WebMO Job Summary
508345: C4H8O3 trans-2butene molozonide C1, 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
4
H
8
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-382.735407049 Hartree
ZPE
0.122881 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.605366 Hartree
Enthalpy
-382.604422 Hartree
Free Energy
-382.643775 Hartree
C
v
26.191 cal/mol-K
Entropy
82.827 cal/mol-K
Dipole Moment
3.5854 Debye
Server
batch (521388)
CPU time
2359.6 sec
Geometry Sequence Energies
Step
Energy
0
-382.724945228
1
-382.730818294
2
-382.731868063
3
-382.732242633
4
-382.733418278
5
-382.733812588
6
-382.734568599
7
-382.735090779
8
-382.735311011
9
-382.735378653
10
-382.735398924
11
-382.735405759
12
-382.735406824
13
-382.735407049
14
-382.735407049
15
-382.735407049
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.48129
0.11612333490
b
2.83110
0.09443533099
c
1.86094
0.06207427673
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
63.2081
0.8630
2
A
228.1434
0.1145
3
A
242.8957
0.0349
4
A
265.1082
1.8266
5
A
291.8495
0.5422
6
A
337.8801
0.2081
7
A
470.1003
5.8315
8
A
516.8376
6.0708
9
A
654.6506
0.8417
10
A
718.8147
3.4765
11
A
738.7356
38.2404
12
A
808.5585
2.3003
13
A
904.1422
0.2843
14
A
907.4760
8.5340
15
A
940.3858
5.0310
16
A
1019.2442
6.5619
17
A
1065.0690
36.3282
18
A
1099.5973
6.6457
19
A
1128.3399
4.1043
20
A
1169.5785
6.1981
21
A
1183.9303
0.2218
22
A
1311.9803
0.9993
23
A
1351.5032
4.1572
24
A
1379.1869
8.5808
25
A
1413.3930
6.3314
26
A
1435.3843
11.4343
27
A
1440.1715
8.7154
28
A
1514.3518
7.5436
29
A
1516.4048
0.4819
30
A
1525.9048
6.7761
31
A
1529.6228
6.9420
32
A
3035.1976
27.2690
33
A
3053.4541
17.8971
34
A
3061.5545
9.8503
35
A
3076.1785
20.4674
36
A
3122.2512
18.6229
37
A
3132.2365
15.6974
38
A
3141.8544
4.9486
39
A
3143.1934
32.4868
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS