WebMO Job Summary
324168: 3-Hexanone, 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
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-311.098747656 Hartree
ZPE
0.170314 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-310.920099 Hartree
Enthalpy
-310.919155 Hartree
Free Energy
-310.961644 Hartree
C
v
29.180 cal/mol-K
Entropy
89.425 cal/mol-K
Dipole Moment
2.4959 Debye
Server
batch (331921)
CPU time
311.5 sec
Geometry Sequence Energies
Step
Energy
0
-311.092506342
1
-311.098193996
2
-311.098710686
3
-311.098747342
4
-311.098747656
5
-311.098747656
6
-311.098747656
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.93313
0.26462073305
b
1.11185
0.03708732392
c
1.00524
0.03353119711
Partial Charges
Atom
Symbol
Charge
1
C
-0.432402
2
C
-0.348726
3
C
0.454206
4
C
-0.349968
5
C
-0.239564
6
C
-0.446500
7
H
0.139882
8
H
0.139882
9
H
0.147388
10
H
0.150103
11
H
0.150103
12
H
0.153412
13
H
0.153412
14
O
-0.445032
15
H
0.156781
16
H
0.156781
17
H
0.160588
18
H
0.160588
19
H
0.139063
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-26.0188
0.1306
2
A"
52.5994
0.0344
3
A"
91.5865
0.7892
4
A'
140.8963
1.0747
5
A"
195.6490
0.1024
6
A"
235.4357
0.0297
7
A'
278.3721
8.4824
8
A'
330.7459
3.0259
9
A'
408.0109
1.8751
10
A"
467.8444
0.0064
11
A'
649.7940
5.0836
12
A"
710.8282
0.3551
13
A"
780.3405
7.8435
14
A'
831.9985
1.9690
15
A"
879.9985
1.4912
16
A'
906.1950
12.5524
17
A'
1005.1707
6.0646
18
A"
1030.3926
0.4036
19
A'
1031.4339
18.6886
20
A'
1058.4039
0.3075
21
A'
1133.3005
15.7031
22
A'
1152.0246
49.2473
23
A"
1158.8347
0.0569
24
A"
1258.3654
0.0108
25
A"
1301.7752
0.2520
26
A'
1330.5111
7.8504
27
A"
1341.2859
0.5445
28
A'
1389.3991
12.9562
29
A'
1418.3488
29.9854
30
A'
1441.7172
5.2793
31
A'
1442.3695
0.4469
32
A'
1478.8952
2.3600
33
A'
1491.1944
12.6567
34
A'
1517.3667
2.7365
35
A"
1523.0881
5.6604
36
A'
1528.5975
8.1035
37
A"
1528.8050
6.0362
38
A'
1536.5198
4.3529
39
A'
1809.0095
109.2832
40
A'
3013.6803
11.8878
41
A'
3028.8951
21.1756
42
A"
3039.1639
2.6694
43
A'
3039.9063
32.1171
44
A"
3055.8074
19.5963
45
A'
3063.2316
18.4930
46
A'
3065.5725
25.7615
47
A"
3087.0724
0.3647
48
A"
3111.6868
65.0481
49
A'
3113.1568
41.2838
50
A'
3133.1892
25.4665
51
A"
3140.9376
24.4991
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Everywhere is walking distance if you have the time. -- Steven Wright