WebMO Job Summary
416728: C4H8O2, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
8
O
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-307.710211154 Hartree
ZPE
0.119410 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-307.583781 Hartree
Enthalpy
-307.582837 Hartree
Free Energy
-307.622034 Hartree
C
v
24.355 cal/mol-K
Entropy
82.496 cal/mol-K
Dipole Moment
1.5256 Debye
Server
batch (427894)
CPU time
919 sec
Geometry Sequence Energies
Step
Energy
0
-307.706320946
1
-307.708546613
2
-307.709488738
3
-307.709896572
4
-307.710168771
5
-307.710181830
6
-307.710195151
7
-307.710206080
8
-307.710210814
9
-307.710211154
10
-307.710211154
11
-307.710211154
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.90155
0.16349810908
b
3.06630
0.10228075851
c
2.21069
0.07374068096
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
34.9885
0.4374
2
A
212.7607
0.0319
3
A
229.4391
0.0803
4
A
242.7682
0.8467
5
A
300.8267
2.0073
6
A
348.1905
1.9871
7
A
488.6810
18.0373
8
A
596.8813
29.3402
9
A
630.6547
70.5644
10
A
755.3214
39.6060
11
A
786.6757
18.4739
12
A
918.4947
4.0645
13
A
948.8301
1.0727
14
A
982.4575
2.1597
15
A
1120.1352
74.1244
16
A
1132.7841
42.6449
17
A
1175.4309
149.5248
18
A
1216.7031
35.4676
19
A
1317.4189
1.2153
20
A
1350.4927
3.4058
21
A
1409.6237
20.5527
22
A
1433.0510
7.2140
23
A
1450.1727
10.2877
24
A
1518.3584
2.0196
25
A
1519.1507
1.3548
26
A
1531.3111
7.9856
27
A
1542.2257
13.8656
28
A
1842.9652
251.9580
29
A
3049.0671
8.2093
30
A
3054.8238
23.7108
31
A
3061.6049
18.9432
32
A
3120.8955
15.2299
33
A
3129.8169
31.0949
34
A
3138.0647
25.1766
35
A
3140.3260
21.4689
36
A
3683.5278
42.5584
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR.