WebMO Job Summary
442365: C5H8O2 2,4-pentandione enol Cs, 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
5
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-345.799878145 Hartree
ZPE
0.123559 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-345.668459 Hartree
Enthalpy
-345.667515 Hartree
Free Energy
-345.709050 Hartree
C
v
27.059 cal/mol-K
Entropy
87.419 cal/mol-K
Dipole Moment
2.9792 Debye
Server
batch (453511)
CPU time
438.4 sec
Geometry Sequence Energies
Step
Energy
0
-345.799805573
1
-345.799874974
2
-345.799878221
3
-345.799878145
4
-345.799878145
5
-345.799878145
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.79191
0.19319732186
b
1.70112
0.05674325536
c
1.33673
0.04458851330
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
41.3530
0.3579
2
A"
119.0047
1.2719
3
A"
153.3712
0.0204
4
A"
181.0336
0.0968
5
A'
235.5196
2.0668
6
A'
378.3004
5.4694
7
A'
394.9583
2.8126
8
A'
510.2582
12.9775
9
A"
552.1642
0.1968
10
A"
644.3321
0.2574
11
A'
650.1853
12.4024
12
A"
788.2160
31.8904
13
A'
925.7682
29.2576
14
A'
950.7309
1.4967
15
A"
959.6073
92.4618
16
A'
1017.6588
12.1042
17
A'
1045.1641
8.2024
18
A"
1054.2388
10.5093
19
A"
1078.4888
3.0591
20
A'
1204.5838
15.4238
21
A'
1285.3502
140.8812
22
A'
1409.1975
36.8086
23
A'
1417.4155
78.1716
24
A'
1438.3569
28.1685
25
A'
1485.5297
147.6695
26
A'
1498.6721
7.8493
27
A"
1499.7789
9.1929
28
A"
1504.5812
6.1615
29
A'
1517.4780
46.2163
30
A'
1675.3723
288.7882
31
A'
1705.5119
305.5999
32
A'
3027.1684
279.7797
33
A'
3052.2647
5.5260
34
A'
3058.7204
17.8536
35
A"
3109.4270
10.4650
36
A"
3114.9525
8.0057
37
A'
3158.9613
11.5483
38
A'
3167.2583
12.5813
39
A'
3225.2123
4.6501
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS