WebMO Job Summary
269104: C4H8O3 trans-2-butene molozonide C1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
4
H
8
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-382.86076669 Hartree
ZPE
0.121636 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.731934 Hartree
Enthalpy
-382.730990 Hartree
Free Energy
-382.770370 Hartree
C
v
26.402 cal/mol-K
Entropy
82.882 cal/mol-K
Dipole Moment
3.8278 Debye
Server
class (270049)
CPU time
4138.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-382.855614216
1
-382.857523506
2
-382.858181315
3
-382.858665635
4
-382.859054894
5
-382.860132070
6
-382.860624371
7
-382.860751051
8
-382.860761946
9
-382.860764568
10
-382.860766241
11
-382.860766690
12
-382.860766690
13
-382.860766690
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.46362
0.11553392714
b
2.86461
0.09555310427
c
1.85570
0.06189948915
Partial Charges
Atom
Symbol
Charge
1
C
0.211933
2
O
-0.173895
3
O
-0.014070
4
O
-0.196744
5
C
0.137872
6
H
0.083780
7
C
-0.473719
8
H
0.129852
9
H
0.140017
10
H
0.136996
11
C
-0.465577
12
H
0.130073
13
H
0.122597
14
H
0.140008
15
H
0.090876
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
66.7323
0.8334
2
A
222.3401
0.0467
3
A
234.5291
0.0205
4
A
267.0074
1.5637
5
A
289.2316
0.4914
6
A
341.0120
0.2479
7
A
469.1317
5.3719
8
A
514.4095
5.6129
9
A
648.9752
0.7179
10
A
718.1084
5.0208
11
A
738.4923
40.3446
12
A
803.3381
3.5866
13
A
890.8078
0.1237
14
A
898.5520
11.7564
15
A
932.9373
4.1365
16
A
1011.2896
6.6835
17
A
1050.3149
41.0328
18
A
1088.7108
6.8827
19
A
1116.2124
3.7832
20
A
1157.0538
5.4110
21
A
1171.7568
0.0664
22
A
1301.9906
0.2696
23
A
1335.8713
2.0733
24
A
1367.1076
6.0202
25
A
1400.1373
5.6051
26
A
1410.4078
14.0415
27
A
1416.0272
10.7074
28
A
1485.0458
10.8362
29
A
1487.2479
0.3180
30
A
1497.1931
8.0651
31
A
1501.2460
8.1636
32
A
3017.4178
19.8745
33
A
3028.8337
19.2731
34
A
3037.2156
10.5475
35
A
3055.7862
15.3160
36
A
3091.9942
17.1841
37
A
3102.0609
13.7344
38
A
3111.7663
6.2702
39
A
3113.7026
28.6118
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The hours that make us happy make us wise. -- John Masefield