WebMO Job Summary
514254: C6H12O2 n-butyl acetate (0°), 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
6
H
12
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-386.334698728 Hartree
ZPE
0.176035 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-386.148519 Hartree
Enthalpy
-386.147575 Hartree
Free Energy
-386.195441 Hartree
C
v
33.942 cal/mol-K
Entropy
100.743 cal/mol-K
Dipole Moment
2.0316 Debye
Server
batch (527294)
CPU time
693.1 sec
Geometry Sequence Energies
Step
Energy
0
-386.334698728
1
-386.334698728
2
-386.334698728
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.99155
0.23321300498
b
0.70693
0.02358064658
c
0.65506
0.02185044962
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
39.4535
0.9485
2
A"
53.2666
0.4365
3
A"
78.4399
0.4149
4
A'
101.1161
1.3180
5
A"
119.6830
0.0038
6
A"
190.5939
4.0620
7
A'
241.2083
5.6632
8
A"
252.5813
0.1881
9
A'
297.9680
1.6719
10
A'
426.4376
6.6965
11
A'
471.1279
3.1449
12
A"
603.3002
5.2830
13
A'
647.7951
5.9934
14
A"
751.7840
2.8170
15
A"
815.0951
0.5929
16
A'
889.6127
8.5329
17
A'
945.4533
8.1603
18
A"
960.3407
0.0102
19
A'
983.6360
2.4677
20
A'
1042.7728
3.7185
21
A'
1075.7247
53.8050
22
A"
1076.2145
7.3416
23
A'
1079.5523
70.1352
24
A'
1153.7782
5.6905
25
A"
1201.6578
2.0832
26
A"
1265.7500
0.5819
27
A'
1285.2665
445.9398
28
A'
1311.5066
18.3116
29
A"
1324.5462
0.0493
30
A"
1342.5881
0.1070
31
A'
1403.0155
0.1438
32
A'
1420.8311
51.1075
33
A'
1441.5172
2.5319
34
A'
1446.2660
4.5930
35
A'
1501.2963
12.2891
36
A"
1505.6442
7.7940
37
A'
1519.4382
0.3911
38
A'
1525.3176
0.2110
39
A"
1530.0209
6.3550
40
A'
1537.0770
1.9387
41
A'
1547.6922
5.2299
42
A'
1830.8718
233.2751
43
A'
3027.4149
14.0909
44
A'
3040.5151
11.9672
45
A'
3045.4636
44.2268
46
A"
3053.5921
4.7274
47
A'
3064.3209
30.0865
48
A'
3070.9031
4.3087
49
A"
3078.5503
9.4654
50
A"
3108.1333
7.0250
51
A"
3113.8031
97.7723
52
A'
3115.7583
39.5796
53
A"
3132.7184
7.3562
54
A'
3182.1102
8.6519
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP