WebMO Job Summary
269126: C4H8O3 trans ozonide from trans-2-butene C2, 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
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-382.943112947 Hartree
ZPE
0.122720 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-382.813254 Hartree
Enthalpy
-382.812310 Hartree
Free Energy
-382.850817 Hartree
C
v
25.899 cal/mol-K
Entropy
81.046 cal/mol-K
Dipole Moment
1.4342 Debye
Server
class (270071)
CPU time
1002.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-382.943112947
1
-382.943112947
2
-382.943112947
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.02465
0.20096069261
b
2.08993
0.06971256095
c
1.68481
0.05619921232
Partial Charges
Atom
Symbol
Charge
1
C
-0.340454
2
C
0.220910
3
O
-0.199648
4
O
-0.199648
5
C
0.220910
6
O
-0.387580
7
C
-0.340454
8
H
0.138095
9
H
0.137535
10
H
0.136402
11
H
0.100951
12
H
0.100951
13
H
0.136402
14
H
0.138095
15
H
0.137535
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
B
84.5421
3.9934
2
A
202.5217
0.5789
3
B
213.4657
0.0255
4
A
246.3618
1.0363
5
A
273.3864
3.9203
6
B
381.0955
0.0043
7
A
478.6098
4.6054
8
B
521.1890
10.8955
9
B
686.5857
3.2320
10
A
705.6115
2.5086
11
A
837.9976
3.8589
12
B
861.9899
4.6694
13
A
881.4514
26.8312
14
B
898.7954
36.8884
15
A
920.0481
6.1165
16
B
1091.4135
1.8634
17
A
1113.4489
1.0987
18
B
1124.6324
208.3135
19
A
1148.9775
7.6669
20
B
1152.6290
17.8236
21
A
1161.2482
60.4367
22
B
1337.6636
6.7877
23
A
1365.1062
19.0119
24
B
1390.4937
20.7355
25
A
1402.3982
0.7227
26
B
1418.4219
73.0080
27
A
1430.2291
3.9208
28
B
1484.4696
5.3566
29
B
1486.0342
7.8239
30
A
1486.3583
0.6750
31
A
1488.4924
3.8319
32
A
3008.0380
0.0067
33
B
3008.9565
109.5313
34
B
3046.0214
16.0845
35
A
3046.1836
0.4894
36
B
3116.2743
4.3878
37
A
3116.3905
14.6394
38
A
3125.1263
0.4373
39
B
3125.3507
29.7799
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.