.845963 Hartree
Enthalpy
-191.845019 Hartree
Free Energy
-191.876595 Hartree
C
v
13.703 cal/mol-K
Entropy
66.459 cal/mol-K
Dipole Moment
3.1599 Debye
Server
batch (156040)
CPU time
139 sec
Geometry Sequence Energies
Step
Energy
0
-191.901513028
1
-191.911720087
2
-191.911958321
3
-191.911972739
4
-191.911973529
5
-191.911973529
6
-191.911973529
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
47.97993
1.60043819381
b
4.62831
0.15438380374
c
4.22113
0.14080174092
Partial Charges
Atom
Symbol
Charge
1
C
-0.322265
2
C
-0.098846
3
C
0.230495
4
O
-0.402305
5
H
0.102226
6
H
0.158724
7
H
0.163085
8
H
0.168886
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
174.2550
3.9791
2
A'
321.8843
9.3797
3
A'
572.6868
5.8220
4
A"
610.9084
7.3042
5
A'
929.7087
21.6387
6
A"
992.3845
36.1359
7
A"
1023.4348
8.0705
8
A"
1044.1197
8.0447
9
A'
1180.9714
36.6045
10
A'
1309.2639
2.3196
11
A'
1410.9556
5.9986
12
A'
1475.7176
9.7047
13
A'
1701.4986
2.3683
14
A'
1804.7823
211.4378
15
A'
2900.5927
106.2830
16
A'
3162.2478
6.3036
17
A'
3198.0052
2.7617
18
A'
3250.8936
7.8668
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN